<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274949</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-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="6.34714"
                        y3="-0.49222"
                        z3="1.63327"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.55865"
                        y3="0.3714"
                        z3="-0.21629"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.31574"
                        y3="3.2533"
                        z3="-0.7010"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.18238"
                        y3="2.47192"
                        z3="-0.53888"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.29745"
                        y3="-0.60203"
                        z3="0.18754"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.89236"
                        y3="-1.04257"
                        z3="0.22203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.35905"
                        y3="-0.9117"
                        z3="0.20439"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.31797"
                        y3="0.23997"
                        z3="-0.05937"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.68455"
                        y3="0.45399"
                        z3="-0.08833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.42429"
                        y3="1.22538"
                        z3="-0.26491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.95046"
                        y3="0.41919"
                        z3="-0.11112"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0762"
                        y3="-2.13722"
                        z3="0.45749"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.36173"
                        y3="-1.84181"
                        z3="0.41323"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.00014"
                        y3="0.87065"
                        z3="-0.16827"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.12538"
                        y3="-0.71084"
                        z3="0.12871"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.68229"
                        y3="-1.96702"
                        z3="0.41413"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.7022"
                        y3="-1.41054"
                        z3="0.3303"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.01599"
                        y3="-0.08428"
                        z3="0.04598"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.45397"
                        y3="0.09921"
                        z3="-0.61635"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.47315"
                        y3="-0.17335"
                        z3="0.60021"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.2047"
                        y3="0.34554"
                        z3="-0.51069"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.10547"
                        y3="-0.30909"
                        z3="0.57972"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.98127"
                        y3="-0.00422"
                        z3="-0.7366"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.17606"
                        y3="0.60768"
                        z3="-1.70289"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.58141"
                        y3="0.7425"
                        z3="-1.67349"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.68731"
                        y3="-0.15811"
                        z3="1.14704"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.51877"
                        y3="1.39899"
                        z3="-0.30981"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.50021"
                        y3="-3.11558"
                        z3="0.67709"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.13133"
                        y3="-2.88026"
                        z3="0.63677"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.2463"
                        y3="1.9096"
                        z3="-0.3904"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.02436"
                        y3="-2.81548"
                        z3="0.60869"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.50085"
                        y3="-2.13396"
                        z3="0.49326"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.05765"
                        y3="0.22812"
                        z3="-0.01308"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.53822"
                        y3="-0.70771"
                        z3="1.4230"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.5601"
                        y3="0.44786"
                        z3="-1.6526"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.65323"
                        y3="0.91303"
                        z3="-2.6102"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.13378"
                        y3="1.13707"
                        z3="-2.5214"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.26933"
                        y3="-1.08746"
                        z3="1.09221"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.08794"
                        y3="0.64339"
                        z3="1.7815"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.92419"
                        y3="4.17217"
                        z3="-0.89486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
               </bondArray>
               <formula concise="C21H14N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2362999999998</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/C21H14N2O3/c24-23-21-17-4-2-1-3-15(17)16-7-6-14(10-18(16)21)22-11-13-5-8-19-20(9-13)26-12-25-19/h1-11,24H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,24,16,12,25,22,11,23,26,19,15,7,6,9,8,21,20,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:40OOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s4s8s9;s8;s6;s7;s9;s5s11;s12s15;s13;s14s17;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1s2;s11;s12;s13;s14;s16;s17;s18;s22;s23;s24;s25;s26;s26;s3;/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-2614.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=000274949.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">000274949</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 21 22 23 24 24 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">20 26 21 26 4 40 10 15 23 7 8 12 9 13 10 11 10 14 15 27 16 28 17 29 18 30 16 31 18 32 33 22 23 24 21 22 25 34 35 25 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.3902 1.4643 1.3858 1.4682 1.3861 1.0175 1.299 1.4282 1.2958 1.4726 1.4332 1.3856 1.4341 1.3835 1.4957 1.3802 1.4881 1.3823 1.4196 1.089 1.4049 1.0887 1.4106 1.0869 1.4106 1.0906 1.4034 1.0911 1.3922 1.0898 1.0891 1.4219 1.4812 1.4002 1.4278 1.3746 1.3777 1.0917 1.1049 1.4121 1.0908 1.0862 1.0979 1.0979</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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">20 21 4 3 15 7 7 8 6 6 9 6 6 10 7 7 10 4 4 8 8 8 15 6 6 16 7 7 17 9 9 18 5 5 11 12 12 15 13 13 18 14 14 17 22 22 23 1 1 21 2 2 20 19 19 20 5 5 19 19 19 25 21 21 24 1 1 1 2 2 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">26 26 40 10 23 8 12 12 9 13 13 10 11 11 10 14 14 8 9 9 15 27 27 16 28 28 17 29 29 18 30 30 11 16 16 15 31 31 18 32 32 17 33 33 23 24 24 21 22 22 20 25 25 20 34 34 19 35 35 25 36 36 24 37 37 2 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">106.0395 106.0304 102.5166 114.4151 122.1083 108.4987 131.2169 120.2839 108.2477 131.3203 120.432 108.6695 121.3766 129.9536 109.004 120.9877 130.0084 121.5631 132.8568 105.58 117.7866 121.0949 121.1077 118.912 120.9876 120.0999 118.3139 121.3129 120.3732 118.2009 120.9139 120.8852 121.6909 117.0743 121.0797 120.5585 119.903 119.5377 121.1612 118.9903 119.8485 120.9044 119.1024 119.9932 120.252 121.3823 118.3656 109.8416 127.8756 122.2828 110.0037 128.0177 121.9786 116.1095 121.1013 122.789 119.9346 125.3706 114.6914 122.1242 119.9964 117.8793 116.1225 122.2393 121.6381 108.0848 107.9763 107.9784 107.7793 107.7757 116.9588</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">26 26 20 20 20 26 26 21 21 21 40 3 3 23 23 15 15 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 11 11 6 6 10 10 7 7 14 14 7 7 10 10 8 8 27 27 6 6 28 28 7 7 29 29 9 9 30 30 5 5 11 11 13 13 32 32 23 23 24 24 22 22 24 24 22 22 23 23 1 1 22 22 1 1 21 21 2 2 20 20 19 19 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 2 2 2 2 2 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">20 20 26 26 26 21 21 26 26 26 4 10 10 15 15 23 23 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">21 22 2 38 39 20 25 1 38 39 10 8 9 11 16 19 35 9 13 9 13 10 11 10 11 16 28 16 28 10 14 10 14 17 29 17 29 4 9 4 9 15 27 15 27 4 8 4 8 18 30 18 30 5 16 5 16 15 31 15 31 18 32 18 32 17 33 17 33 12 31 12 31 14 33 14 33 20 34 20 34 5 35 5 35 25 36 25 36 2 25 2 25 19 34 19 34 24 37 24 37 21 37 21 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-0.0151 179.991 0.0388 -116.2989 116.3734 0.0392 -179.982 -0.0481 116.4177 -116.5144 179.4538 179.9414 0.0652 -50.315 134.1659 179.0429 -1.6714 -0.0053 -179.9722 179.7394 -0.2275 -0.022 -179.853 -179.7996 0.3694 -179.7761 -0.0191 -0.0564 179.7005 0.0307 -179.9735 -179.9981 -0.0023 179.9672 0.0135 0.0037 -179.9501 -179.8661 0.0397 -0.0543 179.8514 -0.2116 -179.0255 179.9973 1.1834 179.8474 -0.0431 -0.1479 179.9616 -0.0009 179.9661 179.9939 -0.0391 -175.5892 -0.2482 3.2245 178.5655 -0.3989 179.2796 179.8419 -0.4796 -0.0019 -179.9778 179.9523 -0.0235 0.0027 179.9737 -179.9643 0.0067 176.1105 -3.5692 0.5623 -179.1174 -0.0013 -179.9721 179.9744 0.0036 -179.8515 0.3036 0.0304 -179.8145 -7.5963 173.0447 172.5183 -6.8407 0.0269 179.923 179.9109 -0.193 -0.0157 -179.996 179.9785 -0.0018 179.9503 -0.2076 -0.0428 179.7993 -179.9189 0.0723 0.0577 -179.9512 -0.0699 179.9389 -179.9681 0.0407</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 17020 NPrTT= 88998 LenC2= 12697 LenP2D= 39996.</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= 288 RedAO= T EigKep= 1.29D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 6 out of a maximum of 230</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="114">0.00908 0.00983 0.01057 0.01075 0.01480 0.01492 0.01538 0.01628 0.01664 0.01715 0.01734 0.01770 0.01799 0.01806 0.01837 0.01945 0.01998 0.02014 0.02018 0.02024 0.02032 0.02038 0.02075 0.02080 0.02105 0.02132 0.02141 0.02163 0.02177 0.02187 0.02192 0.02198 0.02242 0.03030 0.03167 0.07350 0.09988 0.11528 0.11810 0.13846 0.15232 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16096 0.16696 0.20244 0.21927 0.22028 0.22486 0.22590 0.22702 0.23320 0.23525 0.24187 0.24543 0.24614 0.24655 0.24884 0.24996 0.24998 0.25003 0.25135 0.26972 0.30625 0.31539 0.32185 0.33180 0.33910 0.33917 0.34391 0.34616 0.34675 0.34681 0.34731 0.34813 0.34855 0.34932 0.34954 0.35025 0.35212 0.35326 0.35464 0.35958 0.36935 0.38278 0.38524 0.40472 0.40806 0.40986 0.41727 0.42624 0.42990 0.43483 0.44052 0.44729 0.45061 0.45631 0.45942 0.46987 0.47114 0.47733 0.48091 0.48297 0.49104 0.49512 0.53713 0.68559 0.70354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.27321972D-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">0.00222519 0.00000351 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.67991 2.80498 2.66670 2.81877 2.75692 1.87450 2.50068 2.67809 2.48087 2.78974 2.70413 2.66411 2.71542 2.65931 2.81567 2.64815 2.80503 2.66433 2.70112 2.06848 2.66589 2.06971 2.67889 2.06993 2.67944 2.06224 2.69613 2.06806 2.67658 2.07073 2.07005 2.70861 2.77470 2.68945 2.67762 2.62396 2.64093 2.06398 2.09899 2.68006 2.07132 2.06428 2.08510 2.08490 1.84778 1.84402 1.78462 1.94416 2.12556 1.89110 2.30189 2.09002 1.89867 2.28337 2.10114 1.88785 2.12389 2.27141 1.88124 2.10711 2.29484 2.09299 2.32428 1.86592 2.06989 2.10122 2.11149 2.07700 2.11243 2.09370 2.07262 2.11184 2.09873 2.06804 2.10060 2.11455 2.15594 2.03979 2.08647 2.11854 2.11350 2.05114 2.10891 2.08833 2.08594 2.10855 2.08779 2.08684 2.10151 2.10229 2.07939 1.92195 2.22685 2.13438 1.93150 2.22342 2.12827 2.04005 2.08858 2.15455 2.13162 2.13249 2.01877 2.12660 2.07789 2.07869 2.03478 2.11881 2.12960 1.87950 1.90590 1.90599 1.89818 1.89844 1.97354 -0.00379 3.13749 0.00576 -2.05258 2.06446 0.00336 -3.13735 -0.00560 2.05772 -2.06916 3.13609 -3.14137 0.00200 -0.57614 2.61333 3.07426 -0.09459 -0.00149 3.13974 3.11938 -0.02257 0.00413 3.13747 -3.11970 0.01364 -3.12168 0.00796 -0.00273 3.12691 -0.00177 3.13956 3.14014 -0.00172 -3.14023 0.00054 0.00096 -3.14146 3.13777 -0.00517 0.00537 -3.13758 0.00136 -3.10398 3.13270 0.02735 -3.13897 0.00423 0.00293 -3.13706 0.00148 3.14119 -3.14045 -0.00074 -3.11921 -0.02670 -0.01409 3.07842 -0.02311 3.12444 3.13030 -0.00533 -0.00003 3.14153 -3.14081 0.00075 -0.00055 3.14008 -3.14024 0.00039 3.13395 -0.01341 0.03822 -3.10913 -0.00017 -3.14080 3.14145 0.00082 3.14016 -0.00117 -0.00081 3.14105 -0.01813 -3.13413 3.12285 0.00685 -0.00059 3.14039 -3.14157 -0.00058 0.00027 3.14103 -3.14103 -0.00026 -3.14001 0.00131 0.00123 -3.14063 3.13949 -0.00081 -0.00113 -3.14143 0.00153 -3.14135 -3.13945 0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="220">-0.00008 0.00000 -0.00010 0.00007 -0.00008 -0.00019 -0.00009 0.00023 -0.00002 0.00000 -0.00003 0.00005 0.00000 0.00004 0.00003 0.00001 0.00003 0.00002 0.00007 0.00002 0.00008 0.00003 0.00007 0.00004 0.00010 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00011 0.00001 0.00002 0.00001 0.00002 0.00011 0.00002 0.00003 0.00002 0.00000 0.00006 0.00004 0.00008 0.00008 0.00016 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00007 0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00018 -0.00013 -0.00005 0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00008 -0.00009 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00006 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="220">-0.00014 -0.00016 -0.00019 -0.00008 -0.00002 0.00007 -0.00024 -0.00002 -0.00010 0.00001 0.00008 -0.00010 0.00001 -0.00008 0.00018 -0.00014 0.00007 -0.00008 -0.00001 0.00001 0.00007 -0.00002 0.00005 -0.00003 0.00006 -0.00001 -0.00004 -0.00001 -0.00009 -0.00001 -0.00002 -0.00002 0.00015 -0.00005 0.00019 -0.00004 -0.00003 -0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00004 -0.00005 0.00004 0.00003 -0.00016 0.00010 0.00006 0.00004 -0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00008 -0.00007 0.00009 0.00002 -0.00011 0.00000 0.00009 -0.00009 -0.00004 -0.00012 0.00017 -0.00005 -0.00001 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00028 -0.00027 -0.00001 0.00005 0.00005 -0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00003 -0.00009 -0.00005 0.00004 0.00001 -0.00004 0.00007 -0.00002 -0.00003 0.00008 -0.00005 -0.00017 0.00036 -0.00018 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00007 -0.00006 -0.00009 -0.00007 0.00026 -0.00011 -0.00015 0.00016 0.00030 0.00006 0.00009 0.00013 -0.00015 -0.00028 -0.00005 -0.00006 0.00004 0.00008 0.00156 0.00136 0.00036 0.00048 -0.00005 -0.00007 0.00016 0.00013 0.00002 0.00009 -0.00016 -0.00008 -0.00014 -0.00021 0.00008 0.00002 0.00006 0.00002 0.00008 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00002 -0.00003 -0.00007 -0.00008 -0.00028 0.00002 -0.00018 -0.00009 -0.00005 -0.00005 -0.00001 -0.00003 0.00001 -0.00007 -0.00003 0.00002 0.00023 0.00021 0.00042 0.00007 0.00003 0.00014 0.00009 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 0.00002 -0.00023 -0.00019 0.00001 0.00001 0.00001 0.00000 0.00008 0.00001 0.00005 -0.00001 -0.00058 -0.00069 -0.00056 -0.00067 0.00001 -0.00013 -0.00001 -0.00015 0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00005 -0.00006 0.00001 0.00001 -0.00006 0.00006 -0.00001 -0.00006 0.00000 0.00008 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="220">-0.00016 -0.00003 -0.00020 0.00018 -0.00016 -0.00041 -0.00016 0.00058 -0.00001 -0.00003 -0.00011 0.00009 -0.00002 0.00005 0.00008 0.00000 0.00005 0.00000 0.00015 0.00003 0.00012 0.00007 0.00012 0.00010 0.00019 0.00002 -0.00001 0.00002 0.00005 0.00005 0.00005 0.00002 0.00001 -0.00013 0.00023 -0.00001 0.00002 0.00003 0.00007 0.00021 0.00005 0.00008 0.00007 0.00001 0.00025 0.00015 0.00037 0.00009 0.00075 -0.00003 0.00010 -0.00006 0.00004 0.00005 -0.00009 0.00008 0.00009 -0.00017 0.00001 0.00019 -0.00020 0.00004 0.00006 -0.00010 0.00008 -0.00046 0.00040 -0.00006 0.00018 -0.00012 -0.00001 0.00017 -0.00016 -0.00012 0.00022 -0.00010 0.00080 -0.00059 -0.00023 0.00017 0.00006 -0.00023 0.00004 -0.00021 0.00017 -0.00002 -0.00012 0.00014 -0.00008 -0.00001 0.00008 -0.00012 0.00010 0.00003 -0.00003 0.00022 -0.00018 0.00008 0.00001 -0.00009 0.00003 0.00055 -0.00060 -0.00004 0.00013 -0.00010 0.00013 0.00007 -0.00020 -0.00025 0.00029 0.00024 0.00006 0.00004 -0.00038 -0.00088 -0.00061 0.00131 0.00121 0.00135 0.00073 0.00044 -0.00125 -0.00101 -0.00142 0.00062 -0.00047 -0.00021 0.00049 0.00107 -0.00093 -0.00198 0.00004 0.00005 0.00015 0.00015 0.00020 0.00004 0.00011 -0.00006 -0.00006 -0.00003 0.00006 0.00009 -0.00027 -0.00010 -0.00027 -0.00011 0.00014 0.00002 0.00014 0.00003 -0.00016 -0.00036 0.00002 -0.00018 0.00037 -0.00019 0.00017 -0.00039 0.00015 0.00038 -0.00004 0.00019 0.00001 -0.00013 0.00022 0.00009 -0.00008 -0.00068 0.00047 -0.00013 -0.00039 0.00011 -0.00042 0.00008 -0.00009 -0.00009 0.00002 0.00002 0.00005 -0.00006 0.00018 0.00007 0.00018 -0.00030 0.00070 0.00023 -0.00001 0.00010 -0.00001 0.00010 -0.00050 -0.00006 -0.00025 0.00020 -0.00184 -0.00086 -0.00209 -0.00112 0.00027 0.00014 0.00052 0.00039 0.00009 0.00037 -0.00016 0.00012 -0.00023 -0.00070 0.00007 -0.00040 0.00022 0.00024 -0.00011 -0.00008 -0.00008 -0.00011 0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="220">-0.00030 -0.00019 -0.00039 0.00010 -0.00018 -0.00034 -0.00039 0.00056 -0.00011 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00026 -0.00014 0.00012 -0.00008 0.00014 0.00004 0.00019 0.00005 0.00017 0.00007 0.00025 0.00002 -0.00005 0.00001 -0.00005 0.00004 0.00004 -0.00001 0.00016 -0.00018 0.00042 -0.00005 -0.00001 0.00002 0.00002 0.00023 0.00005 0.00006 0.00003 -0.00004 0.00028 0.00019 0.00021 0.00019 0.00080 0.00001 0.00009 -0.00009 0.00000 0.00008 -0.00009 0.00007 0.00017 -0.00024 0.00010 0.00021 -0.00031 0.00004 0.00015 -0.00019 0.00004 -0.00058 0.00056 -0.00011 0.00017 -0.00006 -0.00001 0.00015 -0.00014 -0.00013 0.00023 -0.00010 0.00109 -0.00086 -0.00024 0.00021 0.00012 -0.00033 0.00005 -0.00021 0.00016 -0.00003 -0.00011 0.00014 -0.00002 0.00003 -0.00001 -0.00018 0.00014 0.00004 -0.00008 0.00028 -0.00021 0.00005 0.00009 -0.00013 -0.00015 0.00091 -0.00079 0.00000 0.00013 -0.00014 0.00010 0.00008 -0.00018 -0.00023 0.00022 0.00017 -0.00003 -0.00002 -0.00012 -0.00099 -0.00076 0.00147 0.00151 0.00141 0.00082 0.00057 -0.00141 -0.00129 -0.00147 0.00056 -0.00043 -0.00013 0.00206 0.00243 -0.00056 -0.00150 -0.00001 -0.00002 0.00030 0.00029 0.00022 0.00013 -0.00005 -0.00014 -0.00020 -0.00024 0.00014 0.00010 -0.00021 -0.00007 -0.00019 -0.00006 0.00013 0.00001 0.00011 0.00000 -0.00011 -0.00034 -0.00002 -0.00025 0.00029 -0.00047 0.00019 -0.00057 0.00006 0.00034 -0.00009 0.00018 -0.00002 -0.00012 0.00015 0.00005 -0.00006 -0.00045 0.00069 0.00029 -0.00032 0.00014 -0.00029 0.00017 -0.00008 -0.00008 0.00003 0.00003 0.00005 -0.00005 0.00015 0.00004 0.00016 -0.00028 0.00048 0.00004 0.00000 0.00010 0.00000 0.00011 -0.00043 -0.00005 -0.00020 0.00018 -0.00242 -0.00156 -0.00264 -0.00178 0.00028 0.00001 0.00050 0.00024 0.00011 0.00034 -0.00011 0.00012 -0.00025 -0.00065 0.00001 -0.00039 0.00022 0.00018 -0.00005 -0.00009 -0.00015 -0.00011 0.00012 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="220">2.67962 2.80478 2.66631 2.81887 2.75674 1.87415 2.50029 2.67865 2.48076 2.78972 2.70410 2.66410 2.71541 2.65928 2.81593 2.64801 2.80516 2.66425 2.70126 2.06852 2.66608 2.06976 2.67906 2.07001 2.67968 2.06225 2.69608 2.06807 2.67653 2.07077 2.07008 2.70861 2.77486 2.68927 2.67804 2.62391 2.64092 2.06400 2.09901 2.68029 2.07137 2.06434 2.08513 2.08486 1.84806 1.84421 1.78483 1.94436 2.12636 1.89110 2.30198 2.08993 1.89867 2.28345 2.10106 1.88792 2.12406 2.27117 1.88134 2.10732 2.29453 2.09303 2.32443 1.86573 2.06993 2.10064 2.11206 2.07689 2.11260 2.09364 2.07260 2.11200 2.09859 2.06791 2.10083 2.11445 2.15702 2.03893 2.08624 2.11875 2.11362 2.05080 2.10896 2.08812 2.08610 2.10852 2.08768 2.08699 2.10149 2.10231 2.07939 1.92178 2.22699 2.13442 1.93142 2.22370 2.12806 2.04010 2.08867 2.15442 2.13148 2.13341 2.01798 2.12661 2.07803 2.07855 2.03487 2.11889 2.12942 1.87928 1.90612 1.90616 1.89816 1.89842 1.97342 -0.00478 3.13673 0.00723 -2.05107 2.06587 0.00418 -3.13678 -0.00700 2.05643 -2.07064 3.13665 3.14139 0.00187 -0.57408 2.61576 3.07370 -0.09609 -0.00150 3.13971 3.11969 -0.02228 0.00435 3.13760 -3.11974 0.01350 -3.12188 0.00772 -0.00259 3.12701 -0.00198 3.13948 3.13995 -0.00178 -3.14011 0.00055 0.00107 -3.14146 3.13766 -0.00552 0.00535 -3.13783 0.00166 -3.10444 3.13288 0.02678 -3.13891 0.00457 0.00284 -3.13687 0.00146 3.14107 -3.14030 -0.00069 -3.11927 -0.02716 -0.01341 3.07870 -0.02343 3.12458 3.13002 -0.00516 -0.00012 3.14145 -3.14078 0.00078 -0.00050 3.14002 -3.14009 0.00043 3.13410 -0.01368 0.03870 -3.10909 -0.00017 -3.14070 3.14145 0.00092 3.13973 -0.00122 -0.00101 3.14123 -0.02054 -3.13568 3.12021 0.00507 -0.00031 3.14040 -3.14106 -0.00035 0.00037 3.14137 -3.14114 -0.00014 -3.14026 0.00066 0.00124 -3.14102 3.13972 -0.00063 -0.00118 -3.14152 0.00139 -3.14146 -3.13933 0.00101</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000230 0.000040 0.007974 0.002227</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.553738e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 21 22 23 24 24 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">20 26 21 26 4 40 10 15 23 7 8 12 9 13 10 11 10 14 15 27 16 28 17 29 18 30 16 31 18 32 33 22 23 24 21 22 25 34 35 25 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4181 1.4843 1.4112 1.4916 1.4589 0.9919 1.3233 1.4172 1.3128 1.4763 1.431 1.4098 1.4369 1.4072 1.49 1.4013 1.4844 1.4099 1.4294 1.0946 1.4107 1.0952 1.4176 1.0954 1.4179 1.0913 1.4267 1.0944 1.4164 1.0958 1.0954 1.4333 1.4683 1.4232 1.4169 1.3885 1.3975 1.0922 1.1107 1.4182 1.0961 1.0924 1.1034 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">20 21 4 3 15 7 7 8 6 6 9 6 6 10 7 7 10 4 4 8 8 8 15 6 6 16 7 7 17 9 9 18 5 5 11 12 12 15 13 13 18 14 14 17 22 22 23 1 1 21 2 2 20 19 19 20 5 5 19 19 19 25 21 21 24 1 1 1 2 2 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">26 26 40 10 23 8 12 12 9 13 13 10 11 11 10 14 14 8 9 9 15 27 27 16 28 28 17 29 29 18 30 30 11 16 16 15 31 31 18 32 32 17 33 33 23 24 24 21 22 22 20 25 25 20 34 34 19 35 35 25 36 36 24 37 37 2 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">105.87 105.6546 102.2511 111.3924 121.7854 108.3519 131.8888 119.7493 108.7858 130.8275 120.3867 108.1656 121.6899 130.1425 107.7869 120.7286 131.4846 119.9195 133.1713 106.9091 118.596 120.3911 120.9797 119.0033 121.0331 119.96 118.7521 120.9996 120.2482 118.4898 120.3553 121.1548 123.5262 116.8715 119.5461 121.3832 121.0946 117.5214 120.8319 119.6526 119.5156 120.8109 119.6218 119.5673 120.4075 120.4521 119.1404 110.1197 127.5891 122.2911 110.6669 127.3924 121.9407 116.8865 119.6667 123.4468 122.1331 122.183 115.667 121.8454 119.0546 119.1 116.5841 121.3988 122.017 107.6877 109.1999 109.2051 108.7579 108.7729 113.0756</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">26 26 20 20 20 26 26 21 21 21 40 3 3 23 23 15 15 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 6 6 11 11 6 6 10 10 7 7 14 14 7 7 10 10 8 8 27 27 6 6 28 28 7 7 29 29 9 9 30 30 5 5 11 11 13 13 32 32 23 23 24 24 22 22 24 24 22 22 23 23 1 1 22 22 1 1 21 21 2 2 20 20 19 19 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 2 2 2 2 2 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">20 20 26 26 26 21 21 26 26 26 4 10 10 15 15 23 23 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">21 22 2 38 39 20 25 1 38 39 10 8 9 11 16 19 35 9 13 9 13 10 11 10 11 16 28 16 28 10 14 10 14 17 29 17 29 4 9 4 9 15 27 15 27 4 8 4 8 18 30 18 30 5 16 5 16 15 31 15 31 18 32 18 32 17 33 17 33 12 31 12 31 14 33 14 33 20 34 20 34 5 35 5 35 25 36 25 36 2 25 2 25 19 34 19 34 24 37 24 37 21 37 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-0.2172 179.7647 0.33 -117.6044 118.285 0.1924 -179.757 -0.3208 117.8985 -118.5544 179.6845 180.0128 0.1145 -33.0102 149.7326 176.142 -5.4195 -0.0855 179.8937 178.7276 -1.2932 0.2368 179.7639 -178.7455 0.7816 -178.859 0.4561 -0.1566 179.1585 -0.1014 179.8834 179.9168 -0.0984 -179.9222 0.0307 0.055 -179.9921 179.7811 -0.2965 0.3076 -179.77 0.0782 -177.8448 179.4903 1.5673 -179.8498 0.2424 0.1677 -179.7402 0.085 179.9767 -179.9343 -0.0426 -178.7177 -1.5301 -0.8074 176.3802 -1.3243 179.0174 179.3531 -0.3051 -0.0019 179.9965 -179.9551 0.0432 -0.0317 179.9131 -179.9225 0.0223 179.5619 -0.7682 2.19 -178.14 -0.0099 -179.9548 179.9917 0.0468 179.9181 -0.067 -0.0462 179.9687 -1.0385 -179.5722 178.9263 0.3925 -0.0338 179.9313 -179.9986 -0.0335 0.0154 179.968 -179.9677 -0.0151 -179.9094 0.0751 0.0706 -179.9449 179.8796 -0.0466 -0.0646 -179.9908 0.0879 -179.9864 -179.8772</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.347137"
                                 y3="-0.492218"
                                 z3="1.633268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.558646"
                                 y3="0.371398"
                                 z3="-0.216294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.315736"
                                 y3="3.253299"
                                 z3="-0.701003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.182376"
                                 y3="2.471917"
                                 z3="-0.538878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.297447"
                                 y3="-0.60203"
                                 z3="0.187536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.89236"
                                 y3="-1.042569"
                                 z3="0.222033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.359048"
                                 y3="-0.911701"
                                 z3="0.204385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.31797"
                                 y3="0.239974"
                                 z3="-0.059371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.68455"
                                 y3="0.453985"
                                 z3="-0.088334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.424288"
                                 y3="1.22538"
                                 z3="-0.264909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.950456"
                                 y3="0.419186"
                                 z3="-0.111124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.076205"
                                 y3="-2.137219"
                                 z3="0.457485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.36173"
                                 y3="-1.841807"
                                 z3="0.413228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.000144"
                                 y3="0.870646"
                                 z3="-0.168266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.12538"
                                 y3="-0.71084"
                                 z3="0.128705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.682288"
                                 y3="-1.967018"
                                 z3="0.414134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.702198"
                                 y3="-1.410538"
                                 z3="0.330298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.015986"
                                 y3="-0.084281"
                                 z3="0.045975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.453973"
                                 y3="0.099206"
                                 z3="-0.616345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.473152"
                                 y3="-0.173351"
                                 z3="0.600212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.204696"
                                 y3="0.345538"
                                 z3="-0.510688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.105468"
                                 y3="-0.309089"
                                 z3="0.57972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.981269"
                                 y3="-0.00422"
                                 z3="-0.736602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.176058"
                                 y3="0.607678"
                                 z3="-1.702887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.581408"
                                 y3="0.742498"
                                 z3="-1.673493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.68731"
                                 y3="-0.158107"
                                 z3="1.147044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.518766"
                                 y3="1.39899"
                                 z3="-0.309812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.50021"
                                 y3="-3.115583"
                                 z3="0.67709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.131327"
                                 y3="-2.880259"
                                 z3="0.636768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.246298"
                                 y3="1.909599"
                                 z3="-0.390398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.024364"
                                 y3="-2.815478"
                                 z3="0.608693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.50085"
                                 y3="-2.133955"
                                 z3="0.493255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.057646"
                                 y3="0.228118"
                                 z3="-0.013083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.538221"
                                 y3="-0.70771"
                                 z3="1.423004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.560098"
                                 y3="0.447855"
                                 z3="-1.652597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.653226"
                                 y3="0.913033"
                                 z3="-2.6102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.133778"
                                 y3="1.137069"
                                 z3="-2.521399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.269331"
                                 y3="-1.087456"
                                 z3="1.092209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.087943"
                                 y3="0.643394"
                                 z3="1.781498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.924185"
                                 y3="4.172166"
                                 z3="-0.894858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H14N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2362999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H14N2O3/c24-23-21-17-4-2-1-3-15(17)16-7-6-14(10-18(16)21)22-11-13-5-8-19-20(9-13)26-12-25-19/h1-11,24H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,24,16,12,25,22,11,23,26,19,15,7,6,9,8,21,20,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:40OOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s4s8s9;s8;s6;s7;s9;s5s11;s12s15;s13;s14s17;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1s2;s11;s12;s13;s14;s16;s17;s18;s22;s23;s24;s25;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.373703 0.000000 11.540129 12.228706 0.000000 10.213517 10.949237 1.386127 0.000000 5.253720 6.349272 6.867378 5.481390 0.000000 9.362840 10.555328 4.618709 3.607590 4.213045 0.000000 10.809259 11.993946 4.262491 3.658670 5.664990 1.472621 0.000000 8.859188 9.878737 3.671905 2.441044 3.720373 1.433188 2.358373 0.000000 11.205237 12.244143 2.889212 2.555693 6.080753 2.355408 1.434132 2.376413 0.000000 10.101186 11.016192 2.257723 1.299013 5.083199 2.379843 2.379313 1.495731 1.488116 0.000000 7.558335 8.509886 4.439061 3.062376 2.486996 2.453306 3.672779 1.380177 3.734326 2.606423 0.000000 8.662631 9.978852 5.951074 4.843603 3.716343 1.385570 2.603330 2.444716 3.716950 3.694083 2.850585 0.000000 11.849365 13.123669 5.319372 4.925881 6.777361 2.602523 1.383504 3.717746 2.445567 3.690689 4.984614 3.299076 0.000000 12.552222 13.568063 2.966155 3.262091 7.453201 3.670292 2.451291 3.737380 1.382311 2.601963 5.070151 4.983584 2.846596 0.000000 6.648683 7.767530 5.827684 4.463276 1.428194 2.788357 4.239106 2.397263 4.710621 3.845344 1.419587 2.438928 5.364644 6.091153 0.000000 7.285200 8.589448 6.457336 5.182935 2.415345 2.403316 3.830960 2.787557 4.704448 4.262754 2.458003 1.404939 4.681117 6.055668 1.403424 0.000000 13.146337 14.382132 5.339490 5.312068 8.041666 3.829098 2.398967 4.700796 2.778957 4.248179 6.051882 4.684448 1.410576 2.438288 6.617005 6.046157 0.000000 13.463245 14.584112 4.357610 4.644649 8.330743 4.237169 2.787299 4.710371 2.396531 3.835643 6.088416 5.365196 2.441380 1.410574 6.919528 6.617852 1.392214 0.000000 3.712269 4.133094 8.385932 7.048183 2.405943 6.502497 7.920785 5.800462 8.163346 6.978700 4.444843 6.061153 9.085382 9.496116 3.744735 4.737069 10.311318 10.492491 0.000000 1.390227 2.304934 10.452627 9.122123 4.217888 8.419047 9.867826 7.829909 10.200321 9.048167 6.489980 7.801919 10.964186 11.546299 5.644003 6.414149 12.241023 12.501747 2.373053 0.000000 2.306225 1.385827 10.916537 9.624937 5.046434 9.231476 10.662301 8.535260 10.897973 9.672221 7.166678 8.699124 11.807638 12.220929 6.449389 7.323507 13.052930 13.239375 2.763751 1.427761 0.000000 2.483663 3.608482 9.232959 7.880224 2.850369 7.045249 8.494236 6.478461 8.848333 7.730797 5.154611 6.447486 9.591912 10.201698 4.273745 5.069394 10.866510 11.136524 1.421873 1.374556 2.454442 0.000000 4.991516 5.614173 7.089779 5.730059 1.295770 5.074388 6.473685 4.359097 6.712924 5.563673 3.027459 4.736942 7.656270 8.049307 2.384541 3.503042 8.861072 9.031580 1.481221 3.742850 4.243902 2.517513 0.000000 4.129562 3.702390 8.950623 7.679639 3.650136 7.509405 8.876612 6.708856 9.007818 7.759806 5.371255 7.161875 10.072106 10.294625 4.857529 5.891890 11.249155 11.348972 1.400187 2.756216 2.367579 2.460841 2.474919 0.000000 3.611860 2.484072 10.256867 9.004563 4.860402 8.864775 10.250632 8.078248 10.391625 9.127970 6.723896 8.454163 11.436140 11.679661 6.158534 7.136775 12.630824 12.741054 2.461172 2.453616 1.377745 2.891574 3.794253 1.412108 0.000000 1.464277 1.468203 12.614519 11.309705 6.476733 10.656798 12.106661 10.085610 12.448443 11.286065 8.747986 9.985920 13.177662 13.788937 7.898142 8.594154 14.466983 14.744650 4.593135 2.280735 2.280324 3.629634 6.010882 4.586657 3.633365 0.000000 7.381927 8.143051 4.243639 2.880705 2.747738 3.446450 4.511259 2.154803 4.277364 2.911050 1.088967 3.939433 5.871955 5.508601 2.190532 3.446860 6.821878 6.673870 4.191188 6.261268 6.808455 5.009226 2.898504 4.960666 6.285120 8.478600 0.000000 9.277493 10.683527 6.764461 5.758827 4.580372 2.158297 2.921613 3.440254 4.254296 4.537096 3.939240 1.088670 3.143314 5.371609 3.423935 2.166377 4.547983 5.475338 6.889132 8.499244 9.442752 7.177804 5.635846 8.006217 9.258649 10.618526 5.028068 0.000000 11.766516 13.127696 6.330510 5.816042 6.835296 2.926104 2.158377 4.258573 3.441303 4.536879 5.378230 3.149289 1.086940 3.933473 5.479417 4.547254 2.172933 3.423225 9.173597 10.944572 11.841784 9.588146 7.794021 10.211127 11.542286 13.114418 6.362681 2.641927 0.000000 12.979158 13.891467 2.372567 3.118632 7.971849 4.509908 3.446043 4.281237 2.156180 2.906483 5.508654 5.872420 3.937172 1.090577 6.678458 6.828883 3.427909 2.181375 9.870351 11.944266 12.549423 10.631217 8.454314 10.585043 11.954208 14.169847 5.750812 6.358078 5.024039 0.000000 6.858813 8.266730 7.547266 6.264703 2.612261 3.393835 4.751559 3.878495 5.735204 5.352681 3.440761 2.166322 5.428970 7.064073 2.161040 1.091147 6.829702 7.527208 4.700524 6.099475 7.074336 4.830977 3.706151 5.891090 7.020844 8.174433 4.341639 2.494906 5.107451 7.876357 0.000000 13.991486 15.282954 6.371319 6.397544 8.935899 4.743718 3.383529 5.727406 3.868750 5.336507 7.056307 5.424764 2.160460 3.423062 7.520353 6.821064 1.089831 2.153211 11.235051 13.121743 13.964160 11.749223 9.795861 12.193842 13.568871 15.330089 7.866137 5.099391 2.488414 4.324936 7.508371 0.000000 14.516443 15.618271 4.860745 5.392527 9.393996 5.324482 3.876352 5.739875 3.381487 4.746152 7.110434 6.449333 3.425536 2.161073 7.988904 7.706948 2.154146 1.089099 11.528136 13.550638 14.271503 12.189395 10.067635 12.355688 13.749376 15.792362 7.635031 6.522405 4.318293 2.500145 8.612996 2.479070 0.000000 2.825006 4.473879 9.049068 7.689306 2.560980 6.550331 7.993341 6.114778 8.440832 7.420406 4.875619 5.873457 9.028563 9.798151 3.885511 4.518448 10.322507 10.661902 2.194802 2.169443 3.458119 1.091694 2.753706 3.450837 3.983216 4.194420 4.888761 6.543462 8.972135 10.289584 4.218744 11.169588 11.721871 0.000000 5.881869 6.168581 6.580385 5.275249 2.134791 5.055688 6.350832 4.197737 6.437592 5.232048 2.946157 4.935357 7.577723 7.716168 2.712277 3.889895 8.697760 8.758855 2.186810 4.557745 4.784006 3.469166 1.104900 2.621320 4.032144 6.763720 2.651302 5.883165 7.816182 8.041745 4.274727 9.662878 9.758959 3.835052 0.000000 5.219091 4.612641 8.522103 7.310674 3.958843 7.395311 8.686085 6.528010 8.722903 7.462517 5.261478 7.179214 9.899479 9.957529 4.941298 6.019798 11.012734 11.040017 2.162747 3.846961 3.352611 3.445823 2.673418 1.090785 2.150439 5.615875 4.788889 8.056103 10.104466 10.194177 6.147173 11.972008 12.014934 4.348191 2.348314 0.000000 4.467813 2.816027 10.815943 9.617845 5.809724 9.682376 11.032985 8.848639 11.109574 9.821210 7.517390 9.327300 12.232434 12.362859 7.043783 8.044344 13.393459 13.453602 3.447861 3.449360 2.162061 3.977732 4.661692 2.186981 1.086160 4.189083 7.015416 10.142048 12.369945 12.585875 7.958820 14.341925 14.440026 5.069363 4.706207 2.492231 0.000000 2.083719 2.084588 13.432858 12.102528 7.047073 11.195649 12.660769 10.732155 13.098578 11.997154 9.419260 10.418013 13.668792 14.458246 8.458212 9.020249 14.994385 15.353888 5.245474 2.982661 2.980850 4.266879 6.637595 5.238409 4.268814 1.097928 9.240061 10.966706 13.527720 14.895769 8.485589 15.816211 16.417143 4.757839 7.409787 6.246456 4.750501 0.000000 2.083745 2.084541 12.916101 11.651083 7.085382 11.217908 12.642515 10.575187 12.910024 11.707175 9.237150 10.620486 13.745621 14.224184 8.486716 9.252075 15.002429 15.220717 5.245900 2.983227 2.981519 4.267505 6.637145 5.238803 4.269602 1.097926 8.889316 11.289757 13.728643 14.553037 8.896561 15.886589 16.250324 4.759619 7.378618 6.247114 4.751568 1.871861 0.000000 11.560621 12.114524 1.017452 1.888875 7.157511 5.431903 5.219497 4.328984 3.879885 3.054551 4.852027 6.712094 6.320245 3.967061 6.270753 7.064909 6.354915 5.344319 8.432306 10.460817 10.834431 9.312967 7.234752 8.886643 10.135344 12.559755 4.430537 7.590126 7.317087 3.281143 8.142262 7.381501 5.780877 9.212664 6.672482 8.425052 10.631090 13.427356 12.802591 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6618523 0.0644843 0.0605648</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-10.02461 -9.97913 -9.97561 -9.94678 -9.94568 -9.93764 -9.92011 -9.91914 -9.91584 -9.91444 -9.91328 -9.91244 -9.91197 -9.90934 -9.90697 -9.90523 -9.90480 -9.90473 -9.90310 -9.90249 -9.90206 -1.05523 -1.02482 -0.96807 -0.86067 -0.82887 -0.80085 -0.78584 -0.77353 -0.72633 -0.71062 -0.70000 -0.69065 -0.68148 -0.65889 -0.63473 -0.60430 -0.59275 -0.57534 -0.56926 -0.54081 -0.53856 -0.52544 -0.50707 -0.48625 -0.48378 -0.48118 -0.47640 -0.45791 -0.44683 -0.44524 -0.43207 -0.41657 -0.40662 -0.39896 -0.39463 -0.39174 -0.38940 -0.38842 -0.38284 -0.37453 -0.37070 -0.36866 -0.35539 -0.34714 -0.33662 -0.33423 -0.33049 -0.32863 -0.32392 -0.31634 -0.31521 -0.30205 -0.29847 -0.28267 -0.26814 -0.25436 -0.23091 -0.22758 -0.22716 -0.21842 -0.20549 -0.19290 -0.18023</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.09450 -0.08133 -0.05176 -0.03839 -0.02715 -0.00142 0.01344 0.01940 0.02909 0.03154 0.05173 0.07546 0.07728 0.09302 0.10090 0.10622 0.11037 0.11401 0.12120 0.12570 0.12960 0.13417 0.14041 0.14366 0.14802 0.15185 0.15809 0.17321 0.17842 0.17856 0.18810 0.19687 0.20280 0.20490 0.21236 0.21937 0.22446 0.22678 0.23339 0.23946 0.24062 0.24669 0.25929 0.26141 0.26776 0.27125 0.28286 0.28361 0.28624 0.28980 0.29757 0.30070 0.30476 0.31128 0.31313 0.32410 0.32544 0.33049 0.33654 0.33834 0.34375 0.35197 0.35846 0.36035 0.36281 0.36910 0.36976 0.37569 0.37954 0.38279 0.39047 0.39320 0.39429 0.39544 0.40246 0.40403 0.40718 0.41879 0.42021 0.42270 0.43273 0.43468 0.43713 0.43990 0.44209 0.44294 0.45133 0.46129 0.46267 0.47038 0.47786 0.48821 0.49402 0.51229 0.51716 0.52196 0.53995 0.54948 0.55332 0.55824 0.57115 0.58286 0.59174 0.60283 0.60649 0.61087 0.61374 0.62387 0.62789 0.64499 0.65292 0.66180 0.66943 0.67052 0.67553 0.69609 0.70098 0.71896 0.73410 0.74355 0.74829 0.76628 0.77728 0.78950 0.80828 0.81501 0.81719 0.82449 0.82920 0.83792 0.85842 0.90090 0.92118 0.92804 0.92882 0.93896 0.95321 0.95710 0.96249 0.97791 0.98971 0.99750 1.00793 1.02312 1.03193 1.04002 1.05262 1.07240 1.08465 1.09057 1.10104 1.14045 1.14740 1.16426 1.17118 1.18073 1.18404 1.20354 1.20944 1.23539 1.25195 1.29121 1.32330 1.35947 1.39330 1.42109 1.42700 1.45831 1.49555 1.53158 1.63121 1.74617 1.75999 22.24669 22.30795 22.45126 22.45312 22.51025 22.52601 22.55155 22.58107 22.58613 22.60833 22.61930 22.65089 22.65926 22.69231 22.71243 22.72842 22.74455 22.75965 22.78078 22.80784 22.82988 31.50101 31.56829 41.43980 41.52537 41.54091</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1428 0.9554 -1.0635</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8302</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.2906 -130.9643 -148.9160</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2459 2.4511 -6.2477</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.7663 1.0927 -16.8591 -0.2459 2.4511 -6.2477</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">91.6168 51.8336 0.1416 -68.8421 -11.0272 67.8268 37.6754 20.2739 0.3884 16.7455</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16865.8232 -1138.7979 -658.4681 -165.3541 626.7302 -251.7177 118.2852 -68.0048 210.5972 -3249.0309 -3414.3830 -364.1238 -23.8045 32.5718 18.5924</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="6.508085"
                                 y3="-0.880949"
                                 z3="1.391606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.614887"
                                 y3="0.484675"
                                 z3="-0.246576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.325278"
                                 y3="3.165455"
                                 z3="-1.047558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.121697"
                                 y3="2.38086"
                                 z3="-0.794209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.308112"
                                 y3="-0.697271"
                                 z3="0.250277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.928636"
                                 y3="-1.053104"
                                 z3="0.298313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.395618"
                                 y3="-0.898365"
                                 z3="0.24012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
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                                 y3="0.184896"
                                 z3="-0.095989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.703298"
                                 y3="0.438067"
                                 z3="-0.18892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.419802"
                                 y3="1.151209"
                                 z3="-0.40662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.937929"
                                 y3="0.349397"
                                 z3="-0.135643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.11074"
                                 y3="-2.13803"
                                 z3="0.674459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.428956"
                                 y3="-1.810164"
                                 z3="0.525033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.041361"
                                 y3="0.858118"
                                 z3="-0.333747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.107682"
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                                 z3="0.227856">
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.773299"
                                 y3="-1.384577"
                                 z3="0.37933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.075862"
                                 y3="-0.067457"
                                 z3="-0.044694">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.443697"
                                 y3="0.17785"
                                 z3="-0.526516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.562995"
                                 y3="-0.323289"
                                 z3="0.493292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.221502"
                                 y3="0.480788"
                                 z3="-0.469797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.185366"
                                 y3="-0.496959"
                                 z3="0.497698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.982904"
                                 y3="0.046426"
                                 z3="-0.595335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.11324"
                                 y3="0.983136"
                                 z3="-1.490211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.521567"
                                 y3="1.149931"
                                 z3="-1.477468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.834334"
                                 y3="-0.387679"
                                 z3="0.943298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.502151"
                                 y3="1.316259"
                                 z3="-0.406586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.547509"
                                 y3="-3.090589"
                                 z3="0.992925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.205876"
                                 y3="-2.831224"
                                 z3="0.852888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.268083"
                                 y3="1.874638"
                                 z3="-0.659623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.042577"
                                 y3="-2.792928"
                                 z3="0.950631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.58952"
                                 y3="-2.082481"
                                 z3="0.597169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.122091"
                                 y3="0.239705"
                                 z3="-0.149594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.658404"
                                 y3="-1.111299"
                                 z3="1.231064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.488888"
                                 y3="0.59649"
                                 z3="-1.424258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.523635"
                                 y3="1.487959"
                                 z3="-2.264129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.038317"
                                 y3="1.767503"
                                 z3="-2.215606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.458496"
                                 y3="-1.246656"
                                 z3="0.643226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.28775"
                                 y3="0.216293"
                                 z3="1.747574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.951151"
                                 y3="4.043428"
                                 z3="-1.3180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H14N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2362999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H14N2O3/c24-23-21-17-4-2-1-3-15(17)16-7-6-14(10-18(16)21)22-11-13-5-8-19-20(9-13)26-12-25-19/h1-11,24H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,24,16,12,25,22,11,23,26,19,15,7,6,9,8,21,20,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:40OOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s4s8s9;s8;s6;s7;s9;s5s11;s12s15;s13;s14s17;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1s2;s11;s12;s13;s14;s16;s17;s18;s22;s23;s24;s25;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.402828 0.000000 11.818826 12.263592 0.000000 10.399513 10.916486 1.458898 0.000000 5.326921 6.435781 6.952705 5.494456 0.000000 9.501401 10.668999 4.643083 3.608737 4.251936 0.000000 10.964349 12.099666 4.263532 3.666883 5.707283 1.476268 0.000000 9.024594 9.949560 3.711372 2.436824 3.758565 1.430966 2.357387 0.000000 11.398814 12.318408 2.884234 2.577262 6.133428 2.368631 1.436939 2.389550 0.000000 10.292046 11.055960 2.299538 1.323304 5.118747 2.365834 2.360349 1.489990 1.484360 0.000000 7.699958 8.554606 4.498434 3.054406 2.507818 2.473507 3.695094 1.401339 3.766789 2.622218 0.000000 8.739490 10.115074 5.999707 4.857920 3.734202 1.409789 2.635543 2.457076 3.755404 3.701550 2.866887 0.000000 12.004471 13.266632 5.333660 4.962714 6.833894 2.622240 1.407245 3.738391 2.467965 3.697892 5.026879 3.337721 0.000000 12.786312 13.661632 2.962815 3.324937 7.534924 3.706930 2.474475 3.780380 1.409905 2.638898 5.132549 5.044122 2.869193 0.000000 6.718506 7.835953 5.898452 4.468567 1.417184 2.837443 4.290320 2.433983 4.766437 3.874238 1.429369 2.474270 5.432842 6.174866 0.000000 7.337876 8.727186 6.513104 5.187688 2.423175 2.430281 3.863243 2.803865 4.743141 4.273218 2.467782 1.410727 4.724375 6.119411 1.426733 0.000000 13.329422 14.522595 5.360188 5.374933 8.111612 3.859776 2.430874 4.737176 2.815998 4.277134 6.109288 4.732256 1.417607 2.464527 6.696913 6.099105 0.000000 13.683871 14.702507 4.361556 4.710780 8.412770 4.276522 2.820503 4.753827 2.430106 3.870777 6.152744 5.427420 2.464531 1.417897 7.007407 6.683528 1.416385 0.000000 3.767057 4.191818 8.339919 6.930318 2.435152 6.542340 7.949895 5.788748 8.158138 6.933212 4.402370 6.136564 9.153247 9.511375 3.748765 4.825195 10.375391 10.533444 0.000000 1.418150 2.326042 10.598278 9.186618 4.278194 8.525165 9.978416 7.930279 10.317065 9.147384 6.565827 7.887478 11.092105 11.693622 5.693345 6.488915 12.382385 12.652888 2.404697 0.000000 2.324065 1.411157 10.898432 9.539963 5.103698 9.309557 10.729832 8.563798 10.928494 9.664792 7.168430 8.808734 11.915172 12.269422 6.486498 7.439015 13.155435 13.315449 2.794851 1.416937 0.000000 2.518242 3.644059 9.393197 7.958896 2.894811 7.138492 8.594228 6.576819 8.964043 7.834081 5.231213 6.508864 9.703630 10.349564 4.309306 5.116252 10.995190 11.282460 1.433336 1.388540 2.457211 0.000000 5.028441 5.659764 7.051667 5.616590 1.312817 5.111829 6.502012 4.342945 6.709981 5.517735 2.972268 4.810629 7.722553 8.069455 2.385771 3.591710 8.925740 9.076201 1.468307 3.760166 4.262645 2.518100 0.000000 4.185088 3.749217 8.727373 7.401510 3.704295 7.545402 8.884523 6.639555 8.928706 7.612433 5.267902 7.291460 10.144813 10.221005 4.877718 6.050668 11.296812 11.330898 1.423193 2.782591 2.395489 2.479448 2.493302 0.000000 3.650928 2.517866 10.060194 8.757170 4.914312 8.911379 10.271133 8.029409 10.330293 9.005265 6.645784 8.584497 11.518946 11.623018 6.182938 7.289631 12.689963 12.736957 2.483303 2.460891 1.397520 2.898096 3.810251 1.418227 0.000000 1.484329 1.491629 12.823588 11.433212 6.570213 10.802791 12.260790 10.232381 12.615703 11.438795 8.869047 10.101509 13.345908 13.989916 7.982671 8.695397 14.652467 14.946324 4.664532 2.316383 2.313503 3.677699 6.065894 4.652702 3.684188 0.000000 7.563373 8.161093 4.294959 2.854058 2.786184 3.463898 4.525691 2.171148 4.297468 2.922316 1.094594 3.960850 5.908963 5.558601 2.202707 3.466487 6.873098 6.727504 4.108537 6.346959 6.775656 5.106692 2.797070 4.752583 6.120427 8.615252 0.000000 9.329804 10.844039 6.816313 5.784487 4.598403 2.186113 2.964467 3.458652 4.300651 4.551096 3.962059 1.095242 3.187655 5.436851 3.462501 2.175530 4.598290 5.542739 6.991849 8.584164 9.580702 7.232135 5.734813 8.193093 9.444302 10.728040 5.055930 0.000000 11.887416 13.288189 6.351953 5.850004 6.881056 2.941953 2.183562 4.274772 3.467883 4.542708 5.413770 3.176825 1.095362 3.964515 5.539789 4.581214 2.184916 3.455562 9.261338 11.062894 11.970960 9.683510 7.877612 10.338537 11.677250 13.267484 6.396320 2.674657 0.000000 13.229938 13.958491 2.364571 3.189690 8.052414 4.543261 3.464854 4.323097 2.175741 2.949587 5.568793 5.929990 3.960468 1.091288 6.757058 6.889456 3.457911 2.191433 9.859791 12.088611 12.568556 10.781394 8.451348 10.452584 11.840182 14.372390 5.798430 6.420830 5.055800 0.000000 6.838223 8.415031 7.605039 6.268455 2.589718 3.432469 4.800329 3.897519 5.784482 5.366936 3.443233 2.186884 5.491816 7.138990 2.162447 1.094371 6.900178 7.608282 4.812650 6.142533 7.209267 4.832403 3.815039 6.122678 7.238888 8.235958 4.351858 2.522910 5.164366 7.945818 0.000000 14.171001 15.442675 6.395407 6.466745 9.011492 4.782549 3.425000 5.770128 3.911697 5.371302 7.120021 5.479607 2.178852 3.451162 7.607506 6.881259 1.095783 2.176270 11.318288 13.270049 14.087338 11.881570 9.878543 12.276389 13.662108 15.520548 7.923999 5.157012 2.511527 4.357121 7.588545 0.000000 14.753752 15.739184 4.876694 5.477592 9.485070 5.370657 3.915825 5.793583 3.424769 4.796710 7.185013 6.516827 3.451096 2.178482 8.084827 7.778900 2.176533 1.095422 11.572094 13.711741 14.349193 12.346463 10.116668 12.330988 13.738310 16.006109 7.699903 6.593343 4.351998 2.523981 8.699765 2.496765 0.000000 2.863479 4.514899 9.339268 7.890923 2.580162 6.653007 8.117548 6.268204 8.621772 7.609334 5.012764 5.886171 9.141499 10.020613 3.913585 4.490658 10.469983 10.860093 2.190226 2.189232 3.463689 1.092213 2.735573 3.463938 3.990073 4.247920 5.087745 6.518256 9.037511 10.536872 4.074774 11.307555 11.937818 0.000000 5.941738 6.239175 6.367575 4.983817 2.123809 5.020252 6.295408 4.063261 6.316196 5.043664 2.758809 4.983928 7.579465 7.613299 2.665979 3.970787 8.685695 8.700515 2.191456 4.595795 4.829288 3.487196 1.110736 2.653501 4.070826 6.843872 2.349034 5.977443 7.858402 7.898667 4.412895 9.678871 9.701700 3.830676 0.000000 5.280442 4.670701 8.117849 6.864282 4.000751 7.392895 8.641780 6.375917 8.549338 7.195489 5.072705 7.316370 9.940117 9.778150 4.942803 6.199102 11.012092 10.940500 2.177631 3.878527 3.393009 3.464892 2.690119 1.096098 2.173668 5.691022 4.436992 8.272260 10.226216 9.929839 6.432616 12.018206 11.901778 4.357830 2.374930 0.000000 4.499662 2.829894 10.522486 9.289910 5.876268 9.730460 11.045562 8.775515 11.011682 9.649262 7.416555 9.487507 12.321086 12.259160 7.078934 8.232680 13.446442 13.418704 3.480241 3.454774 2.176474 3.990393 4.694013 2.201671 1.092371 4.224826 6.801022 10.373627 12.529797 12.404840 8.234067 14.437868 14.391655 5.082423 4.763907 2.530638 0.000000 2.120830 2.121540 13.629026 12.219900 7.182216 11.393998 12.865148 10.907162 13.295246 12.163301 9.562783 10.606803 13.899383 14.684359 8.590273 9.196927 15.234705 15.594230 5.342820 3.042863 3.037602 4.340837 6.718585 5.329613 4.343561 1.103387 9.378903 11.164879 13.757538 15.109998 8.646022 16.069833 16.665944 4.837846 7.499807 6.346943 4.807842 0.000000 2.120816 2.121652 13.251369 11.887871 7.196655 11.380642 12.821181 10.775686 13.136457 11.940745 9.416866 10.715549 13.919380 14.493697 8.587080 9.325656 15.207566 15.470401 5.351430 3.047731 3.042379 4.347467 6.728236 5.338336 4.350212 1.103281 9.116616 11.353757 13.862386 14.846447 8.892968 16.084013 16.519161 4.843565 7.511963 6.356704 4.813834 1.840913 0.000000 11.873797 12.148495 0.991940 1.930411 7.252143 5.443587 5.200636 4.360379 3.852165 3.078616 4.911552 6.750366 6.312307 3.934963 6.339982 7.116877 6.348912 5.318318 8.381702 10.623934 10.811787 9.492881 7.191056 8.627250 9.906066 12.792413 4.490404 7.629206 7.317645 3.241186 8.195085 7.377829 5.764566 9.538043 6.441017 7.956005 10.284698 13.631975 13.184665 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6612610 0.0639418 0.0591359</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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 17020 NPrTT= 88998 LenC2= 12663 LenP2D= 39791.</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= 288 RedAO= T EigKep= 1.36D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40.</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">-1141.95625034579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.99573631487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039485969085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.15823067990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162494365025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.77036209109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.387868588808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.22454432842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.454182237334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25411699804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029572669616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25848551909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004368521052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25898949146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000503972367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25902648052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036989059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25903537199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008891474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25898844838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046923613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25900790869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019460310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25899969609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008212600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25900854584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008849750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25900898799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25900899030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25900899036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.25900899040</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">-1142.25900899</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.137802692594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.591329315016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.347338240337e+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=      270918 IEndB=      270918 NGot=   402653184 MDV=   402482139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482139 LenY=   402398754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.49620744e-01 3.75894174e-01 -4.18394087e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503052 -0.005556344 0.014006056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013720588 0.004491566 -0.007497942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020664352 0.041015326 -0.008464906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039958877 -0.000265299 -0.000163913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015694621 -0.009043806 0.003653277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011188129 0.014598194 -0.003189117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015060031 0.012815039 -0.002468002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018243262 0.002014171 -0.001499262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016712267 0.002087439 -0.000632077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004871613 -0.032519716 0.007454885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010410042 0.002046135 -0.001792072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004954117 -0.010871417 0.001115160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005995166 -0.008470396 0.001931580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014963955 0.010091162 -0.002197625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019974762 0.009491501 0.001270914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296063 -0.011806501 0.004343856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002937546 -0.014637079 0.003148367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008726623 0.011364622 -0.002376325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019579475 -0.000494522 0.000719089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001347709 0.005515397 -0.013976562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009836223 -0.005487946 0.010900330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003945125 -0.003285299 0.005631537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020357773 0.005290966 -0.001177019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003478821 0.005582925 -0.010577092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001903104 0.002842620 -0.008270026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006074091 -0.001031357 0.004317356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002104261 0.003021070 -0.000072621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001343401 -0.004260994 0.000750652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000884333 -0.005469387 0.001163708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268853 0.000470503 -0.000116588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003163305 0.000273772 0.000625611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003585248 -0.002300327 0.000517151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004462183 0.000531456 -0.000047737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001748950 0.000216839 -0.001060876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005509242 -0.001067881 -0.002060432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003540573 0.000643037 -0.002147676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831686 0.001370107 -0.002830627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006461641 0.000070784 0.004063154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006671184 -0.001676263 0.003374591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011358728 -0.017600099 0.003631223</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041015326</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009718131</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">-1142.27131195496</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27155801574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246060776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27152829243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029723305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27155764396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029351525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27156276457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005120614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27162105210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058287533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164374367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022691569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164124876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002494913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164385822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002609458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164397318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164397422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164397425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164397432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</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">-1142.27164397</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">1.136846431601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.558831001992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.331630964617e+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=      270918 IEndB=      270918 NGot=   402653184 MDV=   402482139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482139 LenY=   402398754</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="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-18.823120 -18.818171 -18.813357 -14.059790 -14.000751 -10.026100 -9.982859 -9.979217 -9.952475 -9.947824 -9.942299 -9.926578 -9.925497 -9.922373 -9.920510 -9.920442 -9.919388 -9.918060 -9.917089 -9.914332 -9.912186 -9.912123 -9.911395 -9.910425 -9.909791 -9.907881 -1.038665 -0.992557 -0.955558 -0.858581 -0.829786 -0.797899 -0.783733 -0.769298 -0.726295 -0.709190 -0.697917 -0.688201 -0.679955 -0.657970 -0.634104 -0.605260 -0.593343 -0.575398 -0.566867 -0.540947 -0.536893 -0.523443 -0.503730 -0.481053 -0.480877 -0.473058 -0.469925 -0.458698 -0.449146 -0.444737 -0.430343 -0.412510 -0.406390 -0.400133 -0.395804 -0.391150 -0.387802 -0.383417 -0.379557 -0.372831 -0.370050 -0.369228 -0.354792 -0.342241 -0.339041 -0.334552 -0.327335 -0.326015 -0.325346 -0.318395 -0.313926 -0.304528 -0.301851 -0.284967 -0.266708 -0.252175 -0.237561 -0.231687 -0.228210 -0.217472 -0.207728 -0.197838 -0.182157 -0.103163 -0.091039 -0.054733 -0.043401 -0.033792 -0.007901 0.010771 0.011232 0.017646 0.028237 0.043521 0.063855 0.065876 0.094246 0.097357 0.100842 0.103825 0.106749 0.114550 0.121296 0.125812 0.129721 0.132159 0.140648 0.145821 0.150216 0.153788 0.170302 0.171307 0.174884 0.181815 0.190414 0.196702 0.200721 0.204671 0.215776 0.220589 0.225570 0.229099 0.233846 0.237397 0.243291 0.254875 0.258976 0.263676 0.270278 0.273531 0.277947 0.281184 0.286290 0.295461 0.298861 0.303302 0.305656 0.310740 0.317743 0.319041 0.328187 0.330607 0.334581 0.344053 0.346570 0.351969 0.354546 0.357483 0.364371 0.365713 0.371091 0.373144 0.375843 0.380544 0.384280 0.387419 0.392205 0.396873 0.401403 0.404823 0.409234 0.410088 0.412268 0.425406 0.428998 0.429919 0.432682 0.437487 0.440406 0.444047 0.453832 0.461614 0.470306 0.470857 0.479195 0.491226 0.508937 0.516228 0.521763 0.531020 0.540547 0.550775 0.557999 0.564554 0.574084 0.584610 0.592399 0.596280 0.602265 0.604944 0.611553 0.615041 0.637808 0.640219 0.645292 0.656488 0.661516 0.670716 0.691250 0.693101 0.703273 0.720140 0.735304 0.745944 0.764519 0.774538 0.780826 0.802836 0.812086 0.818224 0.821370 0.826555 0.854650 0.858881 0.901045 0.914793 0.923828 0.930481 0.936490 0.946709 0.951678 0.961100 0.971469 0.985350 0.994983 1.003938 1.026823 1.032162 1.033116 1.061209 1.067301 1.074370 1.085094 1.106449 1.137779 1.148128 1.161619 1.167800 1.178548 1.181927 1.199916 1.209670 1.231224 1.251608 1.293353 1.304542 1.361780 1.384979 1.412479 1.419838 1.454221 1.484766 1.531688 1.597575 1.731966 1.743926 22.242692 22.303921 22.445253 22.449944 22.500192 22.522090 22.551590 22.576718 22.580418 22.597417 22.614644 22.639311 22.663085 22.679529 22.700107 22.720445 22.734008 22.743729 22.765062 22.790092 22.813155 31.494322 31.566190 41.429785 41.518524 41.532698</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">29.116313 29.116339 29.118191 22.047512 22.045329 15.959615 15.954057 15.953715 15.951856 15.954320 15.955823 15.954563 15.954891 15.955314 15.952174 15.951878 15.952431 15.953683 15.951876 15.955982 15.954401 15.954550 15.953167 15.954353 15.955929 15.954582 2.310253 2.505057 2.816869 1.890150 1.735526 1.582679 1.904722 1.558419 1.638563 1.699074 1.697464 1.688425 1.640561 1.722308 1.756368 1.595916 1.782137 1.610410 1.750556 1.564054 1.668373 1.520984 1.525309 1.582025 1.441415 1.549976 1.192691 1.431491 1.585487 1.504192 1.519417 1.642789 1.261233 1.377519 1.522496 1.439013 1.383157 1.165623 1.624302 1.566305 1.493481 1.315995 1.473717 1.464279 1.581401 1.339736 1.465157 2.466677 1.942129 1.704125 1.177940 1.471934 1.495606 1.333940 1.486449 1.319621 2.130690 1.162310 1.398920 1.626572 1.724278 1.839538 1.572570 1.686056 1.625931 1.471650 1.567707 1.483218 1.658105 1.854416 2.344934 2.148443 1.777872 2.418709 1.888160 2.099007 1.254799 1.278601 1.782756 1.336721 1.323018 1.822218 1.502305 1.220746 1.252623 1.846806 1.341686 1.658041 1.317999 1.281369 1.360363 1.665870 1.310368 1.677202 1.567449 1.771400 1.494650 1.909191 1.282611 1.606788 1.025207 1.542459 1.703134 1.649373 1.411115 1.522317 1.270370 1.553215 1.604033 1.737777 1.583086 1.607901 1.373891 1.461810 1.312674 1.376634 1.603677 1.429018 1.646069 1.655333 1.569625 1.477893 1.459067 1.489647 1.793459 1.797719 2.014562 1.889301 1.816148 1.978938 1.721948 1.877771 1.891911 1.782691 2.090157 1.777576 1.639740 1.706572 1.971081 1.570959 2.067437 2.102100 2.259775 1.997795 2.097493 1.990770 1.762949 2.050872 1.710514 2.132181 1.996348 2.253905 1.654259 1.887750 2.082515 1.542293 1.911194 1.885188 1.685748 1.984855 1.984598 1.929450 2.097400 2.321412 2.058140 2.052690 2.606756 2.185024 2.809862 3.024296 2.224288 2.839066 2.829929 2.920738 2.732262 2.774183 2.555999 2.410545 2.271395 2.479489 2.223208 2.362757 2.345746 2.641111 2.257744 2.561830 2.381215 2.713687 2.437082 2.504560 2.597013 2.624515 3.071831 2.435576 2.399771 2.886392 2.871447 2.879682 2.812475 2.617277 2.807172 2.690477 2.830553 2.897752 2.862386 2.976023 2.819089 2.957741 2.900035 2.814575 2.703243 2.857479 2.797037 2.942436 2.662512 2.808548 3.008025 2.713218 2.895164 2.877283 2.719322 2.794281 3.074746 2.797746 2.845994 2.801982 2.813399 2.901822 3.140471 3.231504 3.707581 2.953773 4.027345 4.526688 5.380700 5.479414 57.412671 57.410111 57.394607 57.407329 57.409474 57.413435 57.405601 57.407947 57.402293 57.402406 57.409635 57.415730 57.392867 57.401273 57.400233 57.394014 57.393586 57.402131 57.382399 57.383323 57.382006 80.062881 80.067412 105.852272 105.844657 105.839170</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.136846431601D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3420.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 15:48:17 2018</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.247756 -0.241537 -0.388722 0.004064 -0.088931 0.248704 0.243809 0.268221 0.258194 -0.364242 -0.581626 -0.402328 -0.424008 -0.429565 0.284930 -0.407660 -0.234153 -0.245260 0.497026 0.206444 0.171277 -0.492269 -0.399405 -0.384716 -0.343865 -0.219443 0.292090 0.252701 0.253244 0.295651 0.257258 0.230711 0.234529 0.299855 0.232715 0.236134 0.257683 0.241919 0.241936 0.386394</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-10.02610 -9.98286 -9.97922 -9.95247 -9.94782 -9.94230 -9.92658 -9.92550 -9.92237 -9.92051 -9.92044 -9.91939 -9.91806 -9.91709 -9.91433 -9.91219 -9.91212 -9.91140 -9.91043 -9.90979 -9.90788 -1.03866 -0.99256 -0.95556 -0.85858 -0.82979 -0.79790 -0.78373 -0.76930 -0.72630 -0.70919 -0.69792 -0.68820 -0.67995 -0.65797 -0.63410 -0.60526 -0.59334 -0.57540 -0.56687 -0.54095 -0.53689 -0.52344 -0.50373 -0.48105 -0.48088 -0.47306 -0.46992 -0.45870 -0.44915 -0.44474 -0.43034 -0.41251 -0.40639 -0.40013 -0.39580 -0.39115 -0.38780 -0.38342 -0.37956 -0.37283 -0.37005 -0.36923 -0.35479 -0.34224 -0.33904 -0.33455 -0.32733 -0.32602 -0.32535 -0.31839 -0.31393 -0.30453 -0.30185 -0.28497 -0.26671 -0.25217 -0.23756 -0.23169 -0.22821 -0.21747 -0.20773 -0.19784 -0.18216</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.263613 -0.256714 -0.407149 -0.029448 -0.077431 0.219589 0.240531 0.239500 0.261796 -0.308867 -0.553187 -0.387331 -0.416096 -0.409337 0.251153 -0.385320 -0.228596 -0.239959 0.497859 0.218764 0.173441 -0.495308 -0.390291 -0.377635 -0.336342 -0.203143 0.284449 0.248380 0.248840 0.298042 0.255331 0.228652 0.231205 0.298573 0.223154 0.234432 0.254361 0.240607 0.240997 0.376111</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dictRef="x:d"
                            size="3">3.53043621e-01 2.94238137e-01 -3.60454201e-01</array>
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8973 0.7479 -0.9162</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4846</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0705 1.7242 -8.8919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.6632 -0.9656 -17.6977 1.0705 1.7242 -8.8919</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.7146 49.8073 11.4703 -61.7488 -30.8322 62.9581 27.3408 23.7708 -5.3358 21.6379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16711.1641 -1255.0972 -636.2273 -301.0682 537.6163 -216.4550 174.4025 -62.1116 303.1526 -3357.9547 -3496.0619 -334.6346 -36.8160 -7.9817 14.1664</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">-1142.271644</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.567E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.192E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.8756692,-0.7178713,-13.1577978,0.7958578,1.2819322,-6.6109067</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H14N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3530436 0.2942381 -0.3604542</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="6.50808451"
                        y3="-0.88094864"
                        z3="1.39160643">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000041091 0.000117574 -0.000088700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000152326 0.000031807 -0.000012881</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000217768 -0.000099649 -0.000084774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023830 0.000072747 -0.000008199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000058409 0.000029294 -0.000015126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024028 -0.000079744 -0.000004115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000036979 -0.000103816 0.000025945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000057566 0.000170120 -0.000042688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000034994 -0.000015280 0.000052440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000054458 -0.000027678 -0.000008034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000056213 -0.000002252 0.000011712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000094696 0.000127914 -0.000044619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000141539 0.000059470 -0.000009681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000059943 0.000020392 0.000035692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000059861 0.000034839 -0.000011366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000066558 -0.000073292 0.000020602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000041600 0.000081507 -0.000074588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000047101 -0.000147877 0.000136639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000230228 0.000072806 -0.000103281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008848 0.000046234 0.000008523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000071831 -0.000063081 0.000139689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000139825 -0.000051006 0.000031988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000062959 -0.000031359 0.000045598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014247 -0.000066062 0.000070124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000047771 0.000031304 -0.000026801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009312 -0.000034934 0.000007938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000016965 -0.000040769 0.000013497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000026938 -0.000001162 0.000003661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000021254 0.000005180 -0.000005387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002161 -0.000035559 0.000010330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000014208 0.000023556 -0.000004661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004883 -0.000019552 -0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000066457 0.000030452 -0.000052357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002854 0.000020158 -0.000019218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004399 0.000019685 -0.000031760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000042117 0.000001152 0.000007144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000044216 -0.000021536 -0.000006081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000112764 -0.000157365 0.000043833</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="7.61488745"
                        y3="0.48467526"
                        z3="-0.24657617"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.32527778"
                        y3="3.16545532"
                        z3="-1.04755792"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.12169668"
                        y3="2.38085993"
                        z3="-0.79420904"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.30811218"
                        y3="-0.69727099"
                        z3="0.25027676"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.92863556"
                        y3="-1.05310374"
                        z3="0.29831348"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.39561795"
                        y3="-0.89836548"
                        z3="0.24011968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32901498"
                        y3="0.18489631"
                        z3="-0.09598911"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.70329768"
                        y3="0.43806739"
                        z3="-0.18891957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.41980212"
                        y3="1.15120949"
                        z3="-0.40661988"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93792923"
                        y3="0.34939666"
                        z3="-0.13564263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.11073973"
                        y3="-2.13803022"
                        z3="0.67445912"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.42895614"
                        y3="-1.81016375"
                        z3="0.52503329"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.04136105"
                        y3="0.85811799"
                        z3="-0.33374714"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.10768171"
                        y3="-0.75588821"
                        z3="0.22785635"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.70924958"
                        y3="-1.97867591"
                        z3="0.65031694"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.77329864"
                        y3="-1.3845774"
                        z3="0.37932984"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.07586178"
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                        z3="-0.04469372"/>
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                        id="a19"
                        x3="3.44369718"
                        y3="0.17785033"
                        z3="-0.52651555"/>
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                        id="a20"
                        x3="5.56299496"
                        y3="-0.32328856"
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                        id="a21"
                        x3="6.22150239"
                        y3="0.48078814"
                        z3="-0.46979702"/>
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                        id="a22"
                        x3="4.1853659"
                        y3="-0.49695937"
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                        id="a23"
                        x3="1.98290417"
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                        z3="-0.59533499"/>
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                        id="a24"
                        x3="4.11323969"
                        y3="0.98313561"
                        z3="-1.49021059"/>
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                        id="a25"
                        x3="5.52156685"
                        y3="1.14993148"
                        z3="-1.47746756"/>
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                        id="a26"
                        x3="7.83433371"
                        y3="-0.38767882"
                        z3="0.94329758"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.50215091"
                        y3="1.31625891"
                        z3="-0.40658586"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.54750923"
                        y3="-3.09058893"
                        z3="0.99292485"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.20587555"
                        y3="-2.83122397"
                        z3="0.85288771"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.26808337"
                        y3="1.87463763"
                        z3="-0.65962349"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0425769"
                        y3="-2.79292841"
                        z3="0.95063143"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.58951986"
                        y3="-2.0824807"
                        z3="0.59716891"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.12209112"
                        y3="0.23970524"
                        z3="-0.1495939"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.65840408"
                        y3="-1.1112989"
                        z3="1.23106418"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.48888829"
                        y3="0.59648974"
                        z3="-1.42425815"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.52363485"
                        y3="1.48795863"
                        z3="-2.26412914"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.03831708"
                        y3="1.76750347"
                        z3="-2.21560555"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.45849595"
                        y3="-1.24665606"
                        z3="0.64322593"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.28774952"
                        y3="0.2162933"
                        z3="1.74757446"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.95115121"
                        y3="4.04342808"
                        z3="-1.31800007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2362999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H14N2O3/c24-23-21-17-4-2-1-3-15(17)16-7-6-14(10-18(16)21)22-11-13-5-8-19-20(9-13)26-12-25-19/h1-11,24H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,24,16,12,25,22,11,23,26,19,15,7,6,9,8,21,20,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:40OOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s4s8s9;s8;s6;s7;s9;s5s11;s12s15;s13;s14s17;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1s2;s11;s12;s13;s14;s16;s17;s18;s22;s23;s24;s25;s26;s26;s3;/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">000274949</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H14N2O3)]</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="6.50809"
                        y3="-0.88095"
                        z3="1.39161"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.61489"
                        y3="0.48468"
                        z3="-0.24658"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.32528"
                        y3="3.16546"
                        z3="-1.04756"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.1217"
                        y3="2.38086"
                        z3="-0.79421"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.30811"
                        y3="-0.69727"
                        z3="0.25028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.92864"
                        y3="-1.0531"
                        z3="0.29831"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.39562"
                        y3="-0.89837"
                        z3="0.24012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32902"
                        y3="0.1849"
                        z3="-0.09599"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.7033"
                        y3="0.43807"
                        z3="-0.18892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.4198"
                        y3="1.15121"
                        z3="-0.40662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.93793"
                        y3="0.3494"
                        z3="-0.13564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.11074"
                        y3="-2.13803"
                        z3="0.67446"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.42896"
                        y3="-1.81016"
                        z3="0.52503"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.04136"
                        y3="0.85812"
                        z3="-0.33375"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.10768"
                        y3="-0.75589"
                        z3="0.22786"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.70925"
                        y3="-1.97868"
                        z3="0.65032"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.7733"
                        y3="-1.38458"
                        z3="0.37933"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-7.07586"
                        y3="-0.06746"
                        z3="-0.04469"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.4437"
                        y3="0.17785"
                        z3="-0.52652"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.56299"
                        y3="-0.32329"
                        z3="0.49329"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.2215"
                        y3="0.48079"
                        z3="-0.4698"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.18537"
                        y3="-0.49696"
                        z3="0.4977"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.9829"
                        y3="0.04643"
                        z3="-0.59534"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.11324"
                        y3="0.98314"
                        z3="-1.49021"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.52157"
                        y3="1.14993"
                        z3="-1.47747"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.83433"
                        y3="-0.38768"
                        z3="0.9433"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.50215"
                        y3="1.31626"
                        z3="-0.40659"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.54751"
                        y3="-3.09059"
                        z3="0.99293"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.20588"
                        y3="-2.83122"
                        z3="0.85289"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.26808"
                        y3="1.87464"
                        z3="-0.65962"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.04258"
                        y3="-2.79293"
                        z3="0.95063"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.58952"
                        y3="-2.08248"
                        z3="0.59717"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-8.12209"
                        y3="0.23971"
                        z3="-0.14959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6584"
                        y3="-1.1113"
                        z3="1.23106"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.48889"
                        y3="0.59649"
                        z3="-1.42426"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.52364"
                        y3="1.48796"
                        z3="-2.26413"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.03832"
                        y3="1.7675"
                        z3="-2.21561"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.4585"
                        y3="-1.24666"
                        z3="0.64323"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.28775"
                        y3="0.21629"
                        z3="1.74757"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.95115"
                        y3="4.04343"
                        z3="-1.3180"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
               </bondArray>
               <formula concise="C21H14N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2362999999998</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/C21H14N2O3/c24-23-21-17-4-2-1-3-15(17)16-7-6-14(10-18(16)21)22-11-13-5-8-19-20(9-13)26-12-25-19/h1-11,24H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,24,16,12,25,22,11,23,26,19,15,7,6,9,8,21,20,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:40OOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s4s8s9;s8;s6;s7;s9;s5s11;s12s15;s13;s14s17;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1s2;s11;s12;s13;s14;s16;s17;s18;s22;s23;s24;s25;s26;s26;s3;/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-1775.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=000274949-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">000274949</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000257 0.000073 0.134715 0.026947</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.341969e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1948.0819581976</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="6.508085"
                                 y3="-0.880949"
                                 z3="1.391606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.614887"
                                 y3="0.484675"
                                 z3="-0.246576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.325278"
                                 y3="3.165455"
                                 z3="-1.047558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.121697"
                                 y3="2.38086"
                                 z3="-0.794209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.308112"
                                 y3="-0.697271"
                                 z3="0.250277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.928636"
                                 y3="-1.053104"
                                 z3="0.298313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.395618"
                                 y3="-0.898365"
                                 z3="0.24012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.329015"
                                 y3="0.184896"
                                 z3="-0.095989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.703298"
                                 y3="0.438067"
                                 z3="-0.18892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.419802"
                                 y3="1.151209"
                                 z3="-0.40662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.937929"
                                 y3="0.349397"
                                 z3="-0.135643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.11074"
                                 y3="-2.13803"
                                 z3="0.674459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.428956"
                                 y3="-1.810164"
                                 z3="0.525033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.041361"
                                 y3="0.858118"
                                 z3="-0.333747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.107682"
                                 y3="-0.755888"
                                 z3="0.227856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.70925"
                                 y3="-1.978676"
                                 z3="0.650317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.773299"
                                 y3="-1.384577"
                                 z3="0.37933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.075862"
                                 y3="-0.067457"
                                 z3="-0.044694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.443697"
                                 y3="0.17785"
                                 z3="-0.526516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.562995"
                                 y3="-0.323289"
                                 z3="0.493292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.221502"
                                 y3="0.480788"
                                 z3="-0.469797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.185366"
                                 y3="-0.496959"
                                 z3="0.497698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.982904"
                                 y3="0.046426"
                                 z3="-0.595335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.11324"
                                 y3="0.983136"
                                 z3="-1.490211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.521567"
                                 y3="1.149931"
                                 z3="-1.477468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.834334"
                                 y3="-0.387679"
                                 z3="0.943298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.502151"
                                 y3="1.316259"
                                 z3="-0.406586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.547509"
                                 y3="-3.090589"
                                 z3="0.992925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.205876"
                                 y3="-2.831224"
                                 z3="0.852888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.268083"
                                 y3="1.874638"
                                 z3="-0.659623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.042577"
                                 y3="-2.792928"
                                 z3="0.950631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.58952"
                                 y3="-2.082481"
                                 z3="0.597169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-8.122091"
                                 y3="0.239705"
                                 z3="-0.149594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.658404"
                                 y3="-1.111299"
                                 z3="1.231064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.488888"
                                 y3="0.59649"
                                 z3="-1.424258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.523635"
                                 y3="1.487959"
                                 z3="-2.264129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.038317"
                                 y3="1.767503"
                                 z3="-2.215606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.458496"
                                 y3="-1.246656"
                                 z3="0.643226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.28775"
                                 y3="0.216293"
                                 z3="1.747574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.951151"
                                 y3="4.043428"
                                 z3="-1.3180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H14N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2362999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H14N2O3/c24-23-21-17-4-2-1-3-15(17)16-7-6-14(10-18(16)21)22-11-13-5-8-19-20(9-13)26-12-25-19/h1-11,24H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,24,16,12,25,22,11,23,26,19,15,7,6,9,8,21,20,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:40OOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s4s8s9;s8;s6;s7;s9;s5s11;s12s15;s13;s14s17;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1s2;s11;s12;s13;s14;s16;s17;s18;s22;s23;s24;s25;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.402827 0.000000 11.818827 12.263592 0.000000 10.399514 10.916485 1.458898 0.000000 5.326921 6.435780 6.952705 5.494456 0.000000 9.501401 10.668999 4.643083 3.608737 4.251936 0.000000 10.964350 12.099665 4.263531 3.666883 5.707283 1.476268 0.000000 9.024594 9.949559 3.711372 2.436825 3.758565 1.430966 2.357387 0.000000 11.398815 12.318408 2.884234 2.577262 6.133428 2.368631 1.436939 2.389550 0.000000 10.292047 11.055960 2.299538 1.323304 5.118746 2.365834 2.360348 1.489990 1.484361 0.000000 7.699959 8.554605 4.498434 3.054406 2.507817 2.473508 3.695094 1.401340 3.766790 2.622217 0.000000 8.739491 10.115073 5.999706 4.857920 3.734202 1.409789 2.635543 2.457075 3.755404 3.701549 2.866888 0.000000 12.004472 13.266631 5.333660 4.962714 6.833894 2.622240 1.407246 3.738391 2.467965 3.697892 5.026880 3.337721 0.000000 12.786313 13.661631 2.962815 3.324937 7.534924 3.706929 2.474475 3.780380 1.409904 2.638898 5.132549 5.044122 2.869194 0.000000 6.718506 7.835953 5.898451 4.468567 1.417184 2.837443 4.290320 2.433982 4.766437 3.874238 1.429369 2.474270 5.432842 6.174865 0.000000 7.337877 8.727186 6.513104 5.187688 2.423176 2.430281 3.863242 2.803864 4.743141 4.273218 2.467783 1.410727 4.724375 6.119411 1.426733 0.000000 13.329423 14.522595 5.360187 5.374933 8.111612 3.859776 2.430874 4.737176 2.815998 4.277133 6.109289 4.732256 1.417608 2.464527 6.696913 6.099105 0.000000 13.683872 14.702507 4.361556 4.710780 8.412770 4.276522 2.820503 4.753827 2.430106 3.870777 6.152744 5.427420 2.464532 1.417897 7.007407 6.683528 1.416385 0.000000 3.767057 4.191818 8.339919 6.930318 2.435152 6.542340 7.949895 5.788748 8.158138 6.933211 4.402369 6.136563 9.153247 9.511375 3.748765 4.825195 10.375391 10.533444 0.000000 1.418149 2.326042 10.598278 9.186618 4.278194 8.525165 9.978416 7.930279 10.317066 9.147384 6.565827 7.887478 11.092105 11.693622 5.693345 6.488915 12.382385 12.652888 2.404698 0.000000 2.324065 1.411157 10.898432 9.539962 5.103698 9.309557 10.729831 8.563797 10.928494 9.664792 7.168429 8.808734 11.915172 12.269421 6.486498 7.439015 13.155434 13.315449 2.794850 1.416937 0.000000 2.518242 3.644059 9.393197 7.958897 2.894811 7.138493 8.594228 6.576819 8.964043 7.834081 5.231213 6.508864 9.703630 10.349564 4.309306 5.116253 10.995191 11.282461 1.433337 1.388540 2.457211 0.000000 5.028441 5.659764 7.051667 5.616590 1.312817 5.111829 6.502012 4.342944 6.709982 5.517734 2.972267 4.810628 7.722553 8.069455 2.385771 3.591710 8.925740 9.076201 1.468307 3.760166 4.262645 2.518100 0.000000 4.185088 3.749216 8.727373 7.401511 3.704296 7.545403 8.884523 6.639555 8.928707 7.612433 5.267902 7.291461 10.144813 10.221006 4.877719 6.050669 11.296813 11.330899 1.423194 2.782592 2.395489 2.479449 2.493303 0.000000 3.650928 2.517866 10.060195 8.757171 4.914312 8.911380 10.271133 8.029409 10.330294 9.005265 6.645783 8.584497 11.518946 11.623018 6.182938 7.289632 12.689963 12.736958 2.483303 2.460892 1.397520 2.898096 3.810252 1.418227 0.000000 1.484329 1.491630 12.823589 11.433213 6.570213 10.802792 12.260791 10.232381 12.615704 11.438795 8.869047 10.101510 13.345908 13.989917 7.982672 8.695397 14.652468 14.946324 4.664533 2.316383 2.313504 3.677699 6.065894 4.652702 3.684188 0.000000 7.563374 8.161093 4.294959 2.854058 2.786185 3.463899 4.525690 2.171148 4.297469 2.922316 1.094593 3.960850 5.908963 5.558601 2.202706 3.466487 6.873098 6.727504 4.108537 6.346959 6.775656 5.106692 2.797070 4.752583 6.120427 8.615252 0.000000 9.329804 10.844038 6.816313 5.784487 4.598403 2.186113 2.964468 3.458652 4.300651 4.551096 3.962060 1.095243 3.187656 5.436851 3.462501 2.175529 4.598291 5.542740 6.991848 8.584163 9.580702 7.232135 5.734813 8.193093 9.444302 10.728040 5.055930 0.000000 11.887417 13.288189 6.351953 5.850004 6.881056 2.941953 2.183563 4.274772 3.467883 4.542708 5.413771 3.176826 1.095362 3.964515 5.539789 4.581214 2.184916 3.455562 9.261339 11.062894 11.970960 9.683511 7.877612 10.338538 11.677251 13.267485 6.396321 2.674658 0.000000 13.229938 13.958491 2.364570 3.189689 8.052414 4.543261 3.464853 4.323097 2.175741 2.949587 5.568793 5.929990 3.960468 1.091289 6.757058 6.889455 3.457911 2.191433 9.859791 12.088610 12.568555 10.781394 8.451348 10.452584 11.840182 14.372390 5.798430 6.420831 5.055800 0.000000 6.838223 8.415031 7.605039 6.268455 2.589717 3.432469 4.800329 3.897518 5.784481 5.366935 3.443233 2.186884 5.491815 7.138990 2.162446 1.094371 6.900178 7.608282 4.812649 6.142533 7.209266 4.832404 3.815038 6.122678 7.238888 8.235958 4.351858 2.522910 5.164366 7.945817 0.000000 14.171001 15.442674 6.395407 6.466745 9.011492 4.782549 3.425000 5.770128 3.911697 5.371303 7.120022 5.479607 2.178852 3.451163 7.607506 6.881258 1.095783 2.176271 11.318288 13.270049 14.087338 11.881570 9.878543 12.276390 13.662108 15.520549 7.923999 5.157013 2.511527 4.357122 7.588545 0.000000 14.753752 15.739183 4.876694 5.477592 9.485070 5.370656 3.915824 5.793583 3.424769 4.796710 7.185013 6.516827 3.451096 2.178482 8.084827 7.778900 2.176532 1.095421 11.572094 13.711741 14.349192 12.346463 10.116668 12.330988 13.738310 16.006109 7.699903 6.593343 4.351998 2.523981 8.699765 2.496765 0.000000 2.863480 4.514899 9.339268 7.890924 2.580162 6.653007 8.117548 6.268204 8.621772 7.609333 5.012763 5.886171 9.141499 10.020613 3.913585 4.490658 10.469984 10.860094 2.190226 2.189231 3.463689 1.092213 2.735573 3.463939 3.990073 4.247920 5.087745 6.518256 9.037512 10.536872 4.074774 11.307556 11.937818 0.000000 5.941738 6.239175 6.367575 4.983817 2.123809 5.020252 6.295408 4.063261 6.316195 5.043663 2.758808 4.983928 7.579465 7.613298 2.665979 3.970787 8.685695 8.700515 2.191456 4.595796 4.829288 3.487196 1.110736 2.653501 4.070826 6.843873 2.349034 5.977443 7.858402 7.898666 4.412894 9.678871 9.701700 3.830676 0.000000 5.280442 4.670700 8.117849 6.864283 4.000751 7.392896 8.641781 6.375917 8.549339 7.195489 5.072704 7.316371 9.940117 9.778150 4.942803 6.199102 11.012093 10.940500 2.177631 3.878528 3.393009 3.464892 2.690119 1.096097 2.173668 5.691022 4.436992 8.272260 10.226216 9.929839 6.432616 12.018206 11.901778 4.357830 2.374931 0.000000 4.499662 2.829894 10.522486 9.289910 5.876268 9.730460 11.045562 8.775515 11.011682 9.649262 7.416554 9.487507 12.321086 12.259160 7.078934 8.232681 13.446442 13.418704 3.480241 3.454775 2.176475 3.990393 4.694013 2.201670 1.092371 4.224827 6.801022 10.373627 12.529797 12.404839 8.234067 14.437868 14.391655 5.082423 4.763907 2.530637 0.000000 2.120829 2.121540 13.629026 12.219900 7.182216 11.393999 12.865149 10.907162 13.295247 12.163301 9.562783 10.606803 13.899383 14.684359 8.590273 9.196927 15.234705 15.594230 5.342820 3.042863 3.037602 4.340837 6.718585 5.329613 4.343561 1.103387 9.378904 11.164879 13.757539 15.109997 8.646022 16.069833 16.665944 4.837846 7.499808 6.346943 4.807842 0.000000 2.120816 2.121652 13.251370 11.887872 7.196655 11.380643 12.821182 10.775686 13.136458 11.940745 9.416867 10.715550 13.919381 14.493697 8.587081 9.325657 15.207566 15.470401 5.351431 3.047731 3.042379 4.347467 6.728236 5.338336 4.350212 1.103281 9.116616 11.353757 13.862387 14.846447 8.892968 16.084014 16.519161 4.843566 7.511963 6.356704 4.813834 1.840912 0.000000 11.873798 12.148494 0.991941 1.930410 7.252142 5.443587 5.200635 4.360379 3.852165 3.078616 4.911552 6.750365 6.312307 3.934963 6.339981 7.116876 6.348912 5.318318 8.381701 10.623934 10.811786 9.492881 7.191055 8.627250 9.906066 12.792413 4.490404 7.629206 7.317645 3.241186 8.195084 7.377829 5.764566 9.538043 6.441017 7.956005 10.284697 13.631975 13.184665 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H14N2O3</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="-6.44316"
                                 y3="-1.382888"
                                 z3="-0.863003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.531244"
                                 y3="0.566688"
                                 z3="0.025145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.420473"
                                 y3="3.259425"
                                 z3="-0.523789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.213199"
                                 y3="2.449839"
                                 z3="-0.399521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.231623"
                                 y3="-0.750063"
                                 z3="0.040053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.003876"
                                 y3="-1.115724"
                                 z3="0.116161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.471605"
                                 y3="-0.959577"
                                 z3="0.088664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.410158"
                                 y3="0.173775"
                                 z3="-0.063708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.785641"
                                 y3="0.428406"
                                 z3="-0.110528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.505499"
                                 y3="1.172522"
                                 z3="-0.214703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.019796"
                                 y3="0.347145"
                                 z3="-0.087989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.180568"
                                 y3="-2.251357"
                                 z3="0.257609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.500621"
                                 y3="-1.910331"
                                 z3="0.221083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.125738"
                                 y3="0.861834"
                                 z3="-0.17465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.184235"
                                 y3="-0.801224"
                                 z3="0.073821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.779638"
                                 y3="-2.089321"
                                 z3="0.2217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.847015"
                                 y3="-1.471575"
                                 z3="0.155283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.155853"
                                 y3="-0.103129"
                                 z3="-0.03996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.357903"
                                 y3="0.388497"
                                 z3="0.375587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.488177"
                                 y3="-0.494853"
                                 z3="-0.305734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.135677"
                                 y3="0.652452"
                                 z3="0.215941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.110928"
                                 y3="-0.66103"
                                 z3="-0.245622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.896689"
                                 y3="0.291782"
                                 z3="0.482473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.016431"
                                 y3="1.537218"
                                 z3="0.897374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.42456"
                                 y3="1.689909"
                                 z3="0.825086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.764051"
                                 y3="-0.73586"
                                 z3="-0.663426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.588251"
                                 y3="1.337908"
                                 z3="-0.262037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.612645"
                                 y3="-3.249972"
                                 z3="0.382646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.272684"
                                 y3="-2.970872"
                                 z3="0.373115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.35729"
                                 y3="1.917406"
                                 z3="-0.326514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.108724"
                                 y3="-2.949176"
                                 z3="0.312097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.659928"
                                 y3="-2.199338"
                                 z3="0.256638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="8.203556"
                                 y3="0.212985"
                                 z3="-0.088326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.592352"
                                 y3="-1.536671"
                                 z3="-0.642182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.393471"
                                 y3="1.145336"
                                 z3="0.984421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.418254"
                                 y3="2.325525"
                                 z3="1.36874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.932871"
                                 y3="2.57048"
                                 z3="1.224445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.386445"
                                 y3="-1.374462"
                                 z3="-0.013598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.224672"
                                 y3="-0.540336"
                                 z3="-1.6467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.050436"
                                 y3="4.169618"
                                 z3="-0.660053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                        </bondArray>
                        <formula concise="C21H14N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2362999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H14N2O3/c24-23-21-17-4-2-1-3-15(17)16-7-6-14(10-18(16)21)22-11-13-5-8-19-20(9-13)26-12-25-19/h1-11,24H,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,24,16,12,25,22,11,23,26,19,15,7,6,9,8,21,20,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:40OOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s4s8s9;s8;s6;s7;s9;s5s11;s12s15;s13;s14s17;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1s2;s11;s12;s13;s14;s16;s17;s18;s22;s23;s24;s25;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6612610 0.0639418 0.0591359</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= 17020 NPrTT= 88998 LenC2= 12663 LenP2D= 39791.</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= 288 RedAO= T EigKep= 1.36D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40.</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">-1141.98825543534</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.08205596347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093800528129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.14867006699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066614103524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1141.67251108708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.476158979914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.22804189124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.555530804156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.26516151022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037119618987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27083120481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005669694591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27150049882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000669294005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27154798474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047485918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27156874306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020758320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27162059365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051850591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164330841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022714766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27163651340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006795010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164372692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007213515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164406646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164406949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164406961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164406963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1142.27164406966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1142.27164407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.136846498654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.558831086406e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.331630985485e+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=      271390 IEndB=      271390 NGot=   402653184 MDV=   402481667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402481667 LenY=   402398282</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652492 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= 620000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.22D+03 2.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 3.47D+02 3.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.26D+00 1.96D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.20D-03 5.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.63D-07 6.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.75D-11 8.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 6.15D-15 7.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 612 with 123 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 334.97 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">622.780 -19.148 269.906 1.315 3.427 112.236</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1097.028 -79.738 679.535 -2.213 10.455 189.316</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">PT6148.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 16:14:28 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.82313 -18.81818 -18.81336 -14.05979 -14.00075 -10.02610 -9.98286 -9.97921 -9.95247 -9.94783 -9.94229 -9.92658 -9.92549 -9.92237 -9.92051 -9.92043 -9.91939 -9.91806 -9.91709 -9.91433 -9.91219 -9.91212 -9.91139 -9.91043 -9.90979 -9.90788 -1.03867 -0.99256 -0.95556 -0.85858 -0.82979 -0.79790 -0.78373 -0.76930 -0.72630 -0.70919 -0.69792 -0.68820 -0.67995 -0.65797 -0.63410 -0.60526 -0.59334 -0.57540 -0.56687 -0.54095 -0.53689 -0.52344 -0.50373 -0.48105 -0.48088 -0.47306 -0.46993 -0.45870 -0.44915 -0.44474 -0.43034 -0.41251 -0.40639 -0.40013 -0.39580 -0.39115 -0.38780 -0.38341 -0.37956 -0.37283 -0.37005 -0.36923 -0.35479 -0.34224 -0.33904 -0.33455 -0.32733 -0.32602 -0.32535 -0.31840 -0.31393 -0.30453 -0.30185 -0.28497 -0.26671 -0.25218 -0.23756 -0.23169 -0.22821 -0.21747 -0.20773 -0.19784 -0.18216</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.10316 -0.09104 -0.05473 -0.04340 -0.03379 -0.00790 0.01077 0.01123 0.01764 0.02824 0.04349 0.06386 0.06587 0.09422 0.09736 0.10084 0.10382 0.10676 0.11455 0.12130 0.12581 0.12972 0.13216 0.14065 0.14582 0.15022 0.15379 0.17030 0.17130 0.17487 0.18182 0.19042 0.19670 0.20072 0.20467 0.21577 0.22059 0.22536 0.22909 0.23384 0.23738 0.24329 0.25486 0.25896 0.26370 0.27027 0.27356 0.27795 0.28118 0.28631 0.29544 0.29884 0.30332 0.30566 0.31073 0.31778 0.31904 0.32817 0.33062 0.33459 0.34404 0.34653 0.35198 0.35453 0.35748 0.36435 0.36572 0.37109 0.37314 0.37585 0.38053 0.38427 0.38744 0.39224 0.39692 0.40141 0.40483 0.40924 0.41009 0.41226 0.42543 0.42901 0.42994 0.43268 0.43747 0.44041 0.44404 0.45386 0.46163 0.47035 0.47088 0.47921 0.49124 0.50893 0.51622 0.52176 0.53101 0.54054 0.55077 0.55798 0.56456 0.57407 0.58465 0.59239 0.59623 0.60227 0.60494 0.61157 0.61506 0.63781 0.64022 0.64532 0.65650 0.66151 0.67071 0.69126 0.69311 0.70331 0.72015 0.73531 0.74593 0.76451 0.77453 0.78083 0.80281 0.81210 0.81822 0.82138 0.82656 0.85464 0.85887 0.90105 0.91480 0.92385 0.93048 0.93648 0.94668 0.95168 0.96110 0.97150 0.98533 0.99496 1.00398 1.02683 1.03215 1.03315 1.06118 1.06729 1.07437 1.08505 1.10642 1.13779 1.14810 1.16159 1.16780 1.17863 1.18197 1.19991 1.20964 1.23114 1.25160 1.29333 1.30456 1.36176 1.38501 1.41251 1.41986 1.45422 1.48477 1.53167 1.59757 1.73194 1.74396 22.24269 22.30392 22.44525 22.44995 22.50019 22.52209 22.55159 22.57672 22.58042 22.59742 22.61465 22.63931 22.66308 22.67953 22.70011 22.72045 22.73401 22.74373 22.76506 22.79009 22.81316 31.49432 31.56619 41.42979 41.51851 41.53269</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.263540 -0.256601 -0.407129 -0.029464 -0.077415 0.219524 0.240513 0.239528 0.261904 -0.308978 -0.553179 -0.387321 -0.416004 -0.409298 0.251278 -0.385383 -0.228592 -0.240001 0.497892 0.218885 0.173334 -0.495353 -0.390378 -0.377614 -0.336429 -0.203336 0.284448 0.248395 0.248792 0.298019 0.255353 0.228649 0.231230 0.298555 0.223134 0.234420 0.254371 0.240655 0.241027 0.376109</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.263540 -0.256601 -0.031020 -0.029464 -0.077415 0.219524 0.240513 0.239528 0.261904 -0.308978 -0.268730 -0.138926 -0.167211 -0.111279 0.251278 -0.130030 0.000057 -0.008771 0.497892 0.218885 0.173334 -0.196799 -0.167244 -0.143193 -0.082058 0.278346</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.48797588e-01 4.24017632e-01 1.99007471e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.22780298e+02 -1.91480686e+01 2.69906098e+02 1.31526204e+00 3.42655525e+00 1.12236101e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.8965 -3.4934 -0.0011 -0.0007 -0.0005 2.6840 14.7009 19.9042 26.0605</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">14.1658 19.8693 26.0474 34.8495 70.9500 99.4048 106.2956 126.1404 142.5945 168.7770 185.7835 209.6999 215.1541 230.9879 268.5796 295.5479 346.8842 362.3542 368.7381 395.5449 397.8024 401.6525 432.1527 455.4621 457.1761 475.8786 511.7204 520.6672 527.9658 562.5921 589.7245 595.4826 616.4742 626.6263 665.4522 679.1521 682.5105 721.0696 725.1343 743.9922 753.9918 766.4012 788.3336 792.0508 805.3237 812.5816 831.9635 841.5485 852.3675 897.2921 906.5138 910.9936 911.8808 932.3363 935.3562 964.9154 967.8648 975.6413 978.8434 981.7944 994.0863 1000.0474 1033.1592 1058.1371 1066.6732 1073.4874 1111.4675 1120.5911 1126.0927 1139.3259 1165.7492 1174.4261 1191.8813 1217.6998 1236.0705 1257.1078 1263.6075 1280.2213 1297.9333 1317.9843 1348.0211 1363.1259 1369.5959 1393.8949 1404.9510 1442.4130 1447.7078 1450.1215 1459.9286 1476.9321 1480.8599 1487.3628 1572.6845 1578.4014 1586.0759 1597.7513 1607.8576 1615.3041 1622.8461 1627.2042 2953.4384 3017.4388 3096.6978 3128.2136 3137.1231 3137.9601 3142.6925 3151.7854 3160.2521 3166.4568 3184.1480 3187.3695 3195.7768 3557.8043</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">2.5781 5.0155 5.9924 6.3529 6.2469 7.3729 5.0783 5.2970 4.8580 6.6165 5.9790 6.0900 3.7920 6.6082 6.7565 6.4743 4.4012 8.1845 4.8497 6.4663 3.4366 4.2700 2.9808 1.9251 2.5943 4.8009 3.2523 4.5355 6.3075 5.4197 5.2727 4.2632 4.2345 6.6862 7.3075 5.7138 5.4308 5.6995 4.4062 6.0312 1.5535 6.6792 4.8567 3.5011 2.4679 1.3611 6.4889 10.4102 1.6033 1.5435 1.5604 1.8784 3.8112 1.3565 3.4654 1.4347 1.4227 1.9213 3.8555 3.7040 1.3427 3.9587 1.9615 3.7181 1.4543 2.7370 1.6653 1.0369 1.5716 1.5451 1.6726 1.3155 1.9016 2.5106 2.2593 1.3663 3.2817 1.5603 1.4811 1.6172 2.6701 2.0548 1.9136 3.9707 2.9078 2.4454 3.6243 3.7035 4.0132 3.7339 3.6383 1.2155 7.3331 7.2105 7.3514 7.3411 7.4763 7.3897 8.1913 7.5527 1.0862 1.0534 1.1190 1.0858 1.0891 1.0900 1.0916 1.0919 1.0980 1.0958 1.0950 1.0939 1.0953 1.0675</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0003 0.0012 0.0024 0.0045 0.0185 0.0429 0.0338 0.0497 0.0582 0.1110 0.1216 0.1578 0.1034 0.2077 0.2872 0.3332 0.3120 0.6332 0.3885 0.5961 0.3204 0.4059 0.3280 0.2353 0.3195 0.6406 0.5018 0.7244 1.0359 1.0107 1.0804 0.8907 0.9482 1.5469 1.9066 1.5528 1.4905 1.7460 1.3650 1.9669 0.5203 2.3114 1.7783 1.2941 0.9430 0.5295 2.6462 4.3438 0.6863 0.7322 0.7555 0.9185 1.8672 0.6947 1.7863 0.7870 0.7852 1.0775 2.1765 2.1036 0.7818 2.3326 1.2336 2.4527 0.9749 1.8583 1.2121 0.7672 1.1742 1.1817 1.3392 1.0690 1.5916 2.1933 2.0338 1.2722 3.0872 1.5067 1.4701 1.6552 2.8587 2.2495 2.1149 4.5454 3.3817 2.9976 4.4755 4.5886 5.0396 4.7988 4.7009 1.5843 10.6861 10.5841 10.8961 11.0415 11.3876 11.3602 12.7103 11.7825 5.5822 5.6508 6.3225 6.2605 6.3148 6.3237 6.3521 6.3904 6.4608 6.4735 6.5412 6.5480 6.5905 7.9611</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="7.614887"
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                        x3="-4.325278"
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                        z3="-1.047558"/>
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                        z3="-0.794209"/>
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                        z3="-0.095989"/>
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                        z3="-0.135643"/>
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                        x3="-5.205876"
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                        id="a30"
                        x3="-6.268083"
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                        id="a31"
                        x3="-0.042577"
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                        id="a32"
                        x3="-7.58952"
                        y3="-2.082481"
                        z3="0.597169"/>
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                        id="a33"
                        x3="-8.122091"
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                        z3="-0.149594"/>
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                        id="a34"
                        x3="3.658404"
                        y3="-1.111299"
                        z3="1.231064"/>
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                        id="a35"
                        x3="1.488888"
                        y3="0.59649"
                        z3="-1.424258"/>
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                        id="a36"
                        x3="3.523635"
                        y3="1.487959"
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                        x3="8.458496"
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                        id="a40"
                        x3="-3.951151"
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                        z3="-1.3180"/>
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               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2362999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H14N2O3/c24-23-21-17-4-2-1-3-15(17)16-7-6-14(10-18(16)21)22-11-13-5-8-19-20(9-13)26-12-25-19/h1-11,24H,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,24,16,12,25,22,11,23,26,19,15,7,6,9,8,21,20,10,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2/rA:40OOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s7;s4s8s9;s8;s6;s7;s9;s5s11;s12s15;s13;s14s17;;s1;s2s20;s19s20;s5s19;s19;s21s24;s1s2;s11;s12;s13;s14;s16;s17;s18;s22;s23;s24;s25;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
