<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.62741"
                        y3="0.32794"
                        z3="-0.41715"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.18449"
                        y3="-2.47482"
                        z3="1.90214"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.05298"
                        y3="3.63219"
                        z3="-0.20662"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.41442"
                        y3="-1.30499"
                        z3="0.68739"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35708"
                        y3="0.84979"
                        z3="0.48424"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65309"
                        y3="-0.18304"
                        z3="1.09741"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.73655"
                        y3="1.9072"
                        z3="1.54093"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16644"
                        y3="1.54751"
                        z3="-0.7798"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61227"
                        y3="0.00621"
                        z3="0.14689"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.69653"
                        y3="2.96615"
                        z3="0.9740"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.80503"
                        y3="2.62391"
                        z3="-1.29028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.13719"
                        y3="-1.48155"
                        z3="1.30543"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.87681"
                        y3="-0.43453"
                        z3="0.25234"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9241"
                        y3="4.73384"
                        z3="-0.71583"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.39447"
                        y3="-2.40917"
                        z3="0.5267"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.06958"
                        y3="0.23791"
                        z3="0.55972"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.83908"
                        y3="-1.32335"
                        z3="-0.83333"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2134"
                        y3="0.02095"
                        z3="-0.21349"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.98749"
                        y3="-1.53776"
                        z3="-1.59972"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.12755"
                        y3="-3.17924"
                        z3="-0.66969"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.17547"
                        y3="-0.86641"
                        z3="-1.29333"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.90819"
                        y3="-3.82251"
                        z3="-1.66424"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.98339"
                        y3="0.16926"
                        z3="2.10978"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.19027"
                        y3="2.41446"
                        z3="1.88467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.1887"
                        y3="1.43506"
                        z3="2.43225"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.36131"
                        y3="0.81433"
                        z3="-1.58593"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.14561"
                        y3="2.02026"
                        z3="-0.54844"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.67698"
                        y3="2.49842"
                        z3="0.72651"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.88837"
                        y3="3.74105"
                        z3="1.74685"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.34593"
                        y3="3.15159"
                        z3="-2.15363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.74213"
                        y3="2.14433"
                        z3="-1.6576"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.91901"
                        y3="4.41709"
                        z3="-1.06295"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.41062"
                        y3="5.23889"
                        z3="-1.54987"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.05604"
                        y3="5.48433"
                        z3="0.07987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.34053"
                        y3="-3.06802"
                        z3="1.43413"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.42473"
                        y3="-1.96487"
                        z3="0.48174"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.11043"
                        y3="0.92955"
                        z3="1.3994"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.92076"
                        y3="-1.85599"
                        z3="-1.08128"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.13758"
                        y3="0.54421"
                        z3="0.02911"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.95587"
                        y3="-2.23353"
                        z3="-2.43759"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.06852"
                        y3="-1.0366"
                        z3="-1.89187"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.72557"
                        y3="-4.37865"
                        z3="-2.51577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C18H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H20N2O2/c1-3-11-20-16(21)15(14-7-5-4-6-8-14)18(17(20)22)9-12-19(2)13-10-18/h1,4-8,15H,9-13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,20,21,18,19,16,17,7,8,15,10,11,13,6,12,9,5,3,4,2,1/E:(5,6)(7,8)(9,10)(12,13)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,21.1,22.1/rA:42O1O1NNCCCCC3CCC3C3CCC3C3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s4s5;s3s7;s3s8;s2s4s6;s6;s3;s4;s13;s13;s16;s17;s15;s18s19;s20;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;/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-16104.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=000297107.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 12 10 11 14 9 12 15 6 7 8 9 12 13 23 10 24 25 11 26 27 28 29 30 31 16 17 32 33 34 20 35 36 18 37 19 38 21 39 21 40 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2051 1.2026 1.5005 1.5008 1.4939 1.432 1.4298 1.4851 1.5694 1.5423 1.5358 1.5495 1.5343 1.5083 1.1217 1.5376 1.1111 1.1053 1.5372 1.107 1.1117 1.1141 1.1111 1.1111 1.1149 1.4033 1.4036 1.1003 1.102 1.1017 1.4476 1.1227 1.1229 1.3976 1.0886 1.3972 1.0902 1.3982 1.0894 1.3985 1.0896 1.2046 1.0885 1.0333</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 10 11 9 9 12 6 6 6 7 7 8 5 5 5 12 12 13 5 5 5 10 10 24 5 5 5 11 11 26 1 1 4 3 3 3 7 7 28 3 3 3 8 8 30 2 2 4 6 6 16 3 3 3 32 32 33 4 4 4 20 20 35 13 13 18 13 13 19 16 16 21 17 17 21 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">11 14 14 12 15 15 7 8 9 8 9 9 12 13 23 13 23 23 10 24 25 24 25 25 11 26 27 26 27 27 4 5 5 7 28 29 28 29 29 8 30 31 30 31 31 4 6 6 16 17 17 32 33 34 33 34 34 20 35 36 35 36 36 18 37 37 19 38 38 21 39 39 21 40 40 19 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">109.9232 110.2073 110.2212 113.5555 123.2832 122.9868 109.9909 113.6487 104.3696 109.6516 108.8514 110.1375 106.1648 114.3964 109.6008 110.6562 107.1656 108.6119 111.9107 108.6469 111.1169 108.6893 109.6387 106.6643 112.0869 111.0067 108.7932 109.4637 109.1467 106.1508 122.5158 129.7133 107.7226 109.1484 112.891 108.1653 110.0105 109.3679 107.1787 109.5765 108.0737 112.8305 109.2355 109.8396 107.1916 123.7393 128.9431 107.2775 119.1422 121.1419 119.7156 114.9924 108.9194 109.0252 108.3305 108.4009 106.8724 111.2998 108.4916 108.3987 110.3012 110.2779 107.9784 120.0039 120.3495 119.6466 119.9574 120.5275 119.5135 120.2385 119.7713 119.99 120.289 119.7328 119.978 119.7952 120.111 120.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">15 20 15 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">20 22 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">22 42 22 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">13 17 13 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1708</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3837</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9328</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8805</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 12 12 15 15 9 9 15 15 9 9 9 12 12 12 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 13 13 23 23 5 5 12 12 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 17 17 6 6 16 16 13 13 37 37 13 13 38 38 16 16 39 39 17 17 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">7 28 29 7 28 29 8 30 31 8 30 31 32 33 34 32 33 34 1 5 1 5 2 6 2 6 20 35 36 20 35 36 12 13 23 12 13 23 12 13 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 4 1 4 1 4 2 4 2 4 2 4 16 17 16 17 16 17 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 18 37 18 37 19 38 19 38 21 39 21 39 21 40 21 40 19 41 19 41 18 41 18 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">62.4068 -60.2639 -178.6856 -175.9134 61.416 -57.0057 -62.0466 179.0151 60.6738 176.2818 57.3436 -60.9978 -60.9282 177.2972 61.0188 60.5746 -61.2 -177.4784 179.509 -2.7931 4.1871 -178.115 174.3667 -3.5129 -10.2956 171.8247 90.094 -148.3687 -31.3528 -84.7924 36.7449 153.7607 107.1032 -130.5695 -8.3265 -129.5315 -7.2043 115.0388 -9.5209 112.8064 -124.9506 178.4107 58.3944 -58.6554 52.7379 -67.2784 175.6718 -67.8069 172.1768 55.1271 -175.7789 61.4677 -54.9827 -52.2286 -174.9819 68.5676 67.5324 -55.221 -171.6714 -174.8747 7.649 67.7133 -109.763 -52.5317 129.992 -169.5401 8.1929 65.7884 -116.4786 -52.4691 125.2638 98.3976 -81.413 -141.7556 38.4338 -24.3829 155.8065 -58.1359 66.2434 -176.2919 61.8557 -173.7651 -56.3004 178.0959 -57.5249 59.9399 57.3223 175.5405 -67.1567 -179.0547 -60.8365 56.4663 -63.2693 54.949 172.2518 -179.8375 0.1839 -0.0241 179.9973 179.9968 -0.4573 0.1873 179.7331 -0.089 -179.9389 179.8898 0.0399 -0.2387 179.5931 -179.7892 0.0426 0.0387 -179.7735 179.8883 0.0761 0.1256 179.9378 -179.7058 0.1065</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 75988 LenC2= 13432 LenP2D= 43179.</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= 260 RedAO= T EigKep= 8.45D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 12 out of a maximum of 252</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="120">0.00125 0.00449 0.00474 0.00534 0.00564 0.00594 0.00725 0.00768 0.01115 0.01256 0.01504 0.01527 0.02058 0.02064 0.02078 0.02085 0.02104 0.02113 0.02115 0.02117 0.02120 0.02422 0.02900 0.03331 0.03479 0.03764 0.04199 0.04547 0.04690 0.04823 0.04978 0.05015 0.05348 0.05450 0.05707 0.05815 0.06526 0.06840 0.07040 0.07167 0.07257 0.07865 0.08200 0.08245 0.08381 0.08523 0.08667 0.08878 0.09191 0.10895 0.11618 0.12329 0.13826 0.14740 0.15757 0.15979 0.15990 0.16000 0.16000 0.16000 0.16001 0.16015 0.16055 0.16094 0.16565 0.17696 0.19855 0.21807 0.22000 0.22098 0.22659 0.23520 0.24964 0.24993 0.25073 0.25433 0.25671 0.27038 0.27427 0.27590 0.28022 0.28386 0.29219 0.30358 0.31286 0.31358 0.31460 0.31512 0.31994 0.32137 0.32248 0.32454 0.32473 0.32487 0.32514 0.32729 0.32985 0.33110 0.33321 0.33479 0.33569 0.34077 0.34797 0.34870 0.34911 0.34988 0.35070 0.36055 0.38761 0.39935 0.41598 0.41637 0.42926 0.45258 0.45899 0.45930 0.48343 0.78262 1.02635 1.05246</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.39384149D-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">0.00183513 0.00000652 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000630 0.00000094 0.00000094</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="245">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</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">0.000227 0.000028 0.009721 0.001836</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">-1.353151e-06</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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 12 10 11 14 9 12 15 6 7 8 9 12 13 23 10 24 25 11 26 27 28 29 30 31 16 17 32 33 34 20 35 36 18 37 19 38 21 39 21 40 22 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.2555 1.2515 1.482 1.4851 1.4763 1.4196 1.4163 1.4759 1.5824 1.5693 1.5519 1.5434 1.5389 1.5317 1.1042 1.5392 1.1071 1.1079 1.5422 1.1048 1.1068 1.119 1.1067 1.1066 1.116 1.4167 1.4193 1.1194 1.1049 1.1052 1.4768 1.1053 1.1051 1.4129 1.097 1.4118 1.097 1.4134 1.0957 1.4143 1.0957 1.2317 1.0956 1.0751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 10 11 9 9 12 6 6 6 7 7 8 5 5 5 12 12 13 5 5 5 10 10 24 5 5 5 11 11 26 1 1 4 3 3 3 7 7 28 3 3 3 8 8 30 2 2 4 6 6 16 3 3 3 32 32 33 4 4 4 20 20 35 13 13 18 13 13 19 16 16 21 17 17 21 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">11 14 14 12 15 15 7 8 9 8 9 9 12 13 23 13 23 23 10 24 25 24 25 25 11 26 27 26 27 27 4 5 5 7 28 29 28 29 29 8 30 31 30 31 31 4 6 6 16 17 17 32 33 34 33 34 34 20 35 36 35 36 36 18 37 37 19 38 38 21 39 39 21 40 40 19 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">111.068 112.1156 111.9767 113.3589 123.2941 123.3443 108.8392 114.9712 103.0646 108.3054 108.2903 113.097 104.249 115.604 109.8847 110.6059 108.1816 108.0853 112.9518 107.1205 110.4378 107.9729 110.2501 107.9031 113.1868 110.509 107.5928 109.4174 108.7028 107.228 122.9823 129.0548 107.8783 109.978 111.795 108.3708 110.2661 108.9448 107.3931 111.2044 108.0229 111.482 108.6091 109.6424 107.7621 124.228 128.602 107.156 119.4124 121.7687 118.8057 113.3461 109.6094 109.7143 107.9616 108.0359 108.0205 112.8692 107.5193 107.345 109.7575 109.8401 109.4202 120.7939 119.4802 119.7239 120.4711 120.3405 119.1825 120.0589 119.8449 120.0953 120.3469 119.6722 119.9802 119.522 120.232 120.2443</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">15 20 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">20 22 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">22 42 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">13 17 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.952</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1941</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6718</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 12 12 15 15 9 9 15 15 9 9 9 12 12 12 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 13 13 23 23 5 5 12 12 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 17 17 6 6 16 16 13 13 37 37 13 13 38 38 16 16 39 39 17 17 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">7 28 29 7 28 29 8 30 31 8 30 31 32 33 34 32 33 34 1 5 1 5 2 6 2 6 20 35 36 20 35 36 12 13 23 12 13 23 12 13 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 4 1 4 1 4 2 4 2 4 2 4 16 17 16 17 16 17 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 18 37 18 37 19 38 19 38 21 39 21 39 21 40 21 40 19 41 19 41 18 41 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">60.7557 -62.0846 179.7499 -173.1275 64.0322 -54.1333 -59.7419 -178.8312 62.9525 174.0643 54.975 -63.2413 -63.164 176.15 57.692 62.4572 -58.2288 -176.6867 177.8132 -5.2571 -2.7681 174.1617 172.7517 -8.5111 -6.6667 172.0705 94.3992 -144.4115 -26.7745 -86.2396 34.9497 152.5868 94.4987 -143.8773 -21.2355 -143.8349 -22.2109 100.4309 -20.3095 101.3145 -136.0436 176.6182 57.8623 -59.3996 50.9769 -67.779 174.9592 -72.0157 169.2284 51.9666 -171.3706 65.512 -51.2536 -49.415 -172.5324 70.7019 70.6149 -52.5025 -169.2682 -167.2404 16.0764 77.5562 -99.127 -42.4824 140.8344 -163.2484 18.0877 71.8741 -106.7899 -46.3268 135.0092 104.1858 -74.4777 -137.6648 43.6717 -19.4051 161.9314 -57.4071 66.3286 -176.049 60.8526 -175.4118 -57.7894 178.5077 -57.7567 59.8657 54.9602 173.6982 -68.788 178.6785 -62.5834 54.9304 -64.5215 54.2165 171.7304 -178.3518 2.1569 0.3514 -179.1398 178.4334 -2.456 -0.2379 178.8727 -0.1341 -179.8063 179.356 -0.3163 -0.0927 179.6234 -179.2135 0.5025 -0.2004 -179.7297 179.4711 -0.0583 0.3131 179.8424 -179.402</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.627409"
                                 y3="0.327941"
                                 z3="-0.41715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.184485"
                                 y3="-2.474823"
                                 z3="1.90214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.052982"
                                 y3="3.632185"
                                 z3="-0.206621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.414417"
                                 y3="-1.304994"
                                 z3="0.687388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.357078"
                                 y3="0.849792"
                                 z3="0.484236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.653092"
                                 y3="-0.183038"
                                 z3="1.097407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.736552"
                                 y3="1.907199"
                                 z3="1.54093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.166438"
                                 y3="1.547514"
                                 z3="-0.779802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.612267"
                                 y3="0.006206"
                                 z3="0.146885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.696533"
                                 y3="2.966147"
                                 z3="0.974003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.805034"
                                 y3="2.623905"
                                 z3="-1.290275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.137193"
                                 y3="-1.481549"
                                 z3="1.30543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.876806"
                                 y3="-0.43453"
                                 z3="0.252342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.924102"
                                 y3="4.733844"
                                 z3="-0.715831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.394472"
                                 y3="-2.409171"
                                 z3="0.526702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.069579"
                                 y3="0.237908"
                                 z3="0.559723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.839079"
                                 y3="-1.323345"
                                 z3="-0.833331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.213404"
                                 y3="0.020953"
                                 z3="-0.213491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.987485"
                                 y3="-1.537758"
                                 z3="-1.599715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.127545"
                                 y3="-3.179245"
                                 z3="-0.669694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.175474"
                                 y3="-0.866408"
                                 z3="-1.293327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.908186"
                                 y3="-3.822511"
                                 z3="-1.664237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.983389"
                                 y3="0.169264"
                                 z3="2.109781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.190273"
                                 y3="2.414462"
                                 z3="1.884666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.1887"
                                 y3="1.435063"
                                 z3="2.432248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.36131"
                                 y3="0.814332"
                                 z3="-1.585932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.145606"
                                 y3="2.020261"
                                 z3="-0.548442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.676978"
                                 y3="2.498423"
                                 z3="0.726514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.888371"
                                 y3="3.741049"
                                 z3="1.746852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.34593"
                                 y3="3.151592"
                                 z3="-2.153628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.742128"
                                 y3="2.144332"
                                 z3="-1.657598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.919013"
                                 y3="4.41709"
                                 z3="-1.06295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.41062"
                                 y3="5.238888"
                                 z3="-1.549871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.056041"
                                 y3="5.484325"
                                 z3="0.079873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.340531"
                                 y3="-3.06802"
                                 z3="1.434128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.424726"
                                 y3="-1.964865"
                                 z3="0.481739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.110427"
                                 y3="0.929548"
                                 z3="1.399403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.92076"
                                 y3="-1.855994"
                                 z3="-1.081279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.137577"
                                 y3="0.544206"
                                 z3="0.029113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.955866"
                                 y3="-2.233531"
                                 z3="-2.437585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.068521"
                                 y3="-1.036603"
                                 z3="-1.891874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.725565"
                                 y3="-4.378648"
                                 z3="-2.515771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O2/c1-3-11-20-16(21)15(14-7-5-4-6-8-14)18(17(20)22)9-12-19(2)13-10-18/h1,4-8,15H,9-13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,20,21,18,19,16,17,7,8,15,10,11,13,6,12,9,5,3,4,2,1/E:(5,6)(7,8)(9,10)(12,13)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,21.1,22.1/rA:42O1O1NNCCCCC3CCC3C3CCC3C3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s4s5;s3s7;s3s8;s2s4s6;s6;s3;s4;s13;s13;s16;s17;s15;s18s19;s20;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.597971 0.000000 3.666220 6.578278 0.000000 2.314699 2.323921 5.030470 0.000000 2.497845 3.654697 2.950132 2.408805 0.000000 3.649201 2.473755 4.378025 2.387780 1.569446 0.000000 3.146978 4.492316 2.475811 3.392082 1.542307 2.548904 0.000000 3.069928 4.834494 2.482212 3.576108 1.535799 2.599145 2.516061 0.000000 1.205057 3.530544 3.685850 1.431968 1.549497 2.463972 2.514759 2.529461 0.000000 3.124415 5.831280 1.500546 4.290033 2.552052 3.931073 1.537641 2.925579 3.074488 0.000000 3.058570 6.096531 1.500804 4.440579 2.548927 3.963090 2.921315 1.537192 3.093445 2.457408 0.000000 3.527423 1.202553 5.410660 1.429842 2.481504 1.534260 3.449392 3.689933 2.394052 4.724763 4.902902 0.000000 4.617092 3.122272 5.033138 3.432072 2.587179 1.508264 3.738154 2.814103 3.518380 4.985394 4.350397 2.502286 0.000000 4.471670 7.953917 1.493920 6.220640 4.356786 5.839991 3.806989 3.811450 4.815816 2.456029 2.456449 6.775666 6.488170 0.000000 2.904634 2.923552 6.231801 1.485104 3.843646 3.816938 4.733752 4.890866 2.567129 5.438864 5.582076 2.561681 4.713629 7.265521 0.000000 5.780835 4.181478 5.394804 4.743740 3.481678 2.511117 4.270355 3.455087 4.705720 5.507335 4.912036 3.714296 1.403340 6.839395 6.071571 0.000000 4.780112 3.397997 5.771833 3.591401 3.358811 2.536654 4.765229 3.323014 3.826267 5.845233 4.772936 2.916330 1.403603 7.131962 4.577299 2.427394 0.000000 6.850726 5.190085 6.385598 5.851674 4.697138 3.799459 5.580142 4.362228 5.836825 6.709073 5.754958 4.846888 2.425728 7.754526 7.079365 1.397593 2.797992 0.000000 6.033766 4.582345 6.707786 4.966061 4.607532 3.815642 5.966559 4.260219 5.156758 6.989221 5.639006 4.266924 2.425043 8.014857 5.852048 2.796945 1.397195 2.419519 0.000000 3.551619 3.529309 6.911201 2.421371 4.549643 4.453296 5.717835 5.255162 3.328575 6.375998 5.984205 3.277924 4.941502 7.915838 1.447628 6.340229 4.382379 7.117375 5.451876 0.000000 6.962282 5.359664 6.982480 5.946635 5.162277 4.311587 6.312995 4.707770 6.027737 7.369514 6.081756 5.072577 2.803477 8.300672 6.989765 2.424111 2.424692 1.398175 1.398536 6.742862 0.000000 4.393035 4.349090 7.643854 3.480207 5.371433 5.237613 6.668988 5.824385 4.245798 7.286356 6.550807 4.175577 5.429351 8.608771 2.652210 6.797878 4.580200 7.372296 5.402949 1.204585 6.773997 0.000000 4.410036 2.769938 4.637278 3.153746 2.214129 1.121657 2.510420 3.304039 3.258371 4.036648 4.558958 2.151248 2.147752 6.105160 4.534800 2.599919 3.409105 3.981531 4.548702 5.349384 4.779453 6.207953 0.000000 4.194193 4.889320 2.720664 4.224081 2.170021 2.753359 1.111069 2.802063 3.474008 2.166495 3.333880 3.952423 3.691291 4.075868 5.638476 3.844901 4.906859 5.129984 5.965346 6.571651 6.061813 7.476502 2.391783 0.000000 3.378561 4.177782 3.436480 3.256286 2.197473 2.791460 1.105350 3.488024 2.728356 2.174532 3.926541 3.298789 4.200559 4.618785 4.456807 4.803381 5.238346 6.179188 6.521879 5.638733 6.924669 6.703800 2.534601 1.777817 0.000000 3.245777 4.797547 3.441368 3.579488 2.191560 2.877532 3.489545 1.106967 2.747859 3.926613 2.173091 3.725527 2.689914 4.619822 4.737988 3.502973 2.705526 4.165534 3.525523 4.794012 4.178319 5.163047 3.802813 3.825535 4.351277 0.000000 4.137249 5.209116 2.747532 4.374736 2.166675 2.793907 2.814388 1.111660 3.485077 3.360103 2.172487 4.164743 2.683637 4.100568 5.771304 2.847189 3.426626 3.677065 4.142124 6.145167 4.250625 6.686451 3.243247 2.643496 3.830921 1.773632 0.000000 2.453857 5.856897 2.189411 4.007689 2.856330 4.291522 2.185880 3.355329 2.771412 1.114131 2.754516 4.756662 5.437279 2.764831 4.919778 6.177432 6.118317 7.382332 7.334047 5.872579 7.896705 6.801539 4.553756 3.093460 2.501047 4.173100 4.057869 0.000000 4.108332 6.554228 2.127389 5.177803 3.506911 4.720092 2.175338 3.926553 4.072491 1.111112 3.412590 5.526030 5.817695 2.655509 6.290478 6.185672 6.797008 7.410379 7.927123 7.333987 8.200095 8.297190 4.597431 2.469734 2.505370 4.973348 4.175464 1.790841 0.000000 4.024116 6.956087 2.126436 5.392049 3.500962 4.763090 3.918017 2.173243 4.097490 3.411831 1.111129 5.785728 4.856904 2.657331 6.504059 5.245715 5.151942 5.861106 5.780007 6.742085 6.109626 7.163676 5.370105 4.139890 4.968601 2.507040 2.466011 3.762397 4.235602 0.000000 2.371015 6.141674 2.189512 4.183803 2.860358 4.329409 3.361249 2.183882 2.800822 2.757314 1.114927 4.949986 4.836846 2.761451 5.092260 5.630585 5.052647 6.485564 5.994195 5.428165 6.649456 5.969157 5.051978 4.044104 4.187623 2.489676 3.095905 2.585211 3.763133 1.791644 0.000000 4.150088 8.119232 2.198055 6.170068 4.656491 6.211944 4.224083 4.223109 4.756804 2.783679 2.781384 6.938421 6.947524 1.100306 7.028512 7.480766 7.459541 8.421340 8.404466 7.647573 8.848738 8.323121 6.583235 4.729336 4.909468 4.900397 4.746645 2.634776 3.068264 3.067869 2.627564 0.000000 5.184692 8.600121 2.124552 6.915760 4.950930 6.376854 4.594298 4.087341 5.504598 3.408378 2.696713 7.412060 6.800207 1.101978 7.985795 7.037924 7.357777 7.787323 8.078907 8.494331 8.279185 9.075770 6.695179 4.726128 5.511407 4.766312 4.230450 3.780971 3.652417 2.419688 3.114126 1.785411 0.000000 5.211697 8.466915 2.125707 6.846576 4.952664 6.363472 4.083083 4.601840 5.496473 2.696282 3.409447 7.328531 7.108437 1.101714 7.913373 7.350315 7.896219 8.321084 8.807260 8.696230 9.002737 9.470004 6.450468 4.210376 4.762612 5.516097 4.758683 3.117582 2.417839 3.654401 3.777949 1.785989 1.769992 0.000000 3.878412 2.635645 7.017306 2.126868 4.492842 4.171125 5.228476 5.699959 3.411485 6.085854 6.494469 2.718115 5.110560 8.103383 1.122681 6.400237 5.065017 7.430375 6.319308 2.117499 7.398948 3.218081 4.688812 6.055210 4.754021 5.611895 6.478761 5.621317 6.831227 7.452114 6.089784 7.911821 8.875455 8.663576 0.000000 2.588566 3.912033 6.117677 2.125809 4.163264 4.492500 4.831257 5.179262 2.698565 5.248224 5.573117 3.423439 5.522752 6.968411 1.122877 6.858155 5.463387 7.922616 6.755096 2.117356 7.881656 3.218067 5.161057 5.849353 4.512628 5.131595 6.150645 4.532106 6.043042 6.527042 4.928833 6.585678 7.751008 7.584539 1.816446 0.000000 6.048517 4.517037 5.217043 5.096504 3.587127 2.714322 3.971785 3.714551 4.972444 5.237897 5.043416 4.045894 2.167551 6.655326 6.497120 1.088622 3.417156 2.154885 3.885540 6.971348 3.407430 7.560055 2.367902 3.311759 4.450259 4.059944 2.973933 6.033921 5.745715 5.432119 5.862444 7.387847 6.907134 7.012813 6.759785 7.206106 0.000000 4.219022 3.134619 5.897524 2.980744 3.377127 2.759910 4.876913 3.499108 3.375263 5.858963 4.805366 2.637395 2.170974 7.186985 3.725905 3.419757 1.090185 3.888122 2.154391 3.348516 3.408432 3.494276 3.780007 5.250451 5.256020 2.774581 3.919161 5.930665 6.871421 5.275448 4.840013 7.354983 7.482798 8.005617 4.293285 4.619321 4.325236 0.000000 7.780805 6.095563 6.922009 6.839700 5.521934 4.666984 6.216810 5.135484 6.772275 7.311886 6.432772 5.792743 3.411801 8.244715 8.105664 2.156845 3.887370 1.089379 3.407426 8.193559 2.159704 8.460404 4.661227 5.605065 6.825721 5.049165 4.295130 8.085333 7.907868 6.452261 7.261938 9.005580 8.210488 8.726711 8.422846 8.933831 2.476998 4.977497 0.000000 6.466549 5.154802 7.446790 5.452248 5.386977 4.690784 6.827018 4.982515 5.706465 7.766621 6.249430 4.913517 3.411229 8.678873 6.119147 3.886489 2.156220 3.407447 1.089553 5.464511 2.160045 5.175126 5.508414 6.923453 7.372332 4.092249 4.994061 8.008236 8.756241 6.323135 6.468788 8.979676 8.700074 9.540551 6.613498 7.021865 4.975081 2.474623 4.308165 0.000000 7.953875 6.349553 7.881019 6.982343 6.216230 5.400036 7.358599 5.651972 7.062359 8.366673 6.946934 6.125372 3.891940 9.142096 7.964278 3.410348 3.410576 2.160236 2.160376 7.607102 1.088466 7.515819 5.844285 7.068904 7.997498 5.067287 5.151552 8.907588 9.190464 6.850239 7.520517 9.707244 9.026518 9.857468 8.371559 8.867410 4.304926 4.304926 2.488758 2.488724 0.000000 5.231588 5.175981 8.364089 4.450212 6.181374 6.026293 7.546313 6.458534 5.131230 8.131751 7.168331 5.051503 6.016277 9.290679 3.685501 7.332439 4.987200 7.741339 5.578768 2.237891 6.975132 1.033319 7.029770 8.317489 7.653127 5.673331 7.284232 7.662356 9.172019 7.664141 6.579210 8.994444 9.671047 10.204157 4.206855 4.206966 8.178774 3.927415 8.821204 5.150091 7.597244 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3326591 0.2631411 0.1817919</array>
                  </module>
               </module>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1806 -7.4856 10.8796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2323 -4.9179 2.6856 3.1806 -7.4856 10.8796</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.2675 -23.6945 -5.9583 -33.7217 -7.6532 9.5478 -0.2011 -11.9795 -38.7090 18.1021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3386.6038 -4045.9844 -1021.4197 304.2105 8.1366 202.1630 86.0621 118.1736 58.5249 -1252.8641 -745.6890 -758.8500 18.4544 23.6574 95.2523</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="-2.452083"
                                 y3="0.216492"
                                 z3="-0.83579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.10921"
                                 y3="-2.287714"
                                 z3="2.167052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.176793"
                                 y3="3.729455"
                                 z3="-0.101775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.341463"
                                 y3="-1.26993"
                                 z3="0.609484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.352107"
                                 y3="0.902247"
                                 z3="0.396996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.677375"
                                 y3="-0.096591"
                                 z3="1.065245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.91623"
                                 y3="1.863042"
                                 z3="1.502171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.227746"
                                 y3="1.768799"
                                 z3="-0.752522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.493276"
                                 y3="-0.02927"
                                 z3="-0.063453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.868915"
                                 y3="2.932463"
                                 z3="0.938454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.740713"
                                 y3="2.869373"
                                 z3="-1.231152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.16235"
                                 y3="-1.344505"
                                 z3="1.390595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.888994"
                                 y3="-0.471068"
                                 z3="0.206335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.991415"
                                 y3="4.872187"
                                 z3="-0.560097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.322728"
                                 y3="-2.368304"
                                 z3="0.514884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.149461"
                                 y3="0.109801"
                                 z3="0.490516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.780095"
                                 y3="-1.366634"
                                 z3="-0.889407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.27896"
                                 y3="-0.188201"
                                 z3="-0.304289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.908248"
                                 y3="-1.667299"
                                 z3="-1.683149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.981836"
                                 y3="-3.35399"
                                 z3="-0.530653">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.161306"
                                 y3="-1.077375"
                                 z3="-1.39658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.714045"
                                 y3="-4.188292"
                                 z3="-1.396245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.048309"
                                 y3="0.326378"
                                 z3="2.01533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.049988"
                                 y3="2.382176"
                                 z3="1.955801">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.42066"
                                 y3="1.281917"
                                 z3="2.299253">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.514081"
                                 y3="1.133332"
                                 z3="-1.609699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.151824"
                                 y3="2.248109"
                                 z3="-0.376691">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.799708"
                                 y3="2.453026"
                                 z3="0.543704">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.169341"
                                 y3="3.613575"
                                 z3="1.757313">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.213909"
                                 y3="3.508676"
                                 z3="-1.964791">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.611888"
                                 y3="2.402918"
                                 z3="-1.749692">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.946675"
                                 y3="4.565246"
                                 z3="-1.05641">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.411255"
                                 y3="5.475553"
                                 z3="-1.281371">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.244905"
                                 y3="5.518103"
                                 z3="0.300075">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.36002"
                                 y3="-2.866974"
                                 z3="1.500608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.305887"
                                 y3="-1.913783"
                                 z3="0.295607">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.249344"
                                 y3="0.792462"
                                 z3="1.343422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.820376"
                                 y3="-1.845075"
                                 z3="-1.120811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.247166"
                                 y3="0.267424"
                                 z3="-0.068542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.810726"
                                 y3="-2.365284"
                                 z3="-2.522161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.036306"
                                 y3="-1.313893"
                                 z3="-2.012104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.484137"
                                 y3="-4.917175"
                                 z3="-2.152363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O2/c1-3-11-20-16(21)15(14-7-5-4-6-8-14)18(17(20)22)9-12-19(2)13-10-18/h1,4-8,15H,9-13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,20,21,18,19,16,17,7,8,15,10,11,13,6,12,9,5,3,4,2,1/E:(5,6)(7,8)(9,10)(12,13)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,21.1,22.1/rA:42O1O1NNCCCCC3CCC3C3CCC3C3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s4s5;s3s7;s3s8;s2s4s6;s6;s3;s4;s13;s13;s16;s17;s15;s18s19;s20;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.357025 8.879750 8.602766 9.669269 6.590272 4.679883 5.514303 4.761260 4.219504 3.793991 3.643522 2.401938 3.114588 1.799105 0.000000 5.425882 8.364104 2.121699 6.854877 4.989810 6.375734 4.070612 4.612943 5.609853 2.689689 3.409255 7.254079 7.277917 1.105152 7.889716 7.641020 8.063194 8.688382 9.061907 8.914783 9.349787 9.867797 6.382897 4.170507 4.756192 5.521364 4.763259 3.124398 2.399266 3.645869 3.782411 1.800131 1.788226 0.000000 3.869754 2.622363 6.890612 2.093349 4.410975 4.134045 4.945461 5.767453 3.354117 5.847279 6.556702 2.675774 5.046744 8.017293 1.105312 6.343174 5.010363 7.383057 6.271378 2.122788 7.356905 3.248834 4.698844 5.753001 4.328224 5.825540 6.482390 5.423227 6.488434 7.567278 6.236659 7.881650 8.845186 8.471367 0.000000 2.558732 3.912163 6.044592 2.090939 4.082294 4.445323 4.629326 5.210235 2.639294 5.095512 5.638235 3.377114 5.392233 6.964873 1.105112 6.767895 5.250794 7.801757 6.526232 2.123679 7.702080 3.251110 5.189873 5.640247 4.216773 5.244736 6.135513 4.403043 5.829237 6.638734 5.068214 6.628333 7.789658 7.507239 1.804235 0.000000 6.130822 4.475073 5.505017 5.086023 3.725348 2.735475 4.303875 3.804769 5.014676 5.562390 5.182909 4.025979 2.177160 6.908915 6.459481 1.097020 3.435973 2.176410 3.914958 6.933286 3.440288 7.546450 2.348031 3.713191 4.791880 4.039651 3.078521 6.323610 6.123081 5.506016 5.982683 7.640926 7.109294 7.321682 6.699338 7.168872 0.000000 3.878180 3.392894 6.008536 2.828119 3.350557 2.802943 4.862711 3.680616 3.125401 5.856426 4.967413 2.742896 2.188870 7.303573 3.581672 3.441301 1.097048 3.920937 2.169572 3.236897 3.439073 3.462632 3.821326 5.300257 5.147539 3.033766 4.173455 5.860826 6.857030 5.517671 4.935265 7.435525 7.654903 8.101312 4.246296 4.363141 4.350739 0.000000 7.737552 6.158344 7.297534 6.799501 5.654342 4.722391 6.557482 5.283610 6.746970 7.665186 6.631477 5.830116 3.449384 8.593167 8.036837 2.176638 3.919764 1.095716 3.438116 8.098559 2.179739 8.371061 4.687899 6.052270 7.148115 5.052431 4.559593 8.360854 8.338767 6.627580 7.377887 9.305170 8.539914 9.156235 8.375915 8.834307 2.502119 5.016612 0.000000 6.099719 5.412294 7.674922 5.314854 5.403865 4.750542 6.925618 5.185948 5.479657 7.870262 6.456087 5.019046 3.447076 8.904564 5.964563 3.913695 2.173796 3.437202 1.095736 5.283209 2.179383 5.006456 5.562372 7.125602 7.379210 4.283396 5.351486 8.005786 8.880413 6.630422 6.549197 9.128436 8.991296 9.781218 6.570462 6.749565 5.010637 2.489156 4.345992 0.000000 7.733160 6.533754 8.227231 6.895694 6.304763 5.472859 7.607610 5.849085 6.934186 8.626669 7.175204 6.213318 3.941751 9.474428 7.851932 3.442411 3.444727 2.181144 2.182140 7.457279 1.095644 7.362655 5.900410 7.434755 8.186480 5.157651 5.518300 9.062282 9.508407 7.129107 7.621157 9.960202 9.391570 10.248824 8.334077 8.676265 4.346208 4.341731 2.514451 2.513720 0.000000 5.387469 5.301903 8.891771 4.577177 6.453403 6.185723 7.723308 7.042184 5.315567 8.445001 7.876017 5.202273 6.058823 9.930975 3.783410 7.329770 4.985641 7.680616 5.484060 2.306772 6.869229 1.075102 7.160852 8.497901 7.632147 6.394998 7.838534 7.957347 9.408973 8.523124 7.332273 9.656938 10.429417 10.746546 4.279567 4.281553 8.199165 3.976516 8.748304 5.009466 7.451140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3391051 0.2473872 0.1764514</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= 252 252 254 254 254 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14878 NPrTT= 75988 LenC2= 13370 LenP2D= 42866.</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= 260 RedAO= T EigKep= 8.86D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 251 251 252 252 253 MxSgAt= 42 MxSgA2= 42.</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">-956.102267262677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.955110994605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.147156268072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.406093102610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450982108006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.486519376595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080426273984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.516853593242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030334216648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.528522357138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011668763896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.529879197062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001356839924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.529937645418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058448356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.529945042210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007396793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530023904940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078862729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530027186655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003281715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530025242405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001944250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530027957366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002714961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530028055417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530028058385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530028058509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530028058561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.530028058642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</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">-956.530028059</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.525270070460e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.882824135689e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.146029908481e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   402653184 MDV=   402513131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513131 LenY=   402445090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.38166080e-01 5.54256437e-01 -2.50347998e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062271630 0.020945267 -0.035942784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022928572 -0.061271677 0.035365516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015888442 -0.002615959 -0.005020799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003121951 0.001585812 -0.000780503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002784263 -0.009036180 0.000593053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001577739 0.002928965 0.010861862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002000109 0.008873253 0.005991021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004661569 0.006400804 -0.009303282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059182819 -0.030241649 0.038836561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005525657 0.006980235 0.001677167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004478974 0.005916940 -0.000126161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032128862 0.057668024 -0.030506286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001564369 -0.001016057 0.008957247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014837552 0.003152170 0.005251779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008466765 0.010089881 0.020878997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000718331 0.001847128 0.001792938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003477183 -0.002569888 -0.002071523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009201656 0.006087802 0.002469673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001395897 -0.006712009 -0.008210751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007983348 0.017540095 0.029398127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008557885 -0.001478135 -0.005844012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003578026 -0.010759201 -0.016493500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002843899 -0.002984235 -0.008653158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317838 -0.000668914 -0.002502203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000980118 -0.002321376 0.000916971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935043 0.000520788 0.000839184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003855334 -0.000572432 0.000012627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000323416 0.000778351 -0.002281293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001261633 -0.001309573 -0.002198613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302247 -0.000529854 0.002973402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000703074 0.002110056 0.001783566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008065282 -0.005529346 -0.002346500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000735223 0.000148765 -0.002450231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139116 0.001065689 0.002332145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001135625 0.007119774 -0.007375089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010311077 -0.001938199 0.000523016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000731404 0.002581974 0.004711144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003773371 -0.002552634 -0.000410547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003939050 0.001951903 0.000849780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025766 -0.002715550 -0.003320014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004101428 -0.000860288 -0.002582500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006205955 -0.018610520 -0.028596023</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062271630</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014919617</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">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">-956.545617624370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.545888874655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271250286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.545883756915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005117741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.545890471483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006714568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546231439114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340967631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546234345305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002906191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546232512899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001832406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546234848720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002335820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546234922592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546234925085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546234925465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546234925574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546234925610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-956.546234926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.517167684645e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.845668102884e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.127861143392e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224554 IEndB=      224554 NGot=   402653184 MDV=   402513131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513131 LenY=   402445090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="260">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-18.768063 -18.766777 -14.067573 -13.986097 -10.025663 -10.024355 -9.977307 -9.944148 -9.936504 -9.929170 -9.926901 -9.919370 -9.916377 -9.913980 -9.913409 -9.913351 -9.912943 -9.912354 -9.912242 -9.911873 -9.907887 -9.900908 -0.990353 -0.970456 -0.889597 -0.840627 -0.794627 -0.770902 -0.722995 -0.707336 -0.686746 -0.682300 -0.671142 -0.643347 -0.627899 -0.592484 -0.574284 -0.565886 -0.553372 -0.534821 -0.528719 -0.499434 -0.481967 -0.468803 -0.452553 -0.448701 -0.434191 -0.428891 -0.423990 -0.416656 -0.408941 -0.404293 -0.399970 -0.389666 -0.382122 -0.381786 -0.376985 -0.370292 -0.367519 -0.358054 -0.350147 -0.348696 -0.336542 -0.326187 -0.322740 -0.318731 -0.309050 -0.308117 -0.304964 -0.290983 -0.278825 -0.263267 -0.252116 -0.248398 -0.242502 -0.233428 -0.224276 -0.218568 -0.160593 -0.078937 -0.050995 -0.045019 -0.031200 -0.012701 0.001236 0.067056 0.075234 0.076678 0.082008 0.084630 0.091869 0.095748 0.101793 0.109639 0.116083 0.119853 0.125213 0.127560 0.130270 0.133418 0.137017 0.144455 0.146070 0.149054 0.151373 0.157004 0.160189 0.167666 0.170346 0.176461 0.181508 0.182542 0.193321 0.197922 0.205319 0.207691 0.212468 0.218164 0.219555 0.223659 0.230722 0.233697 0.240842 0.243305 0.252137 0.259109 0.264306 0.267546 0.276278 0.286695 0.289254 0.301357 0.305252 0.310138 0.315218 0.323795 0.332127 0.336996 0.338654 0.349707 0.351374 0.358623 0.362323 0.366764 0.368993 0.373834 0.375696 0.380106 0.385695 0.399070 0.403283 0.408536 0.413450 0.420705 0.428777 0.436145 0.442450 0.448303 0.455081 0.462057 0.471710 0.479841 0.489764 0.497657 0.506502 0.514698 0.525587 0.532644 0.536422 0.550634 0.555485 0.570182 0.572408 0.581810 0.601481 0.606548 0.611047 0.624045 0.648497 0.659407 0.665441 0.687491 0.696779 0.731655 0.743901 0.758694 0.773187 0.789735 0.796864 0.819803 0.827224 0.838318 0.861669 0.873539 0.881834 0.889749 0.904708 0.915662 0.916977 0.933638 0.942178 0.948188 0.954948 0.977806 0.986096 1.000241 1.005780 1.015711 1.037797 1.045789 1.060716 1.065351 1.076070 1.083151 1.093872 1.110747 1.124611 1.153051 1.165603 1.178695 1.184419 1.194312 1.210572 1.234750 1.248945 1.251123 1.286228 1.295424 1.323475 1.371535 1.408418 1.440796 1.483773 1.510918 1.559172 1.579291 1.725703 1.755191 22.312795 22.361342 22.429078 22.489127 22.523717 22.552361 22.565420 22.586321 22.594657 22.601741 22.639344 22.664268 22.677629 22.686577 22.698412 22.733195 22.746634 22.779654 31.493426 31.545919 41.549963 41.560629</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.116550 29.116706 22.043270 22.049404 15.955557 15.955613 15.957998 15.957641 15.954603 15.954742 15.953053 15.957756 15.955893 15.955455 15.953877 15.956217 15.956223 15.957664 15.956293 15.954106 15.957457 15.956036 2.357574 2.651863 2.249150 1.686747 1.468967 1.481644 1.616460 1.579187 1.433872 1.604179 1.696754 1.649147 1.760954 1.717140 1.375729 1.477712 1.465711 1.482525 1.433348 1.343152 1.200185 1.175314 1.213552 1.290583 1.450641 1.359359 1.380185 1.132472 1.244741 1.346156 1.156228 1.912465 1.360463 1.328168 1.569674 1.564168 1.656088 1.445907 1.286811 1.272975 1.573151 1.170148 1.261211 1.232842 1.320343 1.353027 1.354039 1.508939 1.478787 1.520892 1.935899 1.175284 1.835451 1.147979 1.600976 2.305962 1.673389 2.195962 1.543816 1.413195 1.962449 1.580831 1.310330 1.329736 1.362699 1.296725 1.331414 1.201904 1.475327 1.466766 1.445921 1.301210 1.279526 1.270032 1.214540 1.244095 1.391904 1.367325 1.294957 1.335855 1.295215 1.422198 1.475865 1.455282 1.211755 1.274654 1.665619 1.272795 1.402096 1.276879 1.569388 1.348444 1.828002 1.068047 1.468542 1.334085 1.607950 1.557766 1.175649 1.316290 1.404252 1.407449 2.084664 1.690468 1.653838 1.560835 1.480300 1.604469 1.534800 1.693465 1.597346 1.833973 1.948789 1.620336 1.505197 1.596501 2.024024 1.677249 1.862618 1.893560 2.216527 1.783362 2.009669 1.824584 1.899664 1.636917 1.698862 2.065725 1.800164 1.953748 2.120913 1.900975 1.846904 2.132569 2.170758 2.419191 2.001153 2.322592 2.168005 2.244102 2.146531 1.721914 2.200281 2.110220 2.109549 2.548576 1.866617 2.001191 1.840455 1.951583 2.153423 2.054047 2.017196 2.730331 2.017443 2.696559 2.233631 2.018408 2.196461 2.305191 2.328195 2.434284 2.379879 2.475696 2.540542 2.468278 2.548879 2.604205 2.513019 3.238669 2.893540 2.680934 2.832430 2.850437 2.770484 2.857267 2.856153 2.868618 2.811863 2.986285 2.868553 2.903494 3.012268 2.894499 2.844798 2.841418 2.885831 2.702785 3.068981 3.001103 2.885563 2.706973 2.976644 2.735480 2.641760 2.644531 2.646953 2.790218 2.757910 2.723077 2.954922 2.703758 2.746168 2.847469 3.007662 3.034980 3.313224 2.918887 3.068394 3.164678 3.635799 3.050553 3.223400 4.010617 5.163248 5.213266 57.402926 57.378481 57.402878 57.402569 57.403380 57.404601 57.395449 57.385778 57.404857 57.411086 57.404848 57.397320 57.388434 57.393627 57.391622 57.393530 57.437962 57.384276 80.075065 80.073096 105.842044 105.841304</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.517167684645D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8211.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T19:54:31.000+02:00</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.175629 -0.144403 -0.060686 -0.213986 0.236533 -0.468993 -0.481461 -0.467233 0.149391 -0.419427 -0.439431 0.111936 0.560179 -0.630016 -0.483886 -0.445779 -0.386453 -0.233643 -0.248656 0.288684 -0.247098 -0.506178 0.257775 0.227094 0.210569 0.231445 0.238863 0.226600 0.211283 0.211850 0.239181 0.203557 0.225007 0.223198 0.262223 0.258534 0.240209 0.251343 0.230613 0.230794 0.233454 0.292645</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="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dictRef="g:orbitalcoeff"
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                           <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>
                        </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="260">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13253 0.85913 0.97605 0.85761 1.07032 1.27838 1.02688 0.28124 0.42125 0.30427 1.13254 0.85912 0.97912 0.85091 1.23884 1.09767 1.03621 0.40764 0.28101 0.29885 1.15941 0.83088 0.83400 0.73950 1.11346 0.94052 0.95384 0.29336 0.08069 0.10666 1.15928 0.83085 0.83024 0.71479 1.01294 0.98843 1.06949 0.16665 0.12693 0.28410 1.17436 0.81385 0.71982 0.56807 0.83624 0.86555 0.87549 -0.01574 -0.01794 -0.03576 1.17427 0.81385 0.71483 0.72696 0.88051 0.85810 0.91127 0.07843 0.10025 0.18964 1.17430 0.81406 0.72412 0.65487 0.90838 0.87828 0.86878 0.18115 0.08207 0.16462 1.17426 0.81407 0.72147 0.67455 0.89648 0.88628 0.88682 0.14865 0.09651 0.15208 1.17460 0.81387 0.79275 0.29256 0.85684 0.83949 0.76634 0.10753 0.09892 0.10962 1.17432 0.81417 0.72844 0.65301 0.88709 0.87909 0.86742 0.15373 0.13502 0.12187 1.17432 0.81416 0.72760 0.66051 0.91683 0.87191 0.84565 0.18055 0.12151 0.11635 1.17458 0.81389 0.79188 0.28084 0.82368 0.87219 0.77318 0.12282 0.09496 0.12526 1.17439 0.81386 0.75376 0.40961 0.88920 0.83799 0.85285 -0.17517 -0.01502 -0.08823 1.17429 0.81430 0.73529 0.68364 0.89499 0.84957 0.93151 0.18713 0.13266 0.21463 1.17422 0.81429 0.73281 0.68587 0.89130 0.84204 0.94736 0.14530 0.08172 0.14932 1.17439 0.81401 0.75187 0.55953 0.90832 0.83033 0.87561 0.07584 0.24090 0.21599 1.17437 0.81397 0.75042 0.56867 0.93201 0.82999 0.85706 0.17245 0.17007 0.10480 1.17441 0.81413 0.75520 0.53101 0.92662 0.82195 0.85592 0.13855 0.15163 0.05984 1.17441 0.81411 0.75533 0.53282 0.90537 0.82857 0.87035 -0.02750 0.20394 0.18314 1.17455 0.81406 0.75933 0.25602 0.80677 0.86409 0.86429 0.15793 0.02432 0.00989 1.17442 0.81416 0.75519 0.54152 0.92157 0.81868 0.86181 0.09145 0.14497 0.12047 1.17454 0.81412 0.74043 0.57406 0.78711 0.87279 0.88788 0.23450 0.20249 0.20428 0.51153 0.23195 0.51094 0.26329 0.51341 0.27934 0.51236 0.26098 0.51180 0.26410 0.50947 0.27599 0.51578 0.27126 0.51632 0.27293 0.50906 0.25645 0.50858 0.29816 0.51326 0.26371 0.51338 0.26590 0.50139 0.23192 0.50127 0.23585 0.51660 0.25097 0.51468 0.24203 0.51587 0.25603 0.51573 0.25624 0.51554 0.25411 0.49822 0.22121</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.207653 -0.181915 -0.052324 -0.183693 0.216054 -0.448112 -0.450621 -0.451180 0.147478 -0.414154 -0.429384 0.126726 0.546758 -0.618015 -0.464238 -0.446804 -0.373800 -0.229269 -0.240556 0.268738 -0.244226 -0.492201 0.256525 0.225769 0.207250 0.226659 0.224094 0.214535 0.212961 0.210752 0.234483 0.193259 0.223036 0.220727 0.266694 0.262881 0.232423 0.243296 0.228094 0.228038 0.230350 0.280564</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">2.17226968e-01 6.47955999e-01 -2.60023228e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5521 1.6469 -0.6609</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8585</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.0824 -128.9441 -128.8105</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9240 -9.2503 12.0887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8633 -1.9984 -1.8648 1.9240 -9.2503 12.0887</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.4443 -29.8311 -3.6692 -31.6928 -5.1090 15.3579 3.3076 -5.5614 -48.6332 16.9866</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3309.0828 -4191.2183 -1072.1400 354.4356 39.8653 281.3749 113.3827 137.7531 53.0422 -1304.1672 -747.6777 -816.2455 24.2169 30.9863 110.0470</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-956.5462349</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.548E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.086E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8722332,-1.4857887,-1.3864445,1.430484,-6.8773595,8.9876838</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H20N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.217227 0.647956 -0.2600232</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.45208346"
                        y3="0.21649167"
                        z3="-0.83579046">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025126 0.000022070 0.000035741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008368 -0.000010487 0.000034508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000087740 0.000063958 0.000059210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000027212 0.000000863 0.000007979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000031923 -0.000063893 0.000073619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000045125 0.000015666 -0.000093100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010048 0.000030583 -0.000019301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014964 0.000034067 0.000006275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000109924 -0.000019543 0.000001335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000045533 -0.000064417 0.000000671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000027797 -0.000056764 -0.000044851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014234 0.000022278 -0.000092753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000039926 0.000018988 -0.000010972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000059936 0.000022570 -0.000031684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000069094 -0.000021808 0.000023588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004241 -0.000020682 0.000022957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004572 0.000000271 -0.000007382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000025249 -0.000024636 -0.000022771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006967 0.000007557 0.000003022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019023 -0.000107828 -0.000158640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000029661 0.000005265 0.000016330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000152123 0.000092722 -0.000011710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011471 0.000009787 0.000046379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007510 -0.000004594 0.000015053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000018266 0.000000773 0.000000948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001276 0.000000190 -0.000008117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002687 -0.000007413 -0.000011802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014960 0.000001600 0.000012273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000554 0.000009259 0.000003075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001497 0.000011109 -0.000004286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000014219 0.000003390 -0.000000331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000027499 0.000019198 0.000016936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001240 -0.000017003 0.000009001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009944 -0.000018519 -0.000001474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000018604 -0.000019956 0.000041301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000026354 0.000000891 -0.000033342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000981 -0.000015890 -0.000031994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000020246 0.000008147 0.000004050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000015316 -0.000011366 -0.000014162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001624 0.000011137 0.000007491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000021227 0.000001903 0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000055436 0.000070558 0.000156438</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.10921049"
                        y3="-2.28771386"
                        z3="2.16705207"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.17679312"
                        y3="3.72945508"
                        z3="-0.10177474"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.34146318"
                        y3="-1.26993009"
                        z3="0.60948353"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35210679"
                        y3="0.90224707"
                        z3="0.3969965"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.67737451"
                        y3="-0.09659079"
                        z3="1.06524539"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91622952"
                        y3="1.86304187"
                        z3="1.50217067"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22774573"
                        y3="1.76879917"
                        z3="-0.75252174"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.49327552"
                        y3="-0.02926994"
                        z3="-0.06345335"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86891516"
                        y3="2.93246325"
                        z3="0.93845438"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.74071291"
                        y3="2.86937279"
                        z3="-1.23115186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.1623497"
                        y3="-1.34450533"
                        z3="1.3905946"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.88899374"
                        y3="-0.47106845"
                        z3="0.20633481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.99141541"
                        y3="4.87218713"
                        z3="-0.56009692"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.32272847"
                        y3="-2.36830378"
                        z3="0.51488446"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1494613"
                        y3="0.10980059"
                        z3="0.49051597"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.78009463"
                        y3="-1.36663363"
                        z3="-0.88940696"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.27895995"
                        y3="-0.18820117"
                        z3="-0.30428899"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.90824843"
                        y3="-1.6672986"
                        z3="-1.68314892"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.98183626"
                        y3="-3.35399007"
                        z3="-0.53065271"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.16130585"
                        y3="-1.07737535"
                        z3="-1.39657994"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.71404532"
                        y3="-4.18829183"
                        z3="-1.39624488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.04830871"
                        y3="0.32637762"
                        z3="2.01532969"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.04998775"
                        y3="2.38217602"
                        z3="1.95580074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.4206603"
                        y3="1.28191677"
                        z3="2.29925345"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.51408087"
                        y3="1.1333321"
                        z3="-1.60969948"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.15182409"
                        y3="2.24810931"
                        z3="-0.3766912"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.79970806"
                        y3="2.45302566"
                        z3="0.54370427"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.16934058"
                        y3="3.61357522"
                        z3="1.75731343"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.2139088"
                        y3="3.50867623"
                        z3="-1.96479146"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.61188767"
                        y3="2.4029183"
                        z3="-1.7496924"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.9466753"
                        y3="4.56524625"
                        z3="-1.0564101"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.4112552"
                        y3="5.47555263"
                        z3="-1.28137055"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.24490511"
                        y3="5.51810304"
                        z3="0.30007525"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.36001953"
                        y3="-2.86697418"
                        z3="1.50060812"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.30588673"
                        y3="-1.91378293"
                        z3="0.29560749"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.24934351"
                        y3="0.79246157"
                        z3="1.3434224"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.82037559"
                        y3="-1.84507468"
                        z3="-1.12081082"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.24716584"
                        y3="0.26742444"
                        z3="-0.06854174"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.81072598"
                        y3="-2.36528445"
                        z3="-2.52216113"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.03630596"
                        y3="-1.31389337"
                        z3="-2.01210442"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.48413735"
                        y3="-4.91717526"
                        z3="-2.15236346"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H20N2O2/c1-3-11-20-16(21)15(14-7-5-4-6-8-14)18(17(20)22)9-12-19(2)13-10-18/h1,4-8,15H,9-13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,20,21,18,19,16,17,7,8,15,10,11,13,6,12,9,5,3,4,2,1/E:(5,6)(7,8)(9,10)(12,13)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,21.1,22.1/rA:42O1O1NNCCCCC3CCC3C3CCC3C3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s4s5;s3s7;s3s8;s2s4s6;s6;s3;s4;s13;s13;s16;s17;s15;s18s19;s20;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297107</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H20N2O2)]</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="-2.45208"
                        y3="0.21649"
                        z3="-0.83579"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.10921"
                        y3="-2.28771"
                        z3="2.16705"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.17679"
                        y3="3.72946"
                        z3="-0.10178"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.34146"
                        y3="-1.26993"
                        z3="0.60948"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35211"
                        y3="0.90225"
                        z3="0.3970"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.67738"
                        y3="-0.09659"
                        z3="1.06524"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91623"
                        y3="1.86304"
                        z3="1.50217"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.22775"
                        y3="1.7688"
                        z3="-0.75252"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.49328"
                        y3="-0.02927"
                        z3="-0.06345"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86892"
                        y3="2.93246"
                        z3="0.93845"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.74071"
                        y3="2.86937"
                        z3="-1.23115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.16235"
                        y3="-1.34451"
                        z3="1.3906"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.88899"
                        y3="-0.47107"
                        z3="0.20634"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.99142"
                        y3="4.87219"
                        z3="-0.5601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.32273"
                        y3="-2.3683"
                        z3="0.51488"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.14946"
                        y3="0.1098"
                        z3="0.49052"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7801"
                        y3="-1.36663"
                        z3="-0.88941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.27896"
                        y3="-0.1882"
                        z3="-0.30429"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.90825"
                        y3="-1.6673"
                        z3="-1.68315"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.98184"
                        y3="-3.35399"
                        z3="-0.53065"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.16131"
                        y3="-1.07737"
                        z3="-1.39658"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.71405"
                        y3="-4.18829"
                        z3="-1.39625"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.04831"
                        y3="0.32638"
                        z3="2.01533"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.04999"
                        y3="2.38218"
                        z3="1.9558"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.42066"
                        y3="1.28192"
                        z3="2.29925"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.51408"
                        y3="1.13333"
                        z3="-1.6097"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.15182"
                        y3="2.24811"
                        z3="-0.37669"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.79971"
                        y3="2.45303"
                        z3="0.5437"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.16934"
                        y3="3.61357"
                        z3="1.75731"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.21391"
                        y3="3.50868"
                        z3="-1.96479"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.61189"
                        y3="2.40292"
                        z3="-1.74969"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.94668"
                        y3="4.56525"
                        z3="-1.05641"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.41126"
                        y3="5.47555"
                        z3="-1.28137"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.24491"
                        y3="5.5181"
                        z3="0.30008"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.36002"
                        y3="-2.86697"
                        z3="1.50061"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.30589"
                        y3="-1.91378"
                        z3="0.29561"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.24934"
                        y3="0.79246"
                        z3="1.34342"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.82038"
                        y3="-1.84508"
                        z3="-1.12081"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.24717"
                        y3="0.26742"
                        z3="-0.06854"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.81073"
                        y3="-2.36528"
                        z3="-2.52216"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.03631"
                        y3="-1.31389"
                        z3="-2.0121"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.48414"
                        y3="-4.91718"
                        z3="-2.15236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C18H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H20N2O2/c1-3-11-20-16(21)15(14-7-5-4-6-8-14)18(17(20)22)9-12-19(2)13-10-18/h1,4-8,15H,9-13H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,20,21,18,19,16,17,7,8,15,10,11,13,6,12,9,5,3,4,2,1/E:(5,6)(7,8)(9,10)(12,13)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,21.1,22.1/rA:42O1O1NNCCCCC3CCC3C3CCC3C3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s4s5;s3s7;s3s8;s2s4s6;s6;s3;s4;s13;s13;s16;s17;s15;s18s19;s20;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;/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-16906.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=000297107-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297107</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000349 0.000088 0.078570 0.026771</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">-2.387412e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1809.5439884214</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-2.452083"
                                 y3="0.216492"
                                 z3="-0.83579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.10921"
                                 y3="-2.287714"
                                 z3="2.167052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.176793"
                                 y3="3.729455"
                                 z3="-0.101775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.341463"
                                 y3="-1.26993"
                                 z3="0.609484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.352107"
                                 y3="0.902247"
                                 z3="0.396996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.677375"
                                 y3="-0.096591"
                                 z3="1.065245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.91623"
                                 y3="1.863042"
                                 z3="1.502171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.227746"
                                 y3="1.768799"
                                 z3="-0.752522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.493276"
                                 y3="-0.02927"
                                 z3="-0.063453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.868915"
                                 y3="2.932463"
                                 z3="0.938454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.740713"
                                 y3="2.869373"
                                 z3="-1.231152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.16235"
                                 y3="-1.344505"
                                 z3="1.390595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.888994"
                                 y3="-0.471068"
                                 z3="0.206335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.991415"
                                 y3="4.872187"
                                 z3="-0.560097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.322728"
                                 y3="-2.368304"
                                 z3="0.514884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.149461"
                                 y3="0.109801"
                                 z3="0.490516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.780095"
                                 y3="-1.366634"
                                 z3="-0.889407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.27896"
                                 y3="-0.188201"
                                 z3="-0.304289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.908248"
                                 y3="-1.667299"
                                 z3="-1.683149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.981836"
                                 y3="-3.35399"
                                 z3="-0.530653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.161306"
                                 y3="-1.077375"
                                 z3="-1.39658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.714045"
                                 y3="-4.188292"
                                 z3="-1.396245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.048309"
                                 y3="0.326378"
                                 z3="2.01533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.049988"
                                 y3="2.382176"
                                 z3="1.955801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.42066"
                                 y3="1.281917"
                                 z3="2.299253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.514081"
                                 y3="1.133332"
                                 z3="-1.609699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.151824"
                                 y3="2.248109"
                                 z3="-0.376691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.799708"
                                 y3="2.453026"
                                 z3="0.543704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.169341"
                                 y3="3.613575"
                                 z3="1.757313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.213909"
                                 y3="3.508676"
                                 z3="-1.964791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.611888"
                                 y3="2.402918"
                                 z3="-1.749692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.946675"
                                 y3="4.565246"
                                 z3="-1.05641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.411255"
                                 y3="5.475553"
                                 z3="-1.281371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.244905"
                                 y3="5.518103"
                                 z3="0.300075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.36002"
                                 y3="-2.866974"
                                 z3="1.500608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.305887"
                                 y3="-1.913783"
                                 z3="0.295607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.249344"
                                 y3="0.792462"
                                 z3="1.343422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.820376"
                                 y3="-1.845075"
                                 z3="-1.120811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.247166"
                                 y3="0.267424"
                                 z3="-0.068542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.810726"
                                 y3="-2.365284"
                                 z3="-2.522161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.036306"
                                 y3="-1.313893"
                                 z3="-2.012104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.484137"
                                 y3="-4.917175"
                                 z3="-2.152363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O2/c1-3-11-20-16(21)15(14-7-5-4-6-8-14)18(17(20)22)9-12-19(2)13-10-18/h1,4-8,15H,9-13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,20,21,18,19,16,17,7,8,15,10,11,13,6,12,9,5,3,4,2,1/E:(5,6)(7,8)(9,10)(12,13)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,21.1,22.1/rA:42O1O1NNCCCCC3CCC3C3CCC3C3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s4s5;s3s7;s3s8;s2s4s6;s6;s3;s4;s13;s13;s16;s17;s15;s18s19;s20;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.674220 0.000000 3.808681 6.558026 0.000000 2.351966 2.359312 5.052411 0.000000 2.529806 3.677195 2.986969 2.396316 0.000000 3.674978 2.517501 4.408912 2.379107 1.582424 0.000000 3.245926 4.326935 2.474678 3.285305 1.569323 2.563326 0.000000 3.098076 4.999326 2.498074 3.681216 1.551945 2.643127 2.530060 0.000000 1.255474 3.555796 3.772220 1.419552 1.543374 2.447492 2.522896 2.582593 0.000000 3.296138 5.716002 1.481994 4.248121 2.591459 3.959146 1.539171 2.934195 3.149093 0.000000 3.181647 6.234237 1.485059 4.569756 2.582918 4.010157 2.917972 1.542162 3.214343 2.446224 0.000000 3.554768 1.251508 5.385289 1.416334 2.463969 1.538922 3.296838 3.799709 2.369697 4.627013 4.996482 0.000000 4.517047 3.211268 5.209451 3.352098 2.635314 1.531659 3.872537 2.948925 3.421655 5.122685 4.487792 2.524555 0.000000 4.686546 7.944441 1.476314 6.286172 4.400430 5.869662 3.803147 3.820042 4.951674 2.454219 2.454757 6.767417 6.647960 0.000000 2.919285 2.941169 6.235070 1.475891 3.820177 3.803182 4.566975 5.022634 2.548243 5.336992 5.743228 2.546030 4.629612 7.327350 0.000000 5.757410 4.219239 5.671788 4.699597 3.591336 2.546394 4.541711 3.582434 4.677738 5.775133 5.070782 3.727364 1.416667 7.086093 6.007200 0.000000 4.518904 3.603080 5.944213 3.464123 3.368819 2.578694 4.839486 3.501352 3.631212 5.927781 4.941156 2.995328 1.419348 7.297645 4.450678 2.441150 0.000000 6.764112 5.282262 6.719694 5.796057 4.809122 3.854274 5.870340 4.521404 5.779444 7.005663 5.950206 4.892331 2.460221 8.061673 7.000441 1.412901 2.824074 0.000000 5.744548 4.800373 6.950774 4.845009 4.643219 3.872672 6.102147 4.456223 4.967894 7.131052 5.839573 4.356681 2.457641 8.248201 5.717155 2.817994 1.411791 2.442916 0.000000 3.614219 3.575896 7.141934 2.460345 4.651032 4.497660 5.699589 5.583408 3.392747 6.456819 6.384460 3.322612 4.882388 8.226235 1.476798 6.274619 4.269709 7.019332 5.299632 0.000000 6.762063 5.530269 7.299139 5.860191 5.244684 4.377247 6.544477 4.897797 5.903393 7.608860 6.295552 5.151088 2.846111 8.599591 6.882070 2.448336 2.451747 1.413355 1.414315 6.608404 0.000000 4.501215 4.430975 8.040834 3.560703 5.566343 5.340397 6.756920 6.298561 4.372932 7.495329 7.126378 4.273331 5.419216 9.103206 2.708370 6.759228 4.519696 7.287606 5.272885 1.231674 6.648124 0.000000 4.515939 2.781799 4.584119 3.199314 2.216257 1.104154 2.546386 3.227213 3.302647 4.057282 4.495227 2.155885 2.148286 6.044595 4.569085 2.605149 3.440828 4.010303 4.594874 5.404527 4.827256 6.296959 0.000000 4.272380 4.677376 2.705267 4.101019 2.170562 2.732477 1.107093 2.790767 3.460569 2.155529 3.297140 3.770973 3.867982 4.037206 5.459730 4.188940 5.049553 5.518572 6.196077 6.543553 6.398590 7.561504 2.331546 0.000000 3.468063 3.885903 3.437273 3.061620 2.214619 2.797286 1.107924 3.502517 2.703121 2.185637 3.930153 3.050753 4.290346 4.625114 4.161948 5.052860 5.237099 6.436252 6.580034 5.460304 7.098154 6.608023 2.662607 1.790886 0.000000 3.199634 5.111881 3.445685 3.760782 2.197841 2.948678 3.501714 1.104789 2.787831 3.925382 2.175234 3.949557 2.786120 4.621494 4.982248 3.521895 2.893344 4.198197 3.685236 5.246904 4.270234 5.773196 3.751987 3.819761 4.364081 0.000000 4.162497 5.303901 2.773522 4.423304 2.161422 2.793188 2.820505 1.106755 3.504444 3.364938 2.167434 4.213933 2.877023 4.098704 5.846254 3.052042 3.704588 3.964824 4.485786 6.420829 4.599565 7.118985 3.070103 2.627327 3.835606 1.780380 0.000000 2.650647 5.794107 2.163277 3.998901 2.901239 4.343116 2.194135 3.363606 2.870052 1.118956 2.750076 4.700439 5.536070 2.779218 4.844952 6.394227 6.133368 7.602810 7.383543 5.961929 8.042646 7.003511 4.636329 3.091925 2.520957 4.166525 4.062477 0.000000 4.283025 6.339156 2.110637 5.084438 3.536114 4.727376 2.167891 3.930458 4.128265 1.106661 3.394958 5.361441 5.963214 2.643133 6.111467 6.493910 6.885176 7.764296 8.093597 7.336001 8.486999 8.427417 4.607115 2.459146 2.508157 4.968816 4.177153 1.793623 0.000000 4.137939 7.125635 2.108724 5.543766 3.520030 4.793063 3.901435 2.166063 4.215321 3.391150 1.106552 5.900393 4.997434 2.644212 6.718244 5.375234 5.375979 6.050623 6.051273 7.230387 6.363744 7.862377 5.249912 4.082513 4.959514 2.509645 2.444651 3.754104 4.205803 0.000000 2.514280 6.348629 2.159777 4.373632 2.906429 4.405921 3.368979 2.186483 2.961927 2.751838 1.115979 5.099583 4.933762 2.767032 5.328992 5.739979 5.143458 6.595845 6.082986 5.896177 6.750326 6.601470 5.056091 4.021273 4.205611 2.480159 3.089855 2.583233 3.751737 1.795359 0.000000 4.382346 8.166529 2.177695 6.277037 4.718234 6.274383 4.239216 4.241393 4.920153 2.794106 2.787972 6.976063 7.095257 1.119402 7.136693 7.707584 7.586662 8.681633 8.574237 7.995101 9.081755 8.846428 6.585096 4.714871 4.936542 4.905201 4.756978 2.653948 3.070336 3.067492 2.634001 0.000000 5.379553 8.629702 2.120207 7.005836 4.985362 6.396700 4.587308 4.087301 5.638540 3.406521 2.691528 7.430502 6.961840 1.104931 8.098358 7.261612 7.560018 8.087728 8.357025 8.879751 8.602766 9.669270 6.590273 4.679884 5.514303 4.761260 4.219504 3.793991 3.643523 2.401938 3.114589 1.799106 0.000000 5.425882 8.364104 2.121699 6.854877 4.989810 6.375735 4.070612 4.612943 5.609853 2.689690 3.409255 7.254079 7.277917 1.105152 7.889716 7.641020 8.063194 8.688382 9.061907 8.914783 9.349787 9.867797 6.382896 4.170507 4.756192 5.521364 4.763259 3.124397 2.399266 3.645869 3.782411 1.800130 1.788227 0.000000 3.869754 2.622363 6.890612 2.093349 4.410975 4.134045 4.945461 5.767453 3.354116 5.847279 6.556702 2.675774 5.046744 8.017293 1.105312 6.343174 5.010364 7.383057 6.271378 2.122788 7.356905 3.248834 4.698845 5.753001 4.328225 5.825540 6.482390 5.423227 6.488434 7.567278 6.236659 7.881650 8.845186 8.471366 0.000000 2.558733 3.912163 6.044592 2.090939 4.082294 4.445324 4.629327 5.210235 2.639294 5.095512 5.638235 3.377114 5.392234 6.964873 1.105112 6.767895 5.250795 7.801757 6.526232 2.123679 7.702081 3.251110 5.189874 5.640247 4.216773 5.244736 6.135513 4.403043 5.829237 6.638734 5.068214 6.628333 7.789658 7.507239 1.804235 0.000000 6.130822 4.475075 5.505017 5.086023 3.725349 2.735475 4.303876 3.804769 5.014677 5.562390 5.182909 4.025979 2.177160 6.908914 6.459482 1.097019 3.435973 2.176410 3.914959 6.933287 3.440287 7.546451 2.348031 3.713191 4.791880 4.039651 3.078520 6.323611 6.123082 5.506016 5.982683 7.640926 7.109294 7.321682 6.699339 7.168872 0.000000 3.878180 3.392894 6.008536 2.828120 3.350557 2.802942 4.862712 3.680616 3.125402 5.856426 4.967413 2.742896 2.188871 7.303573 3.581671 3.441301 1.097048 3.920936 2.169571 3.236897 3.439073 3.462632 3.821327 5.300257 5.147539 3.033766 4.173455 5.860827 6.857030 5.517671 4.935265 7.435525 7.654904 8.101312 4.246296 4.363142 4.350739 0.000000 7.737551 6.158344 7.297535 6.799501 5.654342 4.722390 6.557483 5.283610 6.746971 7.665186 6.631478 5.830117 3.449384 8.593167 8.036837 2.176639 3.919764 1.095716 3.438117 8.098559 2.179739 8.371061 4.687899 6.052271 7.148115 5.052431 4.559594 8.360854 8.338768 6.627580 7.377887 9.305170 8.539914 9.156235 8.375916 8.834307 2.502119 5.016612 0.000000 6.099719 5.412294 7.674921 5.314854 5.403864 4.750541 6.925618 5.185947 5.479657 7.870262 6.456087 5.019047 3.447076 8.904563 5.964562 3.913695 2.173796 3.437202 1.095735 5.283209 2.179383 5.006456 5.562372 7.125602 7.379210 4.283396 5.351485 8.005786 8.880412 6.630421 6.549196 9.128436 8.991296 9.781217 6.570463 6.749565 5.010636 2.489155 4.345991 0.000000 7.733160 6.533754 8.227230 6.895694 6.304763 5.472859 7.607610 5.849084 6.934186 8.626668 7.175204 6.213318 3.941751 9.474427 7.851932 3.442411 3.444726 2.181144 2.182141 7.457279 1.095644 7.362655 5.900410 7.434755 8.186479 5.157651 5.518300 9.062282 9.508406 7.129107 7.621157 9.960201 9.391570 10.248823 8.334077 8.676265 4.346207 4.341730 2.514450 2.513720 0.000000 5.387469 5.301902 8.891770 4.577177 6.453402 6.185723 7.723308 7.042183 5.315566 8.445000 7.876017 5.202273 6.058823 9.930974 3.783409 7.329770 4.985640 7.680616 5.484059 2.306772 6.869228 1.075101 7.160852 8.497901 7.632146 6.394998 7.838533 7.957347 9.408973 8.523123 7.332273 9.656937 10.429417 10.746546 4.279567 4.281553 8.199165 3.976516 8.748304 5.009466 7.451140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H20N2O2</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="1.27135"
                                 y3="1.916195"
                                 z3="-1.111108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.014343"
                                 y3="1.340078"
                                 z3="2.163131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.697169"
                                 y3="-0.869484"
                                 z3="-0.182967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.490883"
                                 y3="1.885724"
                                 z3="0.446245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.871589"
                                 y3="-0.084604"
                                 z3="0.384524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.471776"
                                 y3="-0.381725"
                                 z3="1.166289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.044319"
                                 y3="0.037115"
                                 z3="1.420217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.263803"
                                 y3="-1.15072"
                                 z3="-0.672877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.618466"
                                 y3="1.309811"
                                 z3="-0.226657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.415532"
                                 y3="0.244814"
                                 z3="0.752622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.674456"
                                 y3="-0.935589"
                                 z3="-1.257718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.106719"
                                 y3="1.005354"
                                 z3="1.36912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.451895"
                                 y3="-1.325621"
                                 z3="0.463148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.067758"
                                 y3="-0.804843"
                                 z3="-0.72777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.948481"
                                 y3="3.269915"
                                 z3="0.216301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.570767"
                                 y3="-2.664484"
                                 z3="0.910653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.228768"
                                 y3="-0.904211"
                                 z3="-0.647451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.440089"
                                 y3="-3.56962"
                                 z3="0.261579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.099649"
                                 y3="-1.806726"
                                 z3="-1.29567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.026941"
                                 y3="3.358385"
                                 z3="-0.7887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.206853"
                                 y3="-3.143572"
                                 z3="-0.846632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.92826"
                                 y3="3.453212"
                                 z3="-1.622758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.242278"
                                 y3="-0.804259"
                                 z3="2.160246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.080096"
                                 y3="-0.914207"
                                 z3="1.985338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.840953"
                                 y3="0.853825"
                                 z3="2.140719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.525007"
                                 y3="-1.171522"
                                 z3="-1.494039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.231868"
                                 y3="-2.14019"
                                 z3="-0.178067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.44971"
                                 y3="1.23792"
                                 z3="0.238196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.198689"
                                 y3="0.250143"
                                 z3="1.534502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.92016"
                                 y3="-1.793634"
                                 z3="-1.911817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.68304"
                                 y3="-0.014172"
                                 z3="-1.887263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.257432"
                                 y3="0.110146"
                                 z3="-1.344113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.256271"
                                 y3="-1.688857"
                                 z3="-1.363265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.799176"
                                 y3="-0.81706"
                                 z3="0.100626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.305861"
                                 y3="3.667266"
                                 z3="1.183827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.073226"
                                 y3="3.854634"
                                 z3="-0.120309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.986121"
                                 y3="-2.998108"
                                 z3="1.776872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.170256"
                                 y3="0.131804"
                                 z3="-1.00349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.52231"
                                 y3="-4.600829"
                                 z3="0.622744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.697938"
                                 y3="-1.465765"
                                 z3="-2.147979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.885169"
                                 y3="-3.841872"
                                 z3="-1.349325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.713648"
                                 y3="3.539526"
                                 z3="-2.351839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C18H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H20N2O2/c1-3-11-20-16(21)15(14-7-5-4-6-8-14)18(17(20)22)9-12-19(2)13-10-18/h1,4-8,15H,9-13H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,14,20,21,18,19,16,17,7,8,15,10,11,13,6,12,9,5,3,4,2,1/E:(5,6)(7,8)(9,10)(12,13)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,14.3,16.3,17.3,21.1,22.1/rA:42O1O1NNCCCCC3CCC3C3CCC3C3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s4s5;s3s7;s3s8;s2s4s6;s6;s3;s4;s13;s13;s16;s17;s15;s18s19;s20;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3391051 0.2473872 0.1764515</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= 14878 NPrTT= 75988 LenC2= 13370 LenP2D= 42866.</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= 260 RedAO= T EigKep= 8.86D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 252 253 253 253 253 MxSgAt= 42 MxSgA2= 42.</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">-956.120260962467</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.223510881810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103249919343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.355970705239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132459823429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-955.651235920953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.704734784286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.502403596513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.851167675560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.543426417222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041022820709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.545751955810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002325538588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.545903304856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151349046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.545936333571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033028715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546232543623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296210052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546234629620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002085997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546233013488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001616132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546236490032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003476544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546236667610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546236671713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546236672314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546236672456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.546236672437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-956.546236672</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.517167273493e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.845668224210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.127861271767e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224986 IEndB=      224986 NGot=   402653184 MDV=   402512699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402512699 LenY=   402444658</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652500 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 810000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.95D+02 7.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.69D+02 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 7.01D-01 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.57D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.66D-08 1.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.61D-12 1.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.76D-15 2.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 600 with 129 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 199.57 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">222.059 7.442 203.566 17.855 -5.396 173.088</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">363.239 20.625 350.860 36.049 -28.090 360.169</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">PT7430.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T20:26:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.76805 -18.76678 -14.06759 -13.98612 -10.02566 -10.02435 -9.97731 -9.94414 -9.93649 -9.92917 -9.92688 -9.91938 -9.91636 -9.91398 -9.91341 -9.91335 -9.91294 -9.91237 -9.91224 -9.91187 -9.90789 -9.90091 -0.99035 -0.97046 -0.88960 -0.84064 -0.79462 -0.77090 -0.72299 -0.70733 -0.68674 -0.68230 -0.67114 -0.64334 -0.62790 -0.59249 -0.57429 -0.56588 -0.55337 -0.53482 -0.52872 -0.49943 -0.48197 -0.46880 -0.45255 -0.44871 -0.43420 -0.42889 -0.42399 -0.41666 -0.40894 -0.40429 -0.39998 -0.38966 -0.38212 -0.38179 -0.37698 -0.37029 -0.36752 -0.35805 -0.35015 -0.34869 -0.33654 -0.32618 -0.32274 -0.31873 -0.30905 -0.30812 -0.30496 -0.29098 -0.27883 -0.26326 -0.25212 -0.24839 -0.24250 -0.23342 -0.22427 -0.21856 -0.16060</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.07894 -0.05099 -0.04502 -0.03120 -0.01269 0.00125 0.06706 0.07524 0.07668 0.08201 0.08462 0.09186 0.09575 0.10179 0.10963 0.11609 0.11985 0.12522 0.12756 0.13027 0.13342 0.13702 0.14446 0.14606 0.14905 0.15138 0.15701 0.16019 0.16767 0.17033 0.17646 0.18151 0.18254 0.19332 0.19792 0.20532 0.20774 0.21247 0.21817 0.21955 0.22367 0.23076 0.23371 0.24088 0.24334 0.25215 0.25914 0.26433 0.26755 0.27629 0.28669 0.28925 0.30135 0.30524 0.31014 0.31523 0.32379 0.33213 0.33702 0.33866 0.34968 0.35137 0.35860 0.36232 0.36677 0.36900 0.37385 0.37571 0.38014 0.38574 0.39907 0.40334 0.40856 0.41347 0.42070 0.42880 0.43616 0.44246 0.44831 0.45505 0.46205 0.47176 0.47985 0.48975 0.49763 0.50650 0.51470 0.52558 0.53265 0.53640 0.55064 0.55546 0.57019 0.57238 0.58183 0.60146 0.60654 0.61102 0.62402 0.64852 0.65939 0.66542 0.68748 0.69671 0.73164 0.74391 0.75861 0.77317 0.78972 0.79686 0.81979 0.82720 0.83830 0.86167 0.87353 0.88186 0.88971 0.90469 0.91566 0.91698 0.93365 0.94217 0.94819 0.95494 0.97784 0.98610 1.00025 1.00583 1.01572 1.03780 1.04579 1.06075 1.06535 1.07609 1.08315 1.09389 1.11077 1.12461 1.15305 1.16561 1.17871 1.18442 1.19432 1.21058 1.23475 1.24894 1.25113 1.28628 1.29542 1.32349 1.37154 1.40844 1.44079 1.48378 1.51090 1.55917 1.57927 1.72571 1.75521 22.31280 22.36135 22.42908 22.48913 22.52372 22.55236 22.56542 22.58632 22.59466 22.60174 22.63934 22.66427 22.67763 22.68658 22.69842 22.73320 22.74665 22.77966 31.49341 31.54590 41.54996 41.56064</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.207771 -0.181963 -0.052404 -0.183883 0.216590 -0.447968 -0.450879 -0.451368 0.147500 -0.414376 -0.429137 0.126916 0.546604 -0.618013 -0.464349 -0.446676 -0.373810 -0.229344 -0.240528 0.268919 -0.244207 -0.492271 0.256469 0.225810 0.207279 0.226671 0.224134 0.214585 0.213041 0.210700 0.234460 0.193258 0.223045 0.220726 0.266708 0.262846 0.232372 0.243293 0.228101 0.228028 0.230342 0.280550</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">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="22">-0.207771 -0.181963 -0.052404 -0.183883 0.216590 -0.191499 -0.017790 -0.000563 0.147500 0.013250 0.016023 0.126916 0.546604 0.019017 0.065205 -0.214304 -0.130517 -0.001243 -0.012500 0.268919 -0.013865 -0.211721</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">4.35084624e-01 -5.43627727e-01 -2.23289248e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22058802e+02 7.44213490e+00 2.03566376e+02 1.78553221e+01 -5.39648680e+00 1.73087681e+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">-7.5596 -0.0006 0.0005 0.0007 7.1196 11.5814 25.0713 34.1375 38.1447</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">24.8148 34.0861 38.1123 48.2444 60.0472 74.8017 113.3069 118.4579 150.5004 183.0836 213.1049 230.8391 237.6683 246.0067 255.7813 272.8206 279.6525 296.7593 303.9639 322.3881 345.6482 370.3418 375.4312 403.6939 472.0360 476.2946 496.5609 530.9507 561.1234 586.7725 604.1524 615.6861 635.4653 673.1896 683.2924 692.0276 706.2648 730.0232 743.5019 756.4974 779.7894 810.4635 834.2060 843.2860 854.9990 900.2305 922.1530 935.3503 937.0619 974.8596 978.8114 990.2008 996.8120 1000.0419 1019.6712 1027.5776 1029.9355 1051.0233 1065.2157 1077.9604 1087.2545 1097.8985 1130.0079 1134.8170 1153.1769 1170.6585 1174.1609 1188.7373 1195.5091 1197.7681 1209.6396 1226.7093 1262.7554 1287.8464 1290.2794 1304.0924 1313.3889 1320.4476 1324.6563 1341.0005 1347.7383 1356.8359 1364.5749 1380.2015 1383.1852 1430.5414 1432.9788 1441.9241 1444.3024 1455.6172 1464.2503 1465.8846 1483.6508 1484.2199 1485.3813 1593.3615 1611.2505 1622.4816 1685.6739 2150.1660 2861.2505 2874.1282 2905.9070 2979.5338 2995.5946 3009.6564 3016.9526 3017.8996 3024.6214 3040.0757 3044.6636 3063.5753 3069.3414 3074.5632 3119.3360 3120.7273 3135.0283 3147.1037 3164.6640 3423.7929</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.5999 5.5409 3.8614 5.5562 4.7030 3.6618 5.5558 5.6081 4.0063 3.4849 3.2594 3.4453 1.5259 2.9084 2.5972 3.8479 3.8109 2.7583 3.4977 3.1085 3.6939 1.9820 3.4983 2.8072 3.3039 5.4705 3.5415 3.0568 4.7646 4.0211 9.2115 6.4617 1.2366 1.8872 2.2456 3.8354 1.6433 5.3299 3.1058 5.7309 2.1769 1.5925 3.5129 4.3098 1.2533 2.3656 1.7114 3.1779 2.1751 2.1968 1.3960 6.0266 1.6796 2.1100 2.8811 2.1412 1.8664 3.2663 2.0706 2.1421 1.6627 1.7334 1.9403 3.0180 2.9523 2.4111 1.0570 1.1430 1.2242 1.8863 1.8412 1.4421 1.7692 1.6734 1.4968 1.8529 2.3373 1.4564 1.5195 1.2846 1.3572 1.3299 1.6530 1.3965 5.6916 1.0962 1.1816 1.2346 1.7358 1.1004 1.0510 1.0732 1.2219 1.8447 1.0653 5.9447 6.1608 10.8252 11.3487 5.9785 1.0580 1.0680 1.0685 1.0598 1.0628 1.0575 1.0744 1.0873 1.0898 1.0863 1.1017 1.1014 1.1030 1.1009 1.0866 1.0880 1.0909 1.0958 1.1015 1.1609</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0023 0.2371 0.0642 0.4290 0.5235 0.4082 0.9185 3.2832 4.3705 1.2219 0.5701 0.9778 0.4547 3.4917 0.2884 0.5002 7.8650 10.3787 3.6381 0.3487 8.5940 10.5735 3.4747 0.1185 0.2407 9.4096 5.6850 4.6766 8.4092 8.6387 12.7110 3.4550 63.9980 23.8355 65.2854 6.6696 54.4299 12.6227 3.7277 18.4096 25.8961 0.5944 2.4678 0.5136 0.1923 39.5834 2.7518 9.0478 19.0481 33.7546 0.4453 2.5464 9.2247 12.8910 3.9899 7.4667 0.8849 3.0349 9.0955 4.4450 11.7656 7.2192 4.7831 82.7052 36.3380 39.9180 0.2301 2.3516 1.0163 0.3093 7.6722 9.6083 16.9634 13.7585 7.6006 32.2739 119.6473 46.4032 19.4026 5.2612 14.6256 2.0845 61.3255 8.3914 0.3803 46.3496 1.1343 1.2113 13.7735 8.4737 29.8063 0.1370 38.9084 8.2849 14.5809 0.9779 21.2476 453.5893 40.1974 0.2891 88.3587 96.3438 59.2283 21.6055 19.7891 10.5486 42.7898 64.8274 36.3782 10.3871 25.5343 17.8055 0.3249 34.0532 6.9911 1.1104 8.4014 29.9453 24.5616 61.4674</array>
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               <property>
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         </module>
      </module>
   </module>
</module>
