<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265661</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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="0.38944"
                        y3="2.58364"
                        z3="-0.98882"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.09439"
                        y3="-0.96886"
                        z3="1.88398"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.13204"
                        y3="0.85513"
                        z3="0.53653"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.46389"
                        y3="1.05841"
                        z3="1.00628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.56558"
                        y3="0.50654"
                        z3="-0.35246"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.82624"
                        y3="1.74583"
                        z3="-0.73447"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.98434"
                        y3="-0.44085"
                        z3="0.50558"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.33955"
                        y3="1.79255"
                        z3="-0.44167"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.62012"
                        y3="-0.26164"
                        z3="1.04576"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.86544"
                        y3="0.29304"
                        z3="-0.83869"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69971"
                        y3="-1.59471"
                        z3="0.87396"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45045"
                        y3="0.30193"
                        z3="0.23163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.56816"
                        y3="-0.8555"
                        z3="-0.47113"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9880"
                        y3="-1.80113"
                        z3="0.38518"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.95019"
                        y3="-0.93117"
                        z3="0.68155"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.94391"
                        y3="0.89529"
                        z3="-0.94024"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.97035"
                        y3="-1.55661"
                        z3="-0.03808"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.96152"
                        y3="0.25529"
                        z3="-1.65109"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.47644"
                        y3="-0.96544"
                        z3="-1.20137"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.95736"
                        y3="1.95937"
                        z3="-1.82452"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.29248"
                        y3="2.62863"
                        z3="-0.22695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.32699"
                        y3="1.0216"
                        z3="-1.50368"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.23018"
                        y3="-2.32012"
                        z3="1.54668"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.49885"
                        y3="0.77112"
                        z3="2.00949"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.57731"
                        y3="-1.01848"
                        z3="-0.85355"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.54335"
                        y3="-2.69469"
                        z3="0.66788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.53807"
                        y3="-1.39899"
                        z3="1.57668"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5299"
                        y3="1.85301"
                        z3="-1.27524"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.36918"
                        y3="-2.5096"
                        z3="0.30602"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.35559"
                        y3="0.71172"
                        z3="-2.55803"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.27138"
                        y3="-1.45771"
                        z3="-1.75849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C15H12N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</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/C15H12N2O2/c18-14-10-11-6-4-5-9-13(11)15(19)17(14)16-12-7-2-1-3-8-12/h1-9,16H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,13,14,10,15,16,11,6,5,12,7,8,9,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s6;s2s3s7;s5;s7;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s6;s6;s10;s11;s4;s13;s14;s15;s16;s17;s18;s19;/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-20574.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=000265661.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265661</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">8 9 4 8 9 12 24 6 7 10 8 20 21 9 11 13 22 14 23 15 16 14 25 26 17 27 18 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2069 1.2162 1.4268 1.4346 1.4395 1.4648 1.0441 1.4928 1.4041 1.4041 1.516 1.1185 1.1199 1.4782 1.4067 1.3957 1.089 1.3933 1.0951 1.4045 1.4032 1.4014 1.0914 1.0894 1.3963 1.0909 1.3966 1.0958 1.3996 1.0889 1.3991 1.0891 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">4 4 8 3 3 12 6 6 7 5 5 5 8 8 20 5 5 9 1 1 3 2 2 3 5 5 13 7 7 14 4 4 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 4 4 4 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">8 9 9 12 24 24 7 10 10 8 20 21 20 21 21 9 11 11 3 6 6 3 7 7 13 22 22 14 23 23 15 16 16 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">115.9918 118.8026 125.1965 112.3955 107.9619 110.0879 120.7634 119.743 119.4863 117.5078 110.4768 109.4048 107.2969 107.2443 104.0255 121.5704 120.195 118.2345 122.6074 121.6674 115.7182 117.9736 125.472 116.5517 120.0008 120.136 119.8632 119.992 119.0895 120.9184 121.577 117.3959 120.9081 120.5132 119.7446 119.7422 119.8124 120.1225 120.0651 119.2162 120.3281 120.4525 119.1799 119.4738 121.3446 120.2216 119.7849 119.993 120.2905 119.6993 120.0101 120.1729 119.9009 119.9261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">8 8 9 9 4 4 9 9 4 4 8 8 3 3 24 24 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 20 20 21 21 5 5 11 11 5 5 9 9 5 5 22 22 7 7 23 23 4 4 16 16 4 4 15 15 10 10 25 25 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">4 4 4 4 8 8 8 8 9 9 9 9 12 12 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">12 24 12 24 1 6 1 6 2 7 2 7 15 16 15 16 8 20 21 8 20 21 9 11 9 11 13 22 13 22 1 3 1 3 1 3 2 3 2 3 14 23 14 23 14 25 14 25 13 26 13 26 17 27 17 27 18 28 18 28 11 26 11 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-92.1583 146.2339 86.8002 -34.8076 10.6643 -168.3799 -168.2189 12.7368 1.7441 -178.8244 -179.4015 0.0301 -98.2478 85.6855 22.1398 -153.9269 14.0229 137.547 -108.5105 -166.9714 -43.4474 70.4951 -0.9088 179.0321 -179.9169 0.0239 -179.1757 0.896 -0.1573 179.9144 161.7347 -19.2112 36.6168 -144.3291 -74.6333 104.4207 172.9495 -6.4341 -6.9924 173.624 0.1145 -179.8065 -179.9427 0.1362 0.1539 -179.8449 -179.9176 0.0836 -0.119 179.9073 179.8005 -0.1732 -174.6666 5.9868 1.263 -178.0836 175.0214 -4.5236 -1.0732 179.3819 -0.0149 179.9588 179.9839 -0.0423 -0.6733 179.5988 178.6725 -1.0554 0.2936 -179.5781 179.8298 -0.042 -0.0891 -179.9749 179.6383 -0.2476 0.282 -179.8322 -179.8467 0.0391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 8583 LenP2D= 28330.</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= 214 RedAO= T EigKep= 6.36D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 21 out of a maximum of 177</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="87">0.00043 0.00181 0.00473 0.00955 0.01296 0.01400 0.01524 0.01569 0.01757 0.01918 0.02052 0.02064 0.02072 0.02089 0.02090 0.02098 0.02109 0.02113 0.02116 0.02119 0.02124 0.02137 0.02172 0.02264 0.03395 0.03649 0.04226 0.06436 0.10795 0.12112 0.13800 0.15561 0.15786 0.15993 0.15997 0.16000 0.16002 0.16006 0.16012 0.16041 0.21688 0.21911 0.21994 0.22297 0.22591 0.23020 0.23287 0.23388 0.24492 0.24785 0.24986 0.25143 0.26013 0.30266 0.31356 0.31592 0.31756 0.32765 0.33505 0.34231 0.34542 0.34669 0.34741 0.34851 0.34892 0.34931 0.34941 0.34984 0.35694 0.36762 0.39777 0.40580 0.40704 0.41459 0.41501 0.41756 0.42500 0.44420 0.44727 0.45228 0.45770 0.45801 0.46163 0.46414 0.51261 0.72186 0.98967</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.82429291D-08.</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">0.00159975 0.00000140 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000100 0.00000100</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">2.36666 2.39010 2.66602 2.70267 2.71585 2.69195 1.93927 2.85973 2.68050 2.67400 2.88211 2.09742 2.08913 2.80314 2.68351 2.66636 2.07204 2.65725 2.06843 2.68571 2.67785 2.67898 2.07007 2.06875 2.66165 2.07268 2.66824 2.06651 2.67526 2.07077 2.66973 2.07103 2.06891 2.05418 2.02279 2.18992 2.09671 1.92995 2.02543 2.10541 2.10280 2.07493 2.05258 1.91608 1.93823 1.85297 1.85527 1.83458 2.11784 2.10440 2.06094 2.12462 2.13033 2.02640 2.07307 2.16609 2.04328 2.10486 2.08590 2.09243 2.09492 2.06363 2.12464 2.04710 2.14873 2.08702 2.09860 2.09065 2.09394 2.08864 2.09786 2.09668 2.09560 2.09025 2.09731 2.08983 2.10420 2.08915 2.10514 2.08187 2.09617 2.11103 2.07859 2.09357 2.07773 2.10226 2.10319 -1.39435 2.45431 1.92951 -0.50502 -0.00189 3.07567 2.93813 -0.26751 -0.02018 3.08158 -2.96341 0.13835 -2.95655 0.21317 -0.55853 2.61119 -0.14303 1.97694 -2.28501 3.00929 -1.15392 0.86732 0.01176 -3.12888 -3.14040 0.00214 3.12581 -0.01618 -0.00523 3.13596 -2.94806 0.25781 1.18287 -1.89446 -0.76437 2.44149 3.10003 0.00060 -0.04249 3.14127 0.00344 -3.13850 -3.13724 0.00401 0.00277 -3.14102 -3.13842 0.00097 -0.00593 3.13902 3.13602 -0.00222 -3.12064 0.01389 -0.00614 3.12839 3.11553 -0.02535 0.00268 -3.13820 0.00287 3.14111 -3.13652 0.00173 0.00584 -3.13876 -3.12866 0.00992 0.00112 -3.14011 -3.14118 0.00078 -0.00203 3.13750 -3.14059 -0.00106 -0.00146 -3.14100 3.13976 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00002 -0.00006 -0.00002 0.00002 0.00008 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">0.00001 -0.00013 -0.00022 -0.00006 0.00008 -0.00022 -0.00007 -0.00006 0.00005 -0.00001 0.00004 0.00002 0.00001 0.00014 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00007 0.00017 0.00001 0.00001 0.00001 0.00009 0.00002 -0.00009 -0.00001 -0.00005 0.00001 0.00012 0.00002 0.00000 0.00004 -0.00004 -0.00016 0.00040 0.00051 0.00047 -0.00012 0.00010 0.00002 0.00006 0.00016 0.00011 -0.00003 -0.00012 -0.00023 0.00008 0.00000 -0.00008 0.00004 -0.00008 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00022 -0.00013 -0.00009 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00005 0.00012 -0.00017 0.00004 0.00000 -0.00004 0.00003 -0.00009 0.00006 0.00003 0.00006 -0.00009 -0.00006 0.00010 -0.00004 0.00036 -0.00161 0.00120 -0.00077 0.00009 -0.00018 -0.00083 -0.00110 -0.00008 0.00008 0.00080 0.00097 -0.00049 -0.00076 0.00160 0.00132 0.00039 0.00053 0.00042 0.00028 0.00042 0.00031 -0.00054 -0.00023 -0.00043 -0.00012 0.00019 0.00015 0.00008 0.00004 0.00014 0.00040 -0.00009 0.00018 0.00023 0.00050 0.00007 -0.00010 -0.00023 -0.00041 0.00009 -0.00001 0.00038 0.00029 0.00000 0.00004 0.00004 0.00007 0.00000 0.00001 0.00010 0.00011 -0.00012 -0.00003 0.00015 0.00024 0.00021 0.00036 -0.00008 0.00007 -0.00004 -0.00005 -0.00007 -0.00009 -0.00010 -0.00013 -0.00019 -0.00022 -0.00004 -0.00010 -0.00019 -0.00025 -0.00002 0.00000 0.00002 0.00004 0.00009 0.00007 0.00015 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">0.00002 0.00000 -0.00009 0.00013 0.00018 -0.00016 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00011 -0.00013 0.00016 0.00002 0.00023 0.00001 0.00002 -0.00003 -0.00010 -0.00010 0.00004 0.00000 0.00006 0.00013 0.00002 0.00001 -0.00003 0.00000 0.00011 -0.00012 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00081 0.00019 0.00122 0.00060 -0.00076 -0.00093 -0.00121 -0.00138 0.00029 0.00013 0.00070 0.00054 -0.00034 0.00019 0.00023 0.00077 -0.00108 -0.00123 -0.00111 -0.00103 -0.00118 -0.00106 0.00023 0.00007 0.00018 0.00002 -0.00007 -0.00008 -0.00002 -0.00003 0.00141 0.00158 0.00161 0.00178 0.00144 0.00161 -0.00008 0.00009 0.00006 0.00024 -0.00003 0.00005 -0.00018 -0.00010 0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00005 -0.00007 0.00026 0.00028 -0.00025 -0.00023 -0.00032 -0.00036 0.00022 0.00019 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00015 0.00001 0.00013 0.00003 -0.00003 0.00007 0.00000 0.00022 0.00006 0.00010 -0.00007 -0.00025 -0.00009 -0.00019 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">0.00003 -0.00013 -0.00031 0.00006 0.00026 -0.00038 -0.00010 -0.00007 0.00005 -0.00002 0.00002 0.00004 -0.00001 0.00005 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00006 0.00017 0.00000 0.00000 0.00001 0.00010 0.00002 -0.00010 -0.00001 -0.00008 0.00001 0.00012 0.00001 0.00000 0.00022 -0.00015 -0.00030 0.00056 0.00053 0.00069 -0.00012 0.00013 -0.00001 -0.00004 0.00006 0.00015 -0.00003 -0.00006 -0.00010 0.00010 0.00001 -0.00010 0.00004 0.00004 -0.00010 0.00002 0.00005 -0.00007 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00019 -0.00010 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00013 -0.00016 0.00004 -0.00003 -0.00001 0.00004 -0.00012 0.00008 0.00003 0.00005 -0.00009 -0.00007 0.00011 -0.00005 0.00117 -0.00142 0.00243 -0.00017 -0.00068 -0.00111 -0.00204 -0.00247 0.00020 0.00021 0.00150 0.00151 -0.00083 -0.00057 0.00183 0.00209 -0.00068 -0.00070 -0.00070 -0.00074 -0.00076 -0.00076 -0.00031 -0.00016 -0.00025 -0.00010 0.00012 0.00007 0.00006 0.00002 0.00155 0.00199 0.00152 0.00196 0.00167 0.00211 -0.00001 -0.00002 -0.00017 -0.00017 0.00005 0.00004 0.00020 0.00019 0.00002 0.00003 0.00006 0.00008 0.00003 0.00002 0.00005 0.00004 0.00015 0.00025 -0.00010 0.00001 -0.00012 0.00000 0.00014 0.00025 -0.00007 -0.00006 -0.00008 -0.00007 -0.00007 0.00002 -0.00018 -0.00009 -0.00001 -0.00013 -0.00012 -0.00024 0.00020 0.00006 0.00011 -0.00003 -0.00016 -0.00002 -0.00004 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">2.36669 2.38997 2.66571 2.70273 2.71611 2.69157 1.93917 2.85966 2.68055 2.67398 2.88213 2.09746 2.08912 2.80319 2.68351 2.66639 2.07205 2.65728 2.06842 2.68564 2.67802 2.67898 2.07008 2.06876 2.66176 2.07270 2.66814 2.06649 2.67519 2.07078 2.66985 2.07105 2.06891 2.05440 2.02264 2.18962 2.09727 1.93048 2.02612 2.10529 2.10293 2.07492 2.05254 1.91614 1.93839 1.85294 1.85521 1.83448 2.11794 2.10441 2.06084 2.12465 2.13036 2.02630 2.07309 2.16614 2.04321 2.10487 2.08589 2.09242 2.09491 2.06369 2.12458 2.04728 2.14863 2.08693 2.09860 2.09065 2.09393 2.08864 2.09786 2.09668 2.09564 2.09037 2.09715 2.08987 2.10417 2.08914 2.10518 2.08175 2.09625 2.11106 2.07864 2.09348 2.07766 2.10237 2.10315 -1.39317 2.45290 1.93194 -0.50518 -0.00256 3.07455 2.93609 -0.26998 -0.01998 3.08178 -2.96191 0.13986 -2.95738 0.21260 -0.55670 2.61328 -0.14372 1.97624 -2.28570 3.00855 -1.15467 0.86657 0.01145 -3.12904 -3.14065 0.00205 3.12593 -0.01610 -0.00517 3.13598 -2.94651 0.25979 1.18439 -1.89250 -0.76270 2.44360 3.10001 0.00059 -0.04266 3.14110 0.00349 -3.13846 -3.13703 0.00420 0.00279 -3.14099 -3.13835 0.00105 -0.00590 3.13904 3.13607 -0.00219 -3.12050 0.01415 -0.00624 3.12840 3.11541 -0.02536 0.00282 -3.13795 0.00280 3.14106 -3.13660 0.00166 0.00578 -3.13874 -3.12884 0.00983 0.00111 -3.14024 -3.14130 0.00054 -0.00183 3.13756 -3.14048 -0.00109 -0.00162 -3.14101 3.13972 0.00033</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">0.000077 0.000013 0.006000 0.001599</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.563968e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">8 9 4 8 9 12 24 6 7 10 8 20 21 9 11 13 22 14 23 15 16 14 25 26 17 27 18 28 19 29 19 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2524 1.2648 1.4108 1.4302 1.4372 1.4245 1.0262 1.5133 1.4185 1.415 1.5251 1.1099 1.1055 1.4834 1.4201 1.411 1.0965 1.4062 1.0946 1.4212 1.4171 1.4177 1.0954 1.0947 1.4085 1.0968 1.412 1.0935 1.4157 1.0958 1.4128 1.0959 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">4 4 8 3 3 12 6 6 7 5 5 5 8 8 20 5 5 9 1 1 3 2 2 3 5 5 13 7 7 14 4 4 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 4 4 4 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">8 9 9 12 24 24 7 10 10 8 20 21 20 21 21 9 11 11 3 6 6 3 7 7 13 22 22 14 23 23 15 16 16 14 25 25 13 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">117.6957 115.8974 125.4732 120.1328 110.5779 116.0485 120.6309 120.4815 118.8848 117.604 109.7834 111.0527 106.1671 106.2993 105.1138 121.3433 120.5733 118.0833 121.7315 122.0587 116.1039 118.7781 124.1076 117.0715 120.5997 119.513 119.8873 120.03 118.2371 121.7328 117.2899 123.1134 119.5773 120.2407 119.7854 119.9738 119.6702 120.1987 120.1308 120.0692 119.7624 120.1672 119.7387 120.5619 119.6994 120.6157 119.2826 120.1015 120.953 119.0943 119.9526 119.0452 120.4507 120.504</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">8 8 9 9 4 4 9 9 4 4 8 8 3 3 24 24 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 20 20 21 21 5 5 11 11 5 5 9 9 5 5 22 22 7 7 23 23 4 4 16 16 4 4 15 15 10 10 25 25 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">4 4 4 4 8 8 8 8 9 9 9 9 12 12 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">12 24 12 24 1 6 1 6 2 7 2 7 15 16 15 16 8 20 21 8 20 21 9 11 9 11 13 22 13 22 1 3 1 3 1 3 2 3 2 3 14 23 14 23 14 25 14 25 13 26 13 26 17 27 17 27 18 28 18 28 11 26 11 26 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-79.8901 140.6219 110.5527 -28.9353 -0.1081 176.2226 168.3424 -15.3269 -1.1562 176.5613 -169.7908 7.9268 -169.398 12.2136 -32.0014 149.6103 -8.1952 113.2705 -130.9211 172.4198 -66.1145 49.6938 0.6739 -179.2718 -179.9314 0.1229 179.096 -0.927 -0.2997 179.6774 -168.9112 14.7712 67.7732 -108.5444 -43.7951 139.8873 177.6184 0.0346 -2.4346 179.9816 0.1969 -179.8227 -179.7505 0.2299 0.1588 -179.9674 -179.8182 0.0557 -0.3396 179.8523 179.6807 -0.1274 -178.7997 0.7959 -0.3518 179.2437 178.5068 -1.4526 0.1537 -179.8057 0.1643 179.9725 -179.7093 0.0989 0.3349 -179.8374 -179.259 0.5686 0.0639 -179.9151 -179.9763 0.0446 -0.1165 179.7657 -179.9428 -0.0606 -0.0838 -179.9658 179.8951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.389442"
                                 y3="2.583636"
                                 z3="-0.988822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.094394"
                                 y3="-0.968857"
                                 z3="1.883977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.132041"
                                 y3="0.85513"
                                 z3="0.536533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.463888"
                                 y3="1.058411"
                                 z3="1.006279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.565582"
                                 y3="0.506543"
                                 z3="-0.352463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.826239"
                                 y3="1.745833"
                                 z3="-0.734471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.98434"
                                 y3="-0.440848"
                                 z3="0.505577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.33955"
                                 y3="1.792549"
                                 z3="-0.441669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.620117"
                                 y3="-0.261639"
                                 z3="1.04576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.865437"
                                 y3="0.293039"
                                 z3="-0.838694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.699714"
                                 y3="-1.594705"
                                 z3="0.873959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.450452"
                                 y3="0.301927"
                                 z3="0.231634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.568157"
                                 y3="-0.855501"
                                 z3="-0.471127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.988003"
                                 y3="-1.801127"
                                 z3="0.385179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.950191"
                                 y3="-0.931169"
                                 z3="0.681546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.943908"
                                 y3="0.895288"
                                 z3="-0.940242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.970349"
                                 y3="-1.556609"
                                 z3="-0.038084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.961524"
                                 y3="0.255291"
                                 z3="-1.651093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.476443"
                                 y3="-0.965436"
                                 z3="-1.201373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.957364"
                                 y3="1.959365"
                                 z3="-1.824521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.292478"
                                 y3="2.628628"
                                 z3="-0.22695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.326985"
                                 y3="1.021595"
                                 z3="-1.503675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.230183"
                                 y3="-2.320116"
                                 z3="1.546683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.498854"
                                 y3="0.771116"
                                 z3="2.00949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.577314"
                                 y3="-1.018484"
                                 z3="-0.853552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.543353"
                                 y3="-2.694693"
                                 z3="0.66788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.538072"
                                 y3="-1.398992"
                                 z3="1.576679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.529904"
                                 y3="1.853011"
                                 z3="-1.275239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.369176"
                                 y3="-2.509598"
                                 z3="0.306022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.355589"
                                 y3="0.711722"
                                 z3="-2.558031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.271378"
                                 y3="-1.45771"
                                 z3="-1.758491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O2/c18-14-10-11-6-4-5-9-13(11)15(19)17(14)16-12-7-2-1-3-8-12/h1-9,16H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,13,14,10,15,16,11,6,5,12,7,8,9,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s6;s2s3s7;s5;s7;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s6;s6;s10;s11;s4;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.594266 0.000000 2.319633 2.278992 0.000000 2.731515 2.703408 1.426815 0.000000 3.667620 3.644892 2.861642 4.288049 0.000000 2.382404 4.150313 2.498732 3.785194 1.492782 0.000000 4.124994 2.398057 2.481851 3.793251 1.404146 2.518787 0.000000 1.206907 3.618576 1.434584 2.426500 2.572351 1.515968 2.930985 0.000000 3.640649 1.216203 1.439523 2.467219 2.515942 2.941751 1.478181 2.551637 0.000000 4.834601 4.819345 4.264625 5.691346 1.404147 2.505953 2.425733 3.852017 3.793539 0.000000 5.520088 2.863479 3.759572 4.938837 2.436667 3.809094 1.406716 4.332983 2.476147 2.802796 0.000000 3.308092 3.289585 2.402920 1.464804 5.054071 4.616092 4.504902 3.234100 3.226267 6.405945 5.525758 0.000000 6.055862 5.057066 5.102303 6.498566 2.424779 3.788720 2.793206 4.989404 4.270906 1.395731 2.418007 7.148034 0.000000 6.346341 4.254322 4.904424 6.187555 2.809402 4.302065 2.424772 5.187427 3.761522 2.428666 1.393271 6.774962 1.401445 0.000000 4.658478 3.273646 3.339740 2.504591 5.793094 5.655593 4.961953 4.416180 3.650756 7.089612 5.691988 1.404523 7.606572 6.998800 0.000000 3.062381 4.547805 3.176330 2.450717 5.554375 4.849750 5.306909 3.440167 4.240868 6.836680 6.429764 1.403164 7.727642 7.555050 2.442577 0.000000 5.555936 4.534524 4.569385 3.769797 6.861037 6.707571 6.082665 5.473113 4.891221 8.090842 6.732237 2.415986 8.578179 7.973350 1.396340 2.807004 0.000000 4.315039 5.517765 4.450894 3.734275 6.659781 6.046496 6.363107 4.724945 5.341504 7.869100 7.360059 2.414575 8.682260 8.459920 2.805653 1.396584 2.425873 0.000000 5.417072 5.514703 5.020817 4.247961 7.244135 6.876974 6.703028 5.601555 5.614255 8.444066 7.496680 2.786460 9.074697 8.652304 2.424047 2.424695 1.399592 1.399130 0.000000 2.568191 5.079183 3.340587 4.531017 2.155824 1.118481 3.345311 2.134814 3.867764 2.718316 4.523747 5.138455 4.070797 4.811192 6.222512 5.092806 7.119776 6.161751 7.094832 0.000000 2.788399 4.714815 3.099434 4.254024 2.143265 1.119948 3.170683 2.135196 3.573545 2.881563 4.383421 5.302756 4.168632 4.782493 6.401804 5.561744 7.534911 6.839112 7.725612 1.764213 0.000000 4.994970 5.775198 4.906432 6.311532 2.166358 2.714761 3.415233 4.197840 4.678374 1.089046 3.891809 7.032985 2.155878 3.413274 7.845111 7.293785 8.811404 8.325163 9.029951 2.568552 2.889948 0.000000 6.110483 2.549757 4.084445 5.035141 3.421878 4.679613 2.162403 4.943890 2.660933 3.897776 1.095097 5.523840 3.418008 2.169878 5.432671 6.579881 6.445233 7.429383 7.373317 5.454668 5.257349 4.986812 0.000000 3.675037 2.362562 2.011178 1.044123 4.708339 4.419914 3.982870 3.229742 2.546644 6.092317 4.951213 2.070374 6.753367 6.273788 2.601459 3.287023 3.964738 4.441924 4.710763 5.296888 4.777679 6.807751 4.865760 0.000000 6.971065 6.128535 6.167617 7.573044 3.412818 4.661136 3.884631 5.958668 5.362276 2.156580 3.405423 8.207688 1.091426 2.161688 8.665015 8.733915 9.597522 9.656501 10.059912 4.786899 4.948152 2.479497 4.319567 7.840397 0.000000 7.412010 4.924494 5.871780 7.091350 3.898793 5.391435 3.413899 6.248072 4.631881 3.414071 2.156721 7.621243 2.163465 1.089401 7.698273 8.457724 8.618396 9.295858 9.372361 5.878746 5.848496 4.309671 2.502670 7.093660 2.488676 0.000000 5.201897 2.685019 3.457160 2.741908 5.779268 5.854789 4.745262 4.747670 3.398471 7.049959 5.288338 2.170242 7.415348 6.646130 1.090854 3.429769 2.164190 3.896329 3.415088 6.561682 6.542860 7.904229 4.856503 2.444723 8.479994 7.256124 0.000000 2.279786 4.983024 3.166707 2.640663 5.350558 4.390888 5.367634 2.988689 4.447630 6.597308 6.622288 2.163987 7.639706 7.654595 3.428893 1.095836 3.902684 2.177960 3.426093 4.522012 4.995584 6.910887 6.930849 3.608740 8.611056 8.630660 4.325393 0.000000 6.592112 4.978683 5.415519 4.654218 7.590888 7.587785 6.684812 6.421807 5.522099 8.773483 7.150440 3.404660 9.122276 8.387529 2.155452 3.895871 1.088880 3.411904 2.160598 8.033427 8.429891 9.558637 6.717640 4.680132 10.124263 8.921792 2.490172 4.991559 0.000000 4.657982 6.508312 5.237867 4.602872 7.266996 6.527615 7.135041 5.262272 6.220321 8.409321 8.177742 3.402897 9.297559 9.197414 3.894752 2.154943 3.412311 1.089107 2.160552 6.476730 7.301045 8.751844 8.331453 5.387644 10.225528 10.059887 4.985410 2.506237 4.310439 0.000000 6.384212 6.503696 6.085158 5.335897 8.200802 7.854137 7.668472 6.616700 6.633560 9.348398 8.395646 3.874860 9.941650 9.510489 3.408656 3.409288 2.159226 2.159079 1.088410 7.995966 8.732451 9.916676 8.242653 5.779038 10.895226 10.185595 4.312513 4.325516 2.486494 2.486839 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7978852 0.2347525 0.2057459</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-10.02462 -9.94470 -9.93745 -9.93480 -9.93415 -9.92852 -9.92555 -9.92536 -9.92304 -9.90053 -9.89984 -9.89861 -9.89809 -9.89248 -1.01515 -0.99717 -0.92069 -0.82373 -0.79566 -0.76403 -0.73249 -0.71326 -0.67579 -0.67243 -0.66025 -0.60909 -0.58408 -0.56344 -0.54831 -0.54231 -0.50921 -0.50391 -0.47778 -0.45635 -0.44786 -0.43889 -0.42592 -0.41656 -0.40774 -0.40284 -0.39581 -0.38997 -0.38392 -0.38037 -0.37888 -0.36850 -0.36212 -0.33824 -0.33042 -0.32583 -0.32332 -0.31324 -0.30007 -0.26771 -0.25423 -0.24928 -0.24507 -0.22853 -0.22571 -0.22347 -0.19678</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.09609 -0.06005 -0.04872 -0.03457 -0.03087 0.00861 0.06064 0.08048 0.08596 0.08973 0.09772 0.10582 0.11619 0.11996 0.13499 0.13597 0.14089 0.14764 0.15072 0.15854 0.16719 0.16986 0.17060 0.18355 0.19834 0.20315 0.20635 0.21756 0.22068 0.22629 0.23356 0.24750 0.25719 0.26265 0.26865 0.27783 0.28165 0.28931 0.29441 0.29990 0.30259 0.31008 0.31917 0.33467 0.34013 0.34659 0.35123 0.35943 0.36514 0.36942 0.37413 0.37767 0.37864 0.38692 0.39021 0.39870 0.40027 0.40099 0.40632 0.41683 0.42130 0.43046 0.43361 0.45140 0.45738 0.46279 0.47668 0.48343 0.49146 0.49497 0.49995 0.51604 0.52786 0.53644 0.56214 0.57578 0.59324 0.59535 0.61430 0.61719 0.63010 0.64299 0.64837 0.66959 0.67768 0.69126 0.69991 0.70244 0.71242 0.73628 0.75255 0.77435 0.79208 0.80137 0.81355 0.84664 0.85521 0.88143 0.89763 0.90798 0.91919 0.92511 0.94491 0.96477 0.97344 0.98939 1.00408 1.01987 1.02586 1.05173 1.06403 1.06716 1.11149 1.13036 1.13405 1.16564 1.17924 1.20876 1.21484 1.27971 1.29753 1.36182 1.41047 1.44302 1.45510 1.48154 1.56181 1.70167 1.71661 22.25595 22.31711 22.45161 22.50062 22.55769 22.56172 22.56611 22.59128 22.63906 22.65484 22.67839 22.69485 22.69709 22.78284 22.79831 31.48969 31.50283 41.54831 41.55632</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="214">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="214">-18.76684 -18.76176 -14.07806 -14.03688 -10.02676 -10.02462 -9.94470 -9.93745 -9.93480 -9.93415 -9.92852 -9.92555 -9.92536 -9.92304 -9.90053 -9.89984 -9.89861 -9.89809 -9.89248 -1.01515 -0.99717 -0.92069 -0.82373 -0.79566 -0.76403 -0.73249 -0.71326 -0.67579 -0.67243 -0.66025 -0.60909 -0.58408 -0.56344 -0.54831 -0.54231 -0.50921 -0.50391 -0.47778 -0.45635 -0.44786 -0.43889 -0.42592 -0.41656 -0.40774 -0.40284 -0.39581 -0.38997 -0.38392 -0.38037 -0.37888 -0.36850 -0.36212 -0.33824 -0.33042 -0.32583 -0.32332 -0.31324 -0.30007 -0.26771 -0.25423 -0.24928 -0.24507 -0.22853 -0.22571 -0.22347 -0.19678 -0.09609 -0.06005 -0.04872 -0.03457 -0.03087 0.00861 0.06064 0.08048 0.08596 0.08973 0.09772 0.10582 0.11619 0.11996 0.13499 0.13597 0.14089 0.14764 0.15072 0.15854 0.16719 0.16986 0.17060 0.18355 0.19834 0.20315 0.20635 0.21756 0.22068 0.22629 0.23356 0.24750 0.25719 0.26265 0.26865 0.27783 0.28165 0.28931 0.29441 0.29990 0.30259 0.31008 0.31917 0.33467 0.34013 0.34659 0.35123 0.35943 0.36514 0.36942 0.37413 0.37767 0.37864 0.38692 0.39021 0.39870 0.40027 0.40099 0.40632 0.41683 0.42130 0.43046 0.43361 0.45140 0.45738 0.46279 0.47668 0.48343 0.49146 0.49497 0.49995 0.51604 0.52786 0.53644 0.56214 0.57578 0.59324 0.59535 0.61430 0.61719 0.63010 0.64299 0.64837 0.66959 0.67768 0.69126 0.69991 0.70244 0.71242 0.73628 0.75255 0.77435 0.79208 0.80137 0.81355 0.84664 0.85521 0.88143 0.89763 0.90798 0.91919 0.92511 0.94491 0.96477 0.97344 0.98939 1.00408 1.01987 1.02586 1.05173 1.06403 1.06716 1.11149 1.13036 1.13405 1.16564 1.17924 1.20876 1.21484 1.27971 1.29753 1.36182 1.41047 1.44302 1.45510 1.48154 1.56181 1.70167 1.71661 22.25595 22.31711 22.45161 22.50062 22.55769 22.56172 22.56611 22.59128 22.63906 22.65484 22.67839 22.69485 22.69709 22.78284 22.79831 31.48969 31.50283 41.54831 41.55632</array>
                     <matrix cols="214"
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                  </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>
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.458912"
                                 y3="-1.509243"
                                 z3="0.246639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.730332"
                                 y3="-0.328471"
                                 z3="0.942687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.450095"
                                 y3="0.056711"
                                 z3="-1.113688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.881413"
                                 y3="-0.590131"
                                 z3="0.174324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.612891"
                                 y3="-0.203874"
                                 z3="-1.871094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.833906"
                                 y3="-0.529114"
                                 z3="-1.23925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.435097"
                                 y3="1.65293"
                                 z3="-1.825392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.045123"
                                 y3="2.65392"
                                 z3="-0.513975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.272733"
                                 y3="1.489095"
                                 z3="-1.439651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.784419"
                                 y3="-2.42456"
                                 z3="1.320253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.349727"
                                 y3="-0.232055"
                                 z3="2.028175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.899224"
                                 y3="-0.331172"
                                 z3="-0.893137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.172415"
                                 y3="-2.304428"
                                 z3="0.485475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.778397"
                                 y3="-0.365914"
                                 z3="2.037811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.515671"
                                 y3="0.306177"
                                 z3="-1.624047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.81964"
                                 y3="-0.839855"
                                 z3="0.682418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.5597"
                                 y3="-0.150803"
                                 z3="-2.964459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.731219"
                                 y3="-0.729263"
                                 z3="-1.833727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O2/c18-14-10-11-6-4-5-9-13(11)15(19)17(14)16-12-7-2-1-3-8-12/h1-9,16H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,13,14,10,15,16,11,6,5,12,7,8,9,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s6;s2s3s7;s5;s7;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s6;s6;s10;s11;s4;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.653679 0.000000 2.344777 2.327075 0.000000 2.750733 2.667180 1.410798 0.000000 3.751944 3.699571 2.876058 4.284595 0.000000 2.433563 4.224126 2.508192 3.801474 1.513306 0.000000 4.198289 2.429837 2.491222 3.761138 1.418462 2.547451 0.000000 1.252385 3.660402 1.430190 2.431329 2.599047 1.525149 2.951337 0.000000 3.672830 1.264787 1.437163 2.413896 2.530084 2.961340 1.483357 2.548821 0.000000 4.949011 4.868309 4.290900 5.698824 1.415017 2.542601 2.439962 3.900224 3.812715 0.000000 5.613252 2.868873 3.779817 4.903094 2.465294 3.853937 1.420050 4.369248 2.490005 2.824330 0.000000 3.262508 3.601709 2.457107 1.424519 5.193111 4.569110 4.747349 3.218907 3.448193 6.584551 5.869293 0.000000 6.186884 5.099660 5.141208 6.504053 2.454743 3.841664 2.818585 5.051158 4.301408 1.410975 2.441424 7.428302 0.000000 6.467995 4.274279 4.938901 6.172757 2.845260 4.358490 2.447946 5.243380 3.787512 2.452632 1.406156 7.123325 1.417654 0.000000 4.435344 4.404689 3.723741 2.430141 6.540784 5.951586 5.970430 4.545157 4.567353 7.942353 6.982390 1.421214 8.723385 8.303157 0.000000 3.302163 4.320496 2.918326 2.498568 5.140233 4.394214 4.937906 3.292542 3.916883 6.431342 6.100415 1.417057 7.354574 7.213673 2.452763 0.000000 5.371716 5.598165 4.902185 3.728646 7.602533 6.942582 7.096089 5.593668 5.752587 8.972608 8.095146 2.451455 9.776181 9.385717 1.408487 2.826427 0.000000 4.486193 5.535010 4.326699 3.773104 6.446795 5.673791 6.260172 4.639993 5.256283 7.678060 7.355817 2.446780 8.587589 8.446466 2.818985 1.411971 2.437638 0.000000 5.404486 6.092447 5.157398 4.264589 7.574747 6.837348 7.232810 5.645122 6.052993 8.868832 8.271518 2.841590 9.727953 9.461765 2.453361 2.457949 1.415688 1.412758 0.000000 2.766163 4.878400 3.118557 4.314715 2.158469 1.109909 3.226239 2.121473 3.643371 2.888186 4.450601 4.773868 4.201912 4.841086 6.186264 4.260182 6.994890 5.378847 6.663729 0.000000 2.622486 5.059119 3.306739 4.488471 2.171227 1.105518 3.337266 2.120062 3.822350 2.798454 4.544321 5.332380 4.155917 4.872047 6.661261 5.226101 7.679488 6.482429 7.614380 1.758956 0.000000 5.110856 5.833836 4.935014 6.332905 2.175586 2.745262 3.434343 4.248186 4.701116 1.096477 3.920790 7.154588 2.175991 3.445035 8.545649 6.881452 9.525045 8.076840 9.329748 2.868417 2.678794 0.000000 6.175180 2.516194 4.085626 4.968352 3.442256 4.711124 2.164577 4.958392 2.658615 3.918406 1.094564 5.903609 3.446598 2.189607 6.854059 6.283384 7.965129 7.486102 8.257279 5.323691 5.449946 5.014862 0.000000 3.624541 2.285105 2.015245 1.026218 4.705416 4.475426 3.929068 3.215987 2.485258 6.087240 4.864657 2.089565 6.725335 6.208492 2.618179 3.341482 4.004721 4.508548 4.785793 5.114528 5.129950 6.826436 4.732800 0.000000 7.110235 6.173934 6.210345 7.584307 3.444001 4.715375 3.914011 6.025565 5.396821 2.174033 3.434076 8.493706 1.095435 2.182072 9.802989 8.361233 10.836451 9.563103 10.740534 4.973349 4.889645 2.501504 4.356992 7.816084 0.000000 7.539369 4.937639 5.910346 7.074514 3.939989 5.453207 3.442185 6.308579 4.662483 3.444013 2.173552 8.015008 2.183181 1.094737 9.130846 8.138486 10.203681 9.335274 10.307904 5.913404 5.946770 4.348144 2.532550 7.015198 2.514470 0.000000 4.872633 4.401440 4.034156 2.637592 6.896596 6.399653 6.212538 4.958955 4.748865 8.306541 7.143238 2.184138 9.019439 8.506983 1.096818 3.446004 2.177039 3.915761 3.446717 6.795630 7.038778 8.964067 6.915452 2.432375 10.111776 9.288952 0.000000 2.880489 4.260258 2.621312 2.762908 4.318660 3.532821 4.326070 2.697715 3.584615 5.530910 5.536905 2.186267 6.513915 6.518502 3.449003 1.093548 3.919914 2.172444 3.443322 3.249818 4.407200 5.910915 5.883588 3.695397 7.478042 7.483037 4.356700 0.000000 6.330360 6.362438 5.856052 4.595783 8.614092 7.978228 8.040853 6.593122 6.649005 9.995995 8.984980 3.440161 10.764816 10.309540 2.166671 3.922201 1.095806 3.434332 2.181980 8.070582 8.688632 10.572756 8.771999 4.707505 11.835240 11.090944 2.495673 5.015707 0.000000 4.951669 6.264443 4.983658 4.660931 6.728639 5.927016 6.691111 5.107018 5.872363 7.843172 7.771001 3.434900 8.774728 8.743835 3.914903 2.167865 3.433933 1.095944 2.177858 5.431291 6.729442 8.146245 7.986024 5.460493 9.684738 9.632756 5.011667 2.486682 4.345323 0.000000 6.376648 7.122850 6.231210 5.359265 8.567095 7.811363 8.251857 6.667519 7.105199 9.826335 9.263675 3.936410 10.683470 10.429528 3.445672 3.449925 2.184902 2.182829 1.094820 7.551886 8.582492 10.254533 9.237841 5.861653 11.675204 11.258289 4.351360 4.345911 2.520126 2.515683 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9249383 0.2067180 0.1901304</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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 49890 LenC2= 8487 LenP2D= 27981.</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= 214 RedAO= T EigKep= 6.54D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31.</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">-837.277247644532</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.008287317655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.268960326877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.560240319854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.551953002199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.639011532660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078771212806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.649595747725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010584215065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652293902660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002698154935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652659222805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365320145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652681441163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022218358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652686689364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005248201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753278899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066589535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753453125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753570345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753829830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753853120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753854369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753854488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753854498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.652753854507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-837.652753855</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">8.343750403794e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.622084371811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.615228159042e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   939524096 MDV=   674739014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739014 LenY=   674692777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.51675127e+00 -5.52492848e-01 -3.29501494e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042324816 0.047692296 -0.029170089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025131817 -0.043897157 0.048391479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015392264 0.010942983 -0.006998294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008041615 -0.011946942 0.010069691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000622276 0.003161700 -0.002674686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006345969 0.012163729 -0.009670800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780711 -0.001320145 0.002124887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036891902 -0.044070104 0.030364829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015596135 0.042097868 -0.040202182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819994 0.002670395 -0.001937041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004851976 -0.008226359 0.007858502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004657421 0.010959218 0.005777259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012148868 -0.001332426 -0.004727928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004033814 -0.008908239 0.003494270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004401902 -0.000464128 0.008861929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878123 0.009826094 -0.004847310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005206365 -0.008743584 0.001342996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001858160 0.003058015 -0.009035946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008338303 -0.006177743 -0.004849011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002708635 -0.001352531 0.007319017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004532184 -0.003690665 -0.001018034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198413 0.003623574 -0.002972247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000977259 0.000873860 -0.000084527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003579797 0.002649867 -0.008212309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002710932 -0.000442411 -0.001067305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001870940 -0.003080997 0.000889411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849637 -0.000304285 0.002950035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913632 -0.001249559 0.002664013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001674823 -0.004156919 0.001461896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001731376 0.002004707 -0.003653637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003926715 -0.002360110 -0.002448867</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048391479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014738796</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666858881609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666879633482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020751872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666877692860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001940622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666879910513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002217653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666879957134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666879967807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666879969086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666879969193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666879969209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666879969176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-837.666879969</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.335700122476e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.580335780928e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.594591199263e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   939524096 MDV=   674739014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739014 LenY=   674692777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.335700122476D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5495S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 22:34:48 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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.170213 -0.223084 -0.267084 -0.319775 0.399957 -0.639206 0.069708 0.186934 0.113773 -0.361484 -0.332025 0.330562 -0.227659 -0.235231 -0.376182 -0.343056 -0.217999 -0.228086 -0.239489 0.262867 0.270467 0.245301 0.274270 0.296698 0.238372 0.242274 0.260262 0.296047 0.229977 0.232025 0.231075</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13255 0.85911 0.97938 0.85875 1.18204 1.10790 1.07973 0.31651 0.28125 0.37466 1.13253 0.85915 0.97439 0.86609 1.27222 1.07867 1.02104 0.42057 0.29935 0.32241 1.15931 0.83085 0.83035 0.74662 0.91602 1.01762 1.10731 0.14875 0.12954 0.34305 1.15919 0.83105 0.82438 0.79416 0.84679 1.24394 0.97977 0.07866 0.42051 0.18060 1.17438 0.81388 0.75485 0.40668 0.91074 0.86839 0.80534 -0.08212 -0.09246 0.06009 1.17418 0.81411 0.72272 0.69799 0.86729 0.92669 0.92394 0.10422 0.17182 0.22302 1.17430 0.81379 0.74742 0.50454 0.88462 0.90119 0.84103 -0.00077 -0.05876 0.11941 1.17456 0.81400 0.79426 0.27012 0.89023 0.80760 0.77314 0.09959 0.08570 0.13628 1.17453 0.81380 0.79227 0.25209 0.90021 0.79753 0.78871 0.13840 0.09541 0.13581 1.17437 0.81406 0.75135 0.54791 0.90227 0.89888 0.81903 0.02732 0.18198 0.22914 1.17440 0.81399 0.75638 0.56482 0.90793 0.89482 0.80195 0.03540 0.17451 0.20158 1.17443 0.81409 0.77258 0.31518 0.85339 0.79989 0.90975 -0.10943 0.17412 -0.17226 1.17444 0.81413 0.75922 0.52930 0.93109 0.87139 0.79211 0.15339 0.03110 0.17091 1.17440 0.81415 0.75505 0.53878 0.91743 0.88952 0.80221 0.06256 0.11765 0.15955 1.17433 0.81415 0.74690 0.54565 0.89320 0.80783 0.93008 0.07290 0.25087 0.18171 1.17432 0.81415 0.75020 0.50767 0.92854 0.81026 0.89451 0.13277 0.24812 0.04607 1.17443 0.81417 0.75724 0.51333 0.91944 0.76217 0.91895 0.10948 0.23843 -0.00776 1.17443 0.81413 0.75624 0.52489 0.90190 0.75997 0.93803 -0.02455 0.23247 0.14864 1.17439 0.81422 0.75219 0.52232 0.91685 0.78496 0.91078 0.11559 0.24390 0.02599 0.50103 0.22510 0.50252 0.22321 0.51477 0.24427 0.50924 0.21177 0.48811 0.19225 0.51494 0.24764 0.51456 0.24488 0.51456 0.26053 0.51716 0.25751 0.51628 0.26005 0.51635 0.26295 0.51587 0.25725</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.171880 -0.246414 -0.229411 -0.359070 0.380235 -0.625974 0.073214 0.154520 0.111232 -0.346298 -0.325788 0.468275 -0.227071 -0.231299 -0.417623 -0.306612 -0.199889 -0.226137 -0.261193 0.273871 0.274269 0.240970 0.278990 0.319635 0.237418 0.240558 0.224906 0.225327 0.223669 0.220699 0.226871</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">-1.72003296e+00 -2.59572683e-01 -5.58183121e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3719 -0.6598 -1.4188</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6434</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.8616 -120.1832 -103.5485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1283 5.2295 -1.6840</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0029 -16.3188 0.3159 -6.1283 5.2295 -1.6840</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.5188 -10.8295 -3.0096 -44.2148 -30.1268 -10.8709 22.9970 10.3285 -1.5272 10.7651</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5402.7997 -980.8383 -656.2316 -61.1013 194.8794 -48.1186 115.9942 95.3181 119.6388 -1175.1626 -1092.9363 -285.6707 -14.6175 33.9087 -41.1688</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">-837.66688</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.339E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.83E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.8977375,-12.1326298,0.2348924,-4.5562569,3.8879983,-1.2520288</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.720033 -0.2595727 -0.5581831</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="0.5473606"
                        y3="2.56900316"
                        z3="-0.12764893">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013542 0.000015367 0.000004438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012861 0.000056986 -0.000020450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000102082 0.000067082 -0.000030663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002289 -0.000070127 -0.000060364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003276 0.000023056 -0.000018336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012574 -0.000035082 -0.000002415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009099 0.000020800 -0.000002832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000036804 0.000015515 0.000002623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000043645 -0.000118499 0.000071638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007128 -0.000007383 -0.000001263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019900 -0.000005789 0.000010301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019337 -0.000005079 0.000086181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010363 -0.000002626 0.000001928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010012 -0.000008139 0.000000839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000039786 0.000020022 0.000002140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007944 0.000002394 -0.000042029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024146 0.000007416 -0.000036894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000041900 0.000020586 -0.000000471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000034015 -0.000020212 0.000027847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002141 0.000005376 -0.000000797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005996 0.000003254 -0.000002379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000843 -0.000000176 -0.000004645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005151 -0.000000439 0.000003191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001966 0.000024169 0.000004176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000784 -0.000002464 -0.000002358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000165 -0.000002742 0.000004377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010113 -0.000001865 0.000004025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007577 0.000001463 0.000000948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000673 0.000002569 0.000010770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003652 -0.000005505 -0.000003939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000624 0.000000073 -0.000005588</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.42075975"
                        y3="-1.62440392"
                        z3="1.64289117"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.09283218"
                        y3="0.37906007"
                        z3="0.57629175"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.38371814"
                        y3="0.27303444"
                        z3="1.13550905"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.61263101"
                        y3="0.56232205"
                        z3="-0.38214155"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.62543624"
                        y3="1.65465524"
                        z3="-0.73192755"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.21103476"
                        y3="-0.55192274"
                        z3="0.39837953"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25582133"
                        y3="1.61030143"
                        z3="-0.06240062"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.82355264"
                        y3="-0.67723569"
                        z3="0.90782825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.94981673"
                        y3="0.62977107"
                        z3="-0.84002728"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13442991"
                        y3="-1.58387537"
                        z3="0.71295456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.50385328"
                        y3="-0.00634265"
                        z3="0.30094402"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.86734969"
                        y3="-0.39671726"
                        z3="-0.5313115"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4589122"
                        y3="-1.50924347"
                        z3="0.2466386"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73033164"
                        y3="-0.32847092"
                        z3="0.94268663"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.45009477"
                        y3="0.05671111"
                        z3="-1.11368808"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.88141344"
                        y3="-0.59013101"
                        z3="0.17432438"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.6128911"
                        y3="-0.20387403"
                        z3="-1.87109374"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.83390645"
                        y3="-0.5291143"
                        z3="-1.23924983"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.43509651"
                        y3="1.65293041"
                        z3="-1.82539237"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.04512334"
                        y3="2.65391991"
                        z3="-0.51397516"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.27273273"
                        y3="1.48909488"
                        z3="-1.4396513"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.78441932"
                        y3="-2.42456026"
                        z3="1.32025299"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.34972697"
                        y3="-0.23205473"
                        z3="2.02817537"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.89922387"
                        y3="-0.3311719"
                        z3="-0.89313669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.17241516"
                        y3="-2.3044284"
                        z3="0.48547451"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.77839704"
                        y3="-0.36591393"
                        z3="2.03781056"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.51567138"
                        y3="0.30617735"
                        z3="-1.62404734"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.81964002"
                        y3="-0.83985534"
                        z3="0.68241766"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.55970047"
                        y3="-0.15080268"
                        z3="-2.96445909"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.73121871"
                        y3="-0.72926256"
                        z3="-1.833727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2O2/c18-14-10-11-6-4-5-9-13(11)15(19)17(14)16-12-7-2-1-3-8-12/h1-9,16H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,13,14,10,15,16,11,6,5,12,7,8,9,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s6;s2s3s7;s5;s7;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s6;s6;s10;s11;s4;s13;s14;s15;s16;s17;s18;s19;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265661</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12N2O2)]</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="0.54736"
                        y3="2.5690"
                        z3="-0.12765"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.42076"
                        y3="-1.6244"
                        z3="1.64289"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.09283"
                        y3="0.37906"
                        z3="0.57629"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.38372"
                        y3="0.27303"
                        z3="1.13551"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.61263"
                        y3="0.56232"
                        z3="-0.38214"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.62544"
                        y3="1.65466"
                        z3="-0.73193"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.21103"
                        y3="-0.55192"
                        z3="0.39838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25582"
                        y3="1.6103"
                        z3="-0.0624"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.82355"
                        y3="-0.67724"
                        z3="0.90783"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.94982"
                        y3="0.62977"
                        z3="-0.84003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13443"
                        y3="-1.58388"
                        z3="0.71296"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.50385"
                        y3="-0.00634"
                        z3="0.30094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.86735"
                        y3="-0.39672"
                        z3="-0.53131"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.45891"
                        y3="-1.50924"
                        z3="0.24664"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73033"
                        y3="-0.32847"
                        z3="0.94269"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4501"
                        y3="0.05671"
                        z3="-1.11369"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.88141"
                        y3="-0.59013"
                        z3="0.17432"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.61289"
                        y3="-0.20387"
                        z3="-1.87109"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.83391"
                        y3="-0.52911"
                        z3="-1.23925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.4351"
                        y3="1.65293"
                        z3="-1.82539"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.04512"
                        y3="2.65392"
                        z3="-0.51398"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.27273"
                        y3="1.4891"
                        z3="-1.43965"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.78442"
                        y3="-2.42456"
                        z3="1.32025"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.34973"
                        y3="-0.23206"
                        z3="2.02818"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.89922"
                        y3="-0.33117"
                        z3="-0.89314"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.17241"
                        y3="-2.30443"
                        z3="0.48548"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7784"
                        y3="-0.36591"
                        z3="2.03781"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.51567"
                        y3="0.30618"
                        z3="-1.62405"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.81964"
                        y3="-0.83986"
                        z3="0.68242"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.5597"
                        y3="-0.1508"
                        z3="-2.96446"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.73122"
                        y3="-0.72926"
                        z3="-1.83373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C15H12N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</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/C15H12N2O2/c18-14-10-11-6-4-5-9-13(11)15(19)17(14)16-12-7-2-1-3-8-12/h1-9,16H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,13,14,10,15,16,11,6,5,12,7,8,9,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s6;s2s3s7;s5;s7;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s6;s6;s10;s11;s4;s13;s14;s15;s16;s17;s18;s19;/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-21600.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=000265661-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265661</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000321 0.000060 0.094278 0.031090</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">-1.255831e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1314.5077058793</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="0.547361"
                                 y3="2.569003"
                                 z3="-0.127649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.42076"
                                 y3="-1.624404"
                                 z3="1.642891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.092832"
                                 y3="0.37906"
                                 z3="0.576292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.383718"
                                 y3="0.273034"
                                 z3="1.135509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.612631"
                                 y3="0.562322"
                                 z3="-0.382142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.625436"
                                 y3="1.654655"
                                 z3="-0.731928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.211035"
                                 y3="-0.551923"
                                 z3="0.39838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.255821"
                                 y3="1.610301"
                                 z3="-0.062401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.823553"
                                 y3="-0.677236"
                                 z3="0.907828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.949817"
                                 y3="0.629771"
                                 z3="-0.840027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.13443"
                                 y3="-1.583875"
                                 z3="0.712955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.503853"
                                 y3="-0.006343"
                                 z3="0.300944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.86735"
                                 y3="-0.396717"
                                 z3="-0.531312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.458912"
                                 y3="-1.509243"
                                 z3="0.246639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.730332"
                                 y3="-0.328471"
                                 z3="0.942687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.450095"
                                 y3="0.056711"
                                 z3="-1.113688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.881413"
                                 y3="-0.590131"
                                 z3="0.174324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.612891"
                                 y3="-0.203874"
                                 z3="-1.871094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.833906"
                                 y3="-0.529114"
                                 z3="-1.23925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.435097"
                                 y3="1.65293"
                                 z3="-1.825392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.045123"
                                 y3="2.65392"
                                 z3="-0.513975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.272733"
                                 y3="1.489095"
                                 z3="-1.439651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.784419"
                                 y3="-2.42456"
                                 z3="1.320253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.349727"
                                 y3="-0.232055"
                                 z3="2.028175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.899224"
                                 y3="-0.331172"
                                 z3="-0.893137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.172415"
                                 y3="-2.304428"
                                 z3="0.485475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.778397"
                                 y3="-0.365914"
                                 z3="2.037811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.515671"
                                 y3="0.306177"
                                 z3="-1.624047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.81964"
                                 y3="-0.839855"
                                 z3="0.682418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.5597"
                                 y3="-0.150803"
                                 z3="-2.964459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.731219"
                                 y3="-0.729263"
                                 z3="-1.833727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O2/c18-14-10-11-6-4-5-9-13(11)15(19)17(14)16-12-7-2-1-3-8-12/h1-9,16H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,13,14,10,15,16,11,6,5,12,7,8,9,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s6;s2s3s7;s5;s7;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s6;s6;s10;s11;s4;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.653679 0.000000 2.344777 2.327075 0.000000 2.750734 2.667180 1.410798 0.000000 3.751944 3.699571 2.876058 4.284595 0.000000 2.433564 4.224126 2.508192 3.801474 1.513306 0.000000 4.198289 2.429837 2.491222 3.761138 1.418462 2.547451 0.000000 1.252385 3.660402 1.430190 2.431329 2.599047 1.525149 2.951338 0.000000 3.672831 1.264787 1.437163 2.413897 2.530084 2.961340 1.483357 2.548821 0.000000 4.949011 4.868309 4.290900 5.698824 1.415017 2.542601 2.439962 3.900224 3.812714 0.000000 5.613252 2.868872 3.779816 4.903093 2.465294 3.853936 1.420050 4.369248 2.490004 2.824330 0.000000 3.262508 3.601709 2.457107 1.424518 5.193110 4.569110 4.747349 3.218906 3.448193 6.584551 5.869293 0.000000 6.186884 5.099660 5.141208 6.504053 2.454743 3.841664 2.818586 5.051158 4.301408 1.410975 2.441425 7.428302 0.000000 6.467994 4.274278 4.938900 6.172757 2.845259 4.358489 2.447946 5.243380 3.787511 2.452632 1.406155 7.123325 1.417654 0.000000 4.435344 4.404690 3.723742 2.430141 6.540785 5.951586 5.970431 4.545157 4.567354 7.942354 6.982390 1.421215 8.723386 8.303157 0.000000 3.302163 4.320496 2.918327 2.498568 5.140233 4.394214 4.937906 3.292541 3.916884 6.431342 6.100415 1.417057 7.354574 7.213673 2.452764 0.000000 5.371715 5.598165 4.902185 3.728646 7.602532 6.942582 7.096089 5.593667 5.752587 8.972608 8.095146 2.451455 9.776181 9.385716 1.408487 2.826426 0.000000 4.486192 5.535010 4.326699 3.773104 6.446794 5.673791 6.260173 4.639993 5.256283 7.678061 7.355818 2.446780 8.587589 8.446466 2.818986 1.411971 2.437638 0.000000 5.404485 6.092447 5.157398 4.264589 7.574746 6.837348 7.232810 5.645121 6.052993 8.868832 8.271518 2.841590 9.727953 9.461764 2.453361 2.457949 1.415688 1.412758 0.000000 2.766164 4.878400 3.118557 4.314715 2.158468 1.109908 3.226239 2.121473 3.643371 2.888185 4.450600 4.773868 4.201911 4.841085 6.186264 4.260182 6.994890 5.378847 6.663728 0.000000 2.622486 5.059119 3.306739 4.488470 2.171227 1.105519 3.337267 2.120062 3.822350 2.798455 4.544321 5.332380 4.155918 4.872047 6.661261 5.226101 7.679487 6.482429 7.614379 1.758956 0.000000 5.110857 5.833836 4.935014 6.332905 2.175585 2.745262 3.434343 4.248187 4.701116 1.096477 3.920790 7.154588 2.175991 3.445035 8.545650 6.881453 9.525045 8.076841 9.329748 2.868417 2.678794 0.000000 6.175180 2.516193 4.085626 4.968351 3.442256 4.711123 2.164576 4.958391 2.658614 3.918405 1.094564 5.903608 3.446599 2.189607 6.854059 6.283384 7.965128 7.486102 8.257278 5.323690 5.449946 5.014862 0.000000 3.624541 2.285105 2.015245 1.026218 4.705416 4.475426 3.929068 3.215986 2.485258 6.087240 4.864657 2.089564 6.725335 6.208492 2.618179 3.341482 4.004721 4.508548 4.785793 5.114528 5.129950 6.826436 4.732800 0.000000 7.110235 6.173933 6.210345 7.584307 3.444001 4.715375 3.914011 6.025565 5.396820 2.174033 3.434077 8.493706 1.095435 2.182072 9.802990 8.361233 10.836451 9.563103 10.740533 4.973348 4.889645 2.501504 4.356992 7.816085 0.000000 7.539369 4.937638 5.910345 7.074513 3.939988 5.453207 3.442184 6.308579 4.662482 3.444013 2.173552 8.015007 2.183182 1.094737 9.130846 8.138486 10.203680 9.335274 10.307904 5.913403 5.946770 4.348144 2.532550 7.015197 2.514470 0.000000 4.872633 4.401440 4.034156 2.637592 6.896596 6.399653 6.212538 4.958955 4.748866 8.306542 7.143238 2.184138 9.019439 8.506983 1.096818 3.446004 2.177040 3.915761 3.446718 6.795630 7.038778 8.964067 6.915451 2.432375 10.111776 9.288951 0.000000 2.880488 4.260257 2.621312 2.762908 4.318659 3.532821 4.326070 2.697714 3.584614 5.530909 5.536905 2.186267 6.513915 6.518501 3.449003 1.093548 3.919914 2.172445 3.443322 3.249818 4.407200 5.910915 5.883587 3.695397 7.478042 7.483037 4.356701 0.000000 6.330359 6.362438 5.856052 4.595783 8.614092 7.978227 8.040853 6.593121 6.649005 9.995996 8.984980 3.440161 10.764816 10.309540 2.166671 3.922201 1.095806 3.434332 2.181981 8.070582 8.688631 10.572756 8.771998 4.707505 11.835240 11.090944 2.495673 5.015707 0.000000 4.951669 6.264442 4.983658 4.660930 6.728639 5.927015 6.691111 5.107018 5.872363 7.843172 7.771000 3.434900 8.774728 8.743835 3.914904 2.167865 3.433933 1.095944 2.177858 5.431291 6.729442 8.146245 7.986024 5.460492 9.684738 9.632755 5.011667 2.486682 4.345323 0.000000 6.376648 7.122850 6.231210 5.359265 8.567095 7.811363 8.251857 6.667519 7.105200 9.826336 9.263675 3.936410 10.683470 10.429528 3.445672 3.449926 2.184902 2.182829 1.094821 7.551887 8.582492 10.254534 9.237841 5.861653 11.675204 11.258289 4.351361 4.345911 2.520126 2.515684 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12N2O2</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="-0.609311"
                                 y3="2.217247"
                                 z3="-1.282117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.514104"
                                 y3="-2.229646"
                                 z3="-0.494831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.08149"
                                 y3="0.011778"
                                 z3="-0.686053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.348986"
                                 y3="-0.42739"
                                 z3="-1.123018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.583416"
                                 y3="0.784442"
                                 z3="0.0709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.56038"
                                 y3="1.854988"
                                 z3="-0.241232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.234697"
                                 y3="-0.589008"
                                 z3="0.007142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.216781"
                                 y3="1.405388"
                                 z3="-0.805748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.869348"
                                 y3="-1.021287"
                                 z3="-0.379257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.901633"
                                 y3="1.138344"
                                 z3="0.44417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.191395"
                                 y3="-1.592182"
                                 z3="0.315222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.491626"
                                 y3="-0.255852"
                                 z3="-0.289832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.852144"
                                 y3="0.142702"
                                 z3="0.754133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.49646"
                                 y3="-1.228176"
                                 z3="0.69149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.687035"
                                 y3="-0.918943"
                                 z3="-0.678624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.489655"
                                 y3="0.560682"
                                 z3="0.868321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.858633"
                                 y3="-0.769294"
                                 z3="0.088708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.672591"
                                 y3="0.704896"
                                 z3="1.625636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.862824"
                                 y3="0.044719"
                                 z3="1.246956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.331337"
                                 y3="2.434869"
                                 z3="0.677012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.965258"
                                 y3="2.594899"
                                 z3="-0.955918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.183841"
                                 y3="2.196819"
                                 z3="0.491619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.881975"
                                 y3="-2.640121"
                                 z3="0.250775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.272041"
                                 y3="-1.331825"
                                 z3="-1.601767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.868779"
                                 y3="0.43173"
                                 z3="1.042046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.235496"
                                 y3="-1.999193"
                                 z3="0.931922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.695257"
                                 y3="-1.541728"
                                 z3="-1.581443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.579755"
                                 y3="1.080816"
                                 z3="1.180397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.772407"
                                 y3="-1.288569"
                                 z3="-0.22139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.659532"
                                 y3="1.340085"
                                 z3="2.518641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.776055"
                                 y3="0.16218"
                                 z3="1.839277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.17269999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2O2/c18-14-10-11-6-4-5-9-13(11)15(19)17(14)16-12-7-2-1-3-8-12/h1-9,16H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,13,14,10,15,16,11,6,5,12,7,8,9,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s6;s2s3s7;s5;s7;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s6;s6;s10;s11;s4;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9249384 0.2067180 0.1901304</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= 9591 NPrTT= 49890 LenC2= 8487 LenP2D= 27981.</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= 214 RedAO= T EigKep= 6.54D-04 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31.</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">-837.262396574869</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.813803448162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.448593126707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.405650448829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.591847000667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.658216918124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252566469294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.657853894433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000363023691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666322207876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008468313444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666633458051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311250174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666749065702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115607651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666772117732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023052030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666870293309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098175577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666869766323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000526986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666870941356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001175033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666870999022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666871074924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666871083501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666871083828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666871083869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.666871083891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-837.666871084</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">8.335701481110e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.580336182250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.594591457176e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   939524096 MDV=   674738662</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738662 LenY=   674692425</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523568 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=269604927.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 5.81D+02 9.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 1.83D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 5.41D-01 8.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 3.78D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 7.82D-08 2.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.19D-11 2.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 1.67D-15 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 465 with 96 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 186.02 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">276.166 3.053 166.449 9.619 12.002 115.430</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">459.227 9.049 389.903 28.827 33.928 223.522</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">PT2190.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 22:44:05 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.77104 -18.76499 -14.09885 -14.05306 -10.03452 -10.03237 -9.95337 -9.95009 -9.94616 -9.94228 -9.93629 -9.93310 -9.93180 -9.93065 -9.90266 -9.90236 -9.90164 -9.90059 -9.89479 -1.00502 -0.97382 -0.92592 -0.82557 -0.80085 -0.76091 -0.73514 -0.71463 -0.67818 -0.67251 -0.66199 -0.61904 -0.59239 -0.56582 -0.55646 -0.54848 -0.51117 -0.50848 -0.48497 -0.45793 -0.44789 -0.44357 -0.43292 -0.42128 -0.40949 -0.39810 -0.39373 -0.39287 -0.38469 -0.38112 -0.37341 -0.37233 -0.36123 -0.34251 -0.33644 -0.32721 -0.32570 -0.31399 -0.29997 -0.28510 -0.25505 -0.25072 -0.24795 -0.24387 -0.22708 -0.22049 -0.18064</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.10687 -0.06625 -0.06069 -0.03273 -0.02108 -0.00187 0.04896 0.07135 0.07900 0.08214 0.10073 0.10337 0.10656 0.10970 0.11689 0.12492 0.13739 0.14284 0.14580 0.14896 0.15409 0.15895 0.16312 0.17504 0.18786 0.19819 0.20273 0.20956 0.21947 0.22287 0.22409 0.24301 0.25161 0.25621 0.26597 0.26896 0.27127 0.28736 0.29116 0.29300 0.29908 0.31401 0.32101 0.32825 0.33747 0.34269 0.34402 0.34861 0.35539 0.36482 0.36705 0.37283 0.37866 0.38001 0.38744 0.39045 0.39480 0.40008 0.40357 0.40521 0.42220 0.42356 0.42651 0.43943 0.44487 0.45104 0.45317 0.46016 0.48155 0.48506 0.49039 0.49132 0.50901 0.53154 0.54155 0.55527 0.58911 0.59125 0.59524 0.59818 0.62116 0.62760 0.62886 0.65962 0.66161 0.67689 0.68601 0.69706 0.70720 0.73253 0.74088 0.77848 0.79261 0.81190 0.82207 0.84565 0.86808 0.87387 0.90242 0.91043 0.91065 0.91920 0.93272 0.94532 0.96677 0.97297 0.99554 0.99831 1.01516 1.03130 1.05840 1.07184 1.08968 1.12243 1.13749 1.15448 1.16875 1.18201 1.20180 1.27310 1.27785 1.31561 1.37022 1.44402 1.45342 1.49580 1.54076 1.69555 1.70802 22.25741 22.29448 22.43733 22.48772 22.54601 22.55365 22.56101 22.57722 22.62942 22.64008 22.66738 22.67736 22.68648 22.76077 22.77759 31.46371 31.52109 41.53779 41.55063</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.171980 -0.246418 -0.229528 -0.359115 0.380112 -0.625847 0.073128 0.154765 0.111362 -0.346337 -0.325720 0.468421 -0.227079 -0.231288 -0.417618 -0.306734 -0.199883 -0.226147 -0.261187 0.273819 0.274235 0.240988 0.278994 0.319623 0.237426 0.240552 0.224888 0.225324 0.223670 0.220701 0.226871</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.171980 -0.246418 -0.229528 -0.039491 0.380112 -0.077793 0.073128 0.154765 0.111362 -0.105349 -0.046726 0.468421 0.010347 0.009265 -0.192730 -0.081410 0.023787 -0.005446 -0.034316</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">1.70435580e+00 1.47147865e-01 6.41049772e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76166259e+02 3.05310587e+00 1.66448803e+02 9.61937532e+00 1.20016304e+01 1.15430213e+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">-10.0308 -0.8544 -0.0007 -0.0006 0.0002 3.9828 18.6378 25.3171 43.4192</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property>
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               <property>
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                        id="a2"
                        x3="-0.42076"
                        y3="-1.624404"
                        z3="1.642891"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.092832"
                        y3="0.37906"
                        z3="0.576292"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.383718"
                        y3="0.273034"
                        z3="1.135509"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.612631"
                        y3="0.562322"
                        z3="-0.382142"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.625436"
                        y3="1.654655"
                        z3="-0.731928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.211035"
                        y3="-0.551923"
                        z3="0.39838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.255821"
                        y3="1.610301"
                        z3="-0.062401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.823553"
                        y3="-0.677236"
                        z3="0.907828"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.949817"
                        y3="0.629771"
                        z3="-0.840027"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.13443"
                        y3="-1.583875"
                        z3="0.712955"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.503853"
                        y3="-0.006343"
                        z3="0.300944"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.86735"
                        y3="-0.396717"
                        z3="-0.531312"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.458912"
                        y3="-1.509243"
                        z3="0.246639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.730332"
                        y3="-0.328471"
                        z3="0.942687"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.450095"
                        y3="0.056711"
                        z3="-1.113688"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.881413"
                        y3="-0.590131"
                        z3="0.174324"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.612891"
                        y3="-0.203874"
                        z3="-1.871094"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.833906"
                        y3="-0.529114"
                        z3="-1.23925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.435097"
                        y3="1.65293"
                        z3="-1.825392"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.045123"
                        y3="2.65392"
                        z3="-0.513975"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.272733"
                        y3="1.489095"
                        z3="-1.439651"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.784419"
                        y3="-2.42456"
                        z3="1.320253"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.349727"
                        y3="-0.232055"
                        z3="2.028175"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.899224"
                        y3="-0.331172"
                        z3="-0.893137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.172415"
                        y3="-2.304428"
                        z3="0.485475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.778397"
                        y3="-0.365914"
                        z3="2.037811"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.515671"
                        y3="0.306177"
                        z3="-1.624047"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.81964"
                        y3="-0.839855"
                        z3="0.682418"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.5597"
                        y3="-0.150803"
                        z3="-2.964459"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.731219"
                        y3="-0.729263"
                        z3="-1.833727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.17269999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2O2/c18-14-10-11-6-4-5-9-13(11)15(19)17(14)16-12-7-2-1-3-8-12/h1-9,16H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,13,14,10,15,16,11,6,5,12,7,8,9,4,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s5;s1s3s6;s2s3s7;s5;s7;s4;s10;s11s13;s12;s12;s15;s16;s17s18;s6;s6;s10;s11;s4;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
