<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227157</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-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="-4.7077"
                        y3="1.9398"
                        z3="0.6932"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.3460"
                        y3="-0.9199"
                        z3="0.2188"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.6104"
                        y3="1.5568"
                        z3="-0.3357"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.2352"
                        y3="1.1579"
                        z3="-0.0060"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4701"
                        y3="-2.1532"
                        z3="0.1153"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1440"
                        y3="-0.3832"
                        z3="-0.1066"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1381"
                        y3="-0.7969"
                        z3="0.0270"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9951"
                        y3="-1.7825"
                        z3="0.0204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1696"
                        y3="0.2239"
                        z3="-0.1024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4035"
                        y3="0.1838"
                        z3="-0.2089"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4914"
                        y3="-0.5096"
                        z3="0.0607"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5545"
                        y3="1.5506"
                        z3="-0.1996"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0912"
                        y3="-2.6270"
                        z3="0.0467"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8790"
                        y3="0.8280"
                        z3="-0.0371"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5151"
                        y3="-0.6638"
                        z3="-0.1830"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9204"
                        y3="1.8478"
                        z3="-0.1657"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3605"
                        y3="-2.0551"
                        z3="-0.0564"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6993"
                        y3="2.3041"
                        z3="0.1048"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.3223"
                        y3="0.2985"
                        z3="0.1144"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.6877"
                        y3="-2.6304"
                        z3="1.0752"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.7651"
                        y3="-2.7860"
                        z3="-0.7267"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1723"
                        y3="-1.3417"
                        z3="0.1617"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.1234"
                        y3="2.3863"
                        z3="-0.2710"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9733"
                        y3="-3.7006"
                        z3="0.1428"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5278"
                        y3="-0.2850"
                        z3="-0.2898"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.2334"
                        y3="2.8876"
                        z3="-0.2346"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2403"
                        y3="-2.6931"
                        z3="-0.0459"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8522"
                        y3="2.1020"
                        z3="-0.7200"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4522"
                        y3="2.1492"
                        z3="-0.0810"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5395"
                        y3="3.3681"
                        z3="-0.1409"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.2573"
                        y3="0.8845"
                        z3="0.1053"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" 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/c18-8-16-12-4-5-13-11(7-12)6-10-2-1-3-14(15(10)13)17-9-19/h1-5,7-9,16-17H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,15,16,12,5,11,19,18,8,7,14,9,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s3s6;s7;s9;s8;s4s11;s10;s12s14;s13s15;s1s3;s2s4;s5;s5;s11;s12;s13;s15;s16;s17;s3;s4;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-9822.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=000227157.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000227157</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 4 5 5 5 5 6 6 6 7 7 8 9 10 11 11 12 12 13 13 14 15 15 16 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">18 19 10 18 28 14 19 29 7 8 20 21 8 9 10 9 11 13 12 15 14 22 16 23 17 24 16 17 25 26 27 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.223 1.2231 1.3943 1.3922 1.0098 1.3961 1.391 1.0175 1.5145 1.5143 1.0938 1.0938 1.4129 1.4471 1.385 1.4131 1.3839 1.3839 1.3848 1.3981 1.3961 1.0799 1.3983 1.0784 1.396 1.0843 1.4055 1.4056 1.0865 1.0881 1.0868 1.1036 1.1035</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">10 10 18 14 14 19 7 7 7 8 8 20 8 8 9 5 5 9 5 5 6 6 6 7 3 3 6 7 7 14 9 9 16 8 8 17 4 4 11 10 10 17 12 12 14 13 13 15 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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">18 28 28 19 29 29 8 20 21 20 21 21 9 10 10 9 11 11 6 13 13 7 12 12 6 15 15 14 22 22 16 23 23 17 24 24 11 16 16 17 25 25 14 26 26 15 27 27 3 30 30 4 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">128.0156 117.0545 114.699 127.9614 115.8318 116.2068 101.7643 110.7397 110.7487 110.7484 110.7521 111.6839 108.6362 120.5244 130.8393 110.4864 128.0134 121.5002 110.4892 128.0059 121.5049 108.6238 130.8449 120.5313 123.0104 118.7306 118.259 117.9508 117.3159 124.7333 118.2574 124.9125 116.8039 117.9524 121.3152 120.7323 119.6402 119.5463 120.8135 120.9508 121.8626 117.1602 120.9468 118.8546 120.1975 120.8084 119.659 119.5312 129.5851 120.9081 109.5003 129.6424 120.883 109.4745</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">18 18 28 28 10 10 28 28 19 19 29 29 14 14 29 29 8 8 20 20 21 21 7 7 20 20 21 21 9 9 10 10 8 8 10 10 8 8 9 9 5 5 11 11 5 5 9 9 5 5 6 6 6 6 7 7 3 3 6 6 7 7 22 22 9 9 23 23 8 8 24 24 4 4 11 11 10 10 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">10 10 10 10 18 18 18 18 14 14 14 14 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">6 15 6 15 1 30 1 30 11 16 11 16 2 31 2 31 9 11 9 11 9 11 6 13 6 13 6 13 5 13 5 13 7 12 7 12 3 15 3 15 6 12 6 12 14 22 14 22 17 24 17 24 16 23 16 23 17 25 17 25 4 16 4 16 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-149.9934 29.991 24.154 -155.8615 -0.009 179.0519 -174.2724 4.7885 0.0502 -179.9918 -179.9653 -0.0073 0.0083 179.9955 -179.9762 0.0111 0.0105 179.9811 -117.7516 62.219 117.7807 -62.2487 -0.004 -179.9722 117.7519 -62.2164 -117.7717 62.26 -0.0037 179.967 -179.9674 0.0032 0.0105 -179.9687 179.9692 -0.0099 179.9809 -0.0036 0.0263 -179.9582 -0.0133 179.9684 -179.9861 -0.0044 -179.9533 0.0203 0.0144 179.988 179.9602 -0.1269 -0.0049 179.908 179.9579 1.8845 -0.0192 -178.0926 -179.9793 1.943 0.0059 -178.0718 179.9567 -0.0008 -0.0147 -179.9722 0.0328 -179.5938 178.2628 -1.3638 0.0072 179.5666 -179.9063 -0.3468 -179.9807 -0.3591 -0.0232 179.5984 -0.0078 -179.5679 178.1572 -1.4028</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= 8462 LenP2D= 28052.</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= 2.84D-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 14 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">0.00064 0.00779 0.00942 0.01404 0.01566 0.01620 0.01756 0.01777 0.01810 0.01824 0.01840 0.01956 0.01982 0.02012 0.02059 0.02071 0.02072 0.02098 0.02119 0.02159 0.02206 0.02219 0.02228 0.02299 0.04863 0.06120 0.07097 0.07363 0.08540 0.09244 0.11972 0.14939 0.15992 0.16000 0.16001 0.16002 0.16032 0.16049 0.16131 0.16360 0.21919 0.22035 0.22123 0.22475 0.22709 0.23007 0.23394 0.23829 0.23881 0.24420 0.24802 0.25282 0.29159 0.30262 0.30553 0.33153 0.33332 0.34107 0.34349 0.34402 0.35075 0.35200 0.35358 0.35522 0.36253 0.37032 0.37732 0.37923 0.40917 0.42955 0.43282 0.43676 0.44407 0.44737 0.44823 0.45864 0.46265 0.46860 0.46974 0.47395 0.47880 0.47952 0.49153 0.50805 0.53411 0.87114 0.94136</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.38572229D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00061541 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000026</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">2.38082 2.38205 2.69243 2.62874 1.92769 2.69322 2.62793 1.93482 2.86925 2.87225 2.09286 2.09283 2.70135 2.80366 2.69653 2.70829 2.64774 2.65298 2.68041 2.68673 2.68829 2.06354 2.66278 2.07016 2.67500 2.06980 2.68498 2.66690 2.06240 2.07411 2.07010 2.10727 2.10590 2.25547 2.02381 2.00391 2.24786 2.01936 2.01596 1.80014 1.94995 1.95052 1.95424 1.95407 1.85745 1.88878 2.07902 2.31538 1.92162 2.22175 2.13981 1.92439 2.23553 2.12327 1.88984 2.33355 2.05980 2.08314 2.11855 2.08149 2.06760 2.12768 2.08791 2.09510 2.15284 2.03524 2.06829 2.10903 2.10587 2.13931 2.05223 2.09164 2.09831 2.07603 2.10884 2.11243 2.08256 2.08819 2.11599 2.09326 2.07394 2.21442 2.13599 1.93277 2.20425 2.13961 1.93933 -3.13904 0.00327 0.00326 -3.13762 0.00000 -3.14147 3.14090 -0.00058 -0.00092 3.14035 3.14074 -0.00117 0.00030 -3.14131 -3.14136 0.00021 0.00040 3.14109 -2.10158 1.03911 2.10248 -1.04001 0.00057 -3.14119 2.09962 -1.04214 -2.09908 1.04235 -0.00130 3.14044 3.13998 -0.00146 0.00155 -3.13915 -3.13968 0.00281 -3.13969 0.00120 0.00149 -3.14080 -0.00119 3.13967 3.14125 -0.00107 -3.13987 0.00153 0.00071 -3.14107 -3.14081 0.00054 0.00060 -3.14124 3.14121 0.00107 0.00058 -3.13956 3.14076 -0.00094 -0.00012 3.14137 3.14139 0.00013 -0.00002 -3.14128 0.00023 -3.14120 3.14047 -0.00096 0.00052 -3.14151 -3.14083 0.00032 3.14131 -0.00045 -0.00060 3.14083 -0.00076 3.14127 3.14094 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00004 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00002 -0.00068 -0.00091 -0.00119 -0.00142 -0.00028 -0.00021 0.00023 0.00029 -0.00003 0.00007 -0.00004 0.00007 0.00008 -0.00004 0.00008 -0.00004 -0.00002 0.00013 0.00001 0.00016 0.00004 0.00019 -0.00018 -0.00011 -0.00016 -0.00009 -0.00018 -0.00011 0.00031 0.00024 0.00044 0.00037 -0.00031 -0.00058 -0.00048 -0.00074 -0.00069 -0.00047 -0.00052 -0.00029 0.00020 0.00042 0.00006 0.00027 -0.00022 -0.00019 -0.00005 -0.00002 -0.00012 -0.00014 -0.00004 -0.00006 0.00001 -0.00044 -0.00028 -0.00072 0.00046 0.00046 0.00023 0.00023 -0.00006 -0.00016 -0.00009 -0.00019 0.00007 -0.00002 0.00048 0.00039 -0.00021 -0.00010 -0.00018 -0.00008 0.00006 0.00015 0.00016 0.00024 0.00011 0.00001 0.00011 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">0.00002 -0.00001 0.00009 0.00005 0.00004 0.00002 0.00003 0.00000 0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00005 0.00002 0.00007 -0.00008 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00003 0.00002 -0.00010 0.00008 -0.00011 0.00014 -0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00015 0.00020 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00040 -0.00039 0.00003 0.00003 0.00034 0.00023 -0.00008 -0.00019 0.00026 0.00022 0.00020 0.00017 -0.00006 -0.00010 -0.00001 -0.00005 -0.00005 -0.00006 -0.00007 -0.00008 -0.00012 -0.00014 0.00006 -0.00002 0.00006 -0.00002 0.00010 0.00002 -0.00005 0.00003 -0.00013 -0.00006 0.00002 0.00011 0.00012 0.00021 0.00011 0.00010 0.00000 0.00000 0.00002 -0.00006 0.00003 -0.00005 0.00002 0.00004 0.00000 0.00002 0.00006 0.00008 -0.00003 -0.00001 -0.00005 0.00001 0.00005 0.00011 -0.00007 -0.00007 -0.00006 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00007 -0.00007 0.00007 0.00003 0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00001 -0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">0.00003 0.00000 0.00009 0.00001 0.00003 0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00010 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00003 0.00002 -0.00010 0.00007 -0.00012 0.00014 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00014 0.00018 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00006 -0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00108 -0.00130 -0.00116 -0.00139 0.00006 0.00002 0.00015 0.00010 0.00022 0.00029 0.00017 0.00024 0.00002 -0.00014 0.00008 -0.00008 -0.00006 0.00007 -0.00006 0.00008 -0.00008 0.00006 -0.00012 -0.00013 -0.00010 -0.00010 -0.00008 -0.00009 0.00026 0.00026 0.00031 0.00032 -0.00030 -0.00047 -0.00036 -0.00053 -0.00058 -0.00037 -0.00051 -0.00029 0.00022 0.00036 0.00009 0.00023 -0.00020 -0.00015 -0.00005 0.00000 -0.00006 -0.00007 -0.00007 -0.00007 -0.00005 -0.00043 -0.00023 -0.00061 0.00040 0.00039 0.00017 0.00017 -0.00006 -0.00013 -0.00011 -0.00018 0.00006 -0.00003 0.00041 0.00032 -0.00014 -0.00007 -0.00013 -0.00007 0.00006 0.00015 0.00013 0.00022 0.00008 0.00002 0.00009 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">2.38084 2.38206 2.69253 2.62875 1.92771 2.69325 2.62793 1.93483 2.86927 2.87228 2.09285 2.09283 2.70135 2.80362 2.69650 2.70827 2.64775 2.65297 2.68042 2.68673 2.68830 2.06354 2.66278 2.07016 2.67501 2.06980 2.68498 2.66692 2.06238 2.07411 2.07010 2.10726 2.10591 2.25555 2.02370 2.00394 2.24788 2.01935 2.01596 1.80014 1.94997 1.95049 1.95422 1.95408 1.85747 1.88879 2.07908 2.31532 1.92161 2.22182 2.13976 1.92437 2.23558 2.12323 1.88986 2.33345 2.05987 2.08302 2.11870 2.08146 2.06759 2.12769 2.08791 2.09506 2.15271 2.03542 2.06829 2.10904 2.10585 2.13930 2.05221 2.09167 2.09830 2.07607 2.10882 2.11242 2.08258 2.08819 2.11601 2.09325 2.07393 2.21448 2.13593 1.93277 2.20426 2.13961 1.93932 -3.14012 0.00197 0.00210 -3.13900 0.00007 -3.14145 3.14104 -0.00047 -0.00069 3.14064 3.14091 -0.00094 0.00032 -3.14145 -3.14129 0.00013 0.00034 3.14116 -2.10164 1.03918 2.10240 -1.03996 0.00045 -3.14132 2.09952 -1.04225 -2.09916 1.04226 -0.00105 3.14071 3.14029 -0.00114 0.00125 -3.13962 -3.14004 0.00228 -3.14028 0.00083 0.00098 -3.14109 -0.00097 3.14003 3.14134 -0.00084 -3.14007 0.00138 0.00066 -3.14107 -3.14087 0.00048 0.00053 -3.14131 3.14116 0.00064 0.00035 -3.14018 3.14115 -0.00055 0.00005 3.14153 3.14133 0.00000 -0.00013 -3.14146 0.00029 -3.14123 3.14088 -0.00064 0.00039 -3.14158 -3.14096 0.00026 3.14137 -0.00030 -0.00047 3.14105 -0.00068 3.14129 3.14103 -0.00020</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">0.000043 0.000009 0.004548 0.000616</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">-3.498143e-08</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 4 5 5 5 5 6 6 6 7 7 8 9 10 11 11 12 12 13 13 14 15 15 16 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">18 19 10 18 28 14 19 29 7 8 20 21 8 9 10 9 11 13 12 15 14 22 16 23 17 24 16 17 25 26 27 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2599 1.2605 1.4248 1.3911 1.0201 1.4252 1.3906 1.0239 1.5183 1.5199 1.1075 1.1075 1.4295 1.4836 1.4269 1.4332 1.4011 1.4039 1.4184 1.4218 1.4226 1.092 1.4091 1.0955 1.4155 1.0953 1.4208 1.4113 1.0914 1.0976 1.0954 1.1151 1.1144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">10 10 18 14 14 19 7 7 7 8 8 20 8 8 9 5 5 9 5 5 6 6 6 7 3 3 6 7 7 14 9 9 16 8 8 17 4 4 11 10 10 17 12 12 14 13 13 15 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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">18 28 28 19 29 29 8 20 21 20 21 21 9 10 10 9 11 11 6 13 13 7 12 12 6 15 15 14 22 22 16 23 23 17 24 24 11 16 16 17 25 25 14 26 26 15 27 27 3 30 30 4 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">129.2288 115.9555 114.8157 128.7928 115.701 115.5062 103.1407 111.7238 111.7566 111.9695 111.9602 106.424 108.2193 119.119 132.6617 110.101 127.2971 122.6019 110.2592 128.0865 121.6543 108.2799 133.7025 118.0176 119.3554 121.3842 119.2604 118.4645 121.9072 119.6283 120.0405 123.3489 116.6105 118.5045 120.8383 120.6572 122.5736 117.5843 119.8421 120.2246 118.9476 120.8279 121.0333 119.322 119.6447 121.2371 119.935 118.8279 126.877 122.3833 110.7397 126.2941 122.5906 111.1153</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">18 18 28 28 10 10 28 28 19 19 29 29 14 14 29 29 8 8 20 20 21 21 7 7 20 20 21 21 9 9 10 10 8 8 10 10 8 8 9 9 5 5 11 11 5 5 9 9 5 5 6 6 6 6 7 7 3 3 6 6 7 7 22 22 9 9 23 23 8 8 24 24 4 4 11 11 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">10 10 10 10 18 18 18 18 14 14 14 14 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">6 15 6 15 1 30 1 30 11 16 11 16 2 31 2 31 9 11 9 11 9 11 6 13 6 13 6 13 5 13 5 13 7 12 7 12 3 15 3 15 6 12 6 12 14 22 14 22 17 24 17 24 16 23 16 23 17 25 17 25 4 16 4 16 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-179.8537 0.1873 0.1867 -179.7723 0.0002 -179.9932 179.9602 -0.0332 -0.0526 179.9288 179.9514 -0.0672 0.0172 -179.9839 -179.9867 0.0122 0.0231 179.9712 -120.4117 59.5364 120.4635 -59.5884 0.0328 -179.9769 120.2993 -59.7103 -120.2683 59.7221 -0.0747 179.9342 179.9074 -0.0837 0.0885 -179.8603 -179.8902 0.161 -179.8913 0.0686 0.0856 -179.9545 -0.0683 179.8898 179.9806 -0.0613 -179.9013 0.0879 0.0409 -179.9699 -179.9551 0.0311 0.0343 -179.9795 179.978 0.0611 0.033 -179.8838 179.9521 -0.0539 -0.007 179.9871 179.9885 0.0075 -0.001 -179.9821 0.0132 -179.9773 179.9356 -0.055 0.0299 -179.9952 -179.9563 0.0185 179.9837 -0.0258 -0.0344 179.9561 -0.0435 179.9813 179.9626</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="-4.7077"
                                 y3="1.9398"
                                 z3="0.6932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.3460"
                                 y3="-0.9199"
                                 z3="0.2188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.6104"
                                 y3="1.5568"
                                 z3="-0.3357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.2352"
                                 y3="1.1579"
                                 z3="-0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4701"
                                 y3="-2.1532"
                                 z3="0.1153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1440"
                                 y3="-0.3832"
                                 z3="-0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.1381"
                                 y3="-0.7969"
                                 z3="0.0270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9951"
                                 y3="-1.7825"
                                 z3="0.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.1696"
                                 y3="0.2239"
                                 z3="-0.1024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4035"
                                 y3="0.1838"
                                 z3="-0.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4914"
                                 y3="-0.5096"
                                 z3="0.0607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5545"
                                 y3="1.5506"
                                 z3="-0.1996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0912"
                                 y3="-2.6270"
                                 z3="0.0467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8790"
                                 y3="0.8280"
                                 z3="-0.0371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5151"
                                 y3="-0.6638"
                                 z3="-0.1830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.9204"
                                 y3="1.8478"
                                 z3="-0.1657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3605"
                                 y3="-2.0551"
                                 z3="-0.0564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.6993"
                                 y3="2.3041"
                                 z3="0.1048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.3223"
                                 y3="0.2985"
                                 z3="0.1144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.6877"
                                 y3="-2.6304"
                                 z3="1.0752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.7651"
                                 y3="-2.7860"
                                 z3="-0.7267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1723"
                                 y3="-1.3417"
                                 z3="0.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.1234"
                                 y3="2.3863"
                                 z3="-0.2710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.9733"
                                 y3="-3.7006"
                                 z3="0.1428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.5278"
                                 y3="-0.2850"
                                 z3="-0.2898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.2334"
                                 y3="2.8876"
                                 z3="-0.2346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.2403"
                                 y3="-2.6931"
                                 z3="-0.0459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8522"
                                 y3="2.1020"
                                 z3="-0.7200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.4522"
                                 y3="2.1492"
                                 z3="-0.0810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.5395"
                                 y3="3.3681"
                                 z3="-0.1409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.2573"
                                 y3="0.8845"
                                 z3="0.1053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" 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/c18-8-16-12-4-5-13-11(7-12)6-10-2-1-3-14(15(10)13)17-9-19/h1-5,7-9,16-17H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,15,16,12,5,11,19,18,8,7,14,9,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s3s6;s7;s9;s8;s4s11;s10;s12s14;s13s15;s1s3;s2s4;s5;s5;s11;s12;s13;s15;s16;s17;s3;s4;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 10.463261 0.000000 2.367275 8.351396 0.000000 9.004205 2.366784 6.865134 0.000000 6.625423 5.030521 4.843241 5.015384 0.000000 4.328506 6.520279 2.442625 5.596508 2.405714 0.000000 6.488970 4.214064 4.441025 3.662562 1.514454 2.323139 0.000000 5.300149 6.402577 3.726517 6.000224 1.514343 1.412919 2.349892 0.000000 5.231190 5.310985 3.091836 4.172619 2.405888 1.447112 1.413071 2.323198 0.000000 3.034248 7.839377 1.394279 6.712852 3.718098 1.385025 3.682438 2.429507 2.575615 0.000000 7.630639 2.888266 5.518651 2.413678 2.605774 3.641442 1.383871 3.711816 2.440365 4.951114 0.000000 5.351571 5.407116 3.167831 3.706649 3.718120 2.575487 2.429546 3.682284 1.384821 3.258526 2.839676 0.000000 5.302801 7.632546 4.233200 7.372353 2.605657 2.440354 3.711877 1.383946 3.641576 2.839623 5.048148 4.951034 0.000000 7.702432 3.034259 5.545613 1.396094 3.835828 4.201948 2.382256 4.671902 2.776698 5.324407 1.396056 2.439643 6.053671 0.000000 2.994788 8.873901 2.402678 7.963484 4.264870 2.388868 4.659838 2.764645 3.790979 1.398124 6.013419 4.633086 2.436064 6.567440 0.000000 6.684152 4.420717 4.543317 2.420695 4.265013 3.790963 2.764700 4.659812 2.388799 4.633236 2.436110 1.398270 6.013475 1.405505 5.987745 0.000000 4.282064 8.784507 3.699524 8.247458 3.835701 2.776804 4.671983 2.382294 4.202090 2.439627 6.053678 5.324359 1.396002 6.873427 1.405576 6.567532 0.000000 1.223029 9.603365 1.392193 8.017627 6.103403 3.714274 5.746537 4.901033 4.397562 2.504631 6.800266 4.330732 5.187013 6.743370 2.987505 5.644680 4.375317 0.000000 10.179871 1.223094 8.044479 1.390989 5.436421 6.505889 4.326092 6.651988 5.157798 7.733412 2.944470 4.939460 7.970139 2.504603 8.894611 3.748561 8.997756 9.241850 0.000000 7.081172 5.035771 5.513687 5.301412 1.093836 3.130764 2.159469 2.159480 3.130846 4.373117 2.963163 4.373056 2.963125 4.242586 4.807714 4.807667 4.242571 6.673585 5.566068 0.000000 7.368910 5.035965 5.514235 5.302391 1.093812 3.130916 2.159563 2.159508 3.131113 4.373540 2.963462 4.373590 2.963423 4.243244 4.808269 4.808486 4.243123 6.821391 5.566836 1.810261 0.000000 8.552493 2.214982 6.487552 2.721375 2.821803 4.429577 2.110194 4.193029 3.396625 5.792585 1.079915 3.917756 5.419378 2.198441 6.730504 3.441999 6.575255 7.779073 2.704624 2.944226 2.944464 0.000000 4.705832 6.409774 2.622485 4.536142 4.594402 2.956143 3.436997 4.268919 2.188664 3.170760 3.915794 1.078444 5.395030 3.390784 4.562289 2.116173 5.500082 3.596532 5.844920 5.257130 5.267806 4.994682 0.000000 6.292376 7.830084 5.317435 7.884963 2.892301 3.428568 4.257428 2.156610 4.478152 3.923943 5.488421 5.837989 1.084321 6.639684 3.421322 6.785338 2.161406 6.247955 8.319819 3.015894 3.015188 5.660562 6.375242 0.000000 2.438932 9.907255 2.659089 8.885532 5.351008 3.390178 5.697791 3.849506 4.728601 2.176917 7.031534 5.404381 3.396353 7.494219 1.086488 6.792902 2.133148 2.746918 9.875643 5.879249 5.870321 7.785371 5.151207 4.287066 0.000000 7.066683 4.938715 5.024306 2.655433 5.351759 4.703334 3.852747 5.683139 3.372246 5.367684 3.419756 2.146509 7.013709 2.167431 6.757245 1.088072 7.466844 5.970979 4.045558 5.878188 5.881140 4.350352 2.409799 7.825799 7.468752 0.000000 4.714710 9.752510 4.560944 9.309452 4.743980 3.863469 5.703339 3.371188 5.287655 3.417156 7.077769 6.404898 2.152109 7.942459 2.159345 7.654303 1.086831 5.028658 10.020912 5.054303 5.052341 7.537640 6.542159 2.487962 2.437435 8.549188 0.000000 3.190192 7.863034 1.009850 6.201416 4.919099 2.655942 4.231256 4.046252 2.827784 2.060254 5.128041 2.523304 4.796706 4.947088 3.271583 3.821567 4.471780 2.032958 7.444615 5.662989 5.544623 6.154841 1.808640 5.867645 3.611326 4.188664 5.399113 0.000000 9.194944 3.210628 7.091976 1.017541 5.865688 6.142569 4.435587 6.718752 4.695519 7.133006 3.306665 3.945181 8.102128 2.054861 8.449926 2.551084 8.872149 8.155088 2.054348 6.192967 6.194177 3.726048 4.585677 8.692370 9.306413 2.343481 9.950309 6.336877 0.000000 2.024958 9.872611 2.044989 8.083882 6.828417 4.451050 6.265410 5.747057 4.862602 3.381551 7.172793 4.479686 6.170413 6.903624 4.032194 5.667666 5.426811 1.103631 9.381851 7.438422 7.532973 8.205001 3.556768 7.245688 3.787354 5.793620 6.102319 2.187544 8.084341 0.000000 11.031342 2.024650 8.904076 2.043532 6.536008 7.512071 5.388826 7.727704 6.126959 8.694778 4.015907 5.749659 9.057125 3.381772 9.898492 4.450853 10.058304 10.057293 1.103496 6.657002 6.658007 3.804783 6.565846 9.421641 10.855515 4.507739 11.091514 8.241809 2.211913 10.109707 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8386962 0.2032828 0.1652406</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-10.00505 -9.96351 -9.95090 -9.92110 -9.92075 -9.91806 -9.91715 -9.91298 -9.91262 -9.91007 -9.90465 -9.90307 -9.89965 -9.89909 -0.98493 -0.97649 -0.89118 -0.88405 -0.82412 -0.78298 -0.74111 -0.71481 -0.69389 -0.67100 -0.64184 -0.61805 -0.59400 -0.57060 -0.55770 -0.54879 -0.51831 -0.50930 -0.49420 -0.46694 -0.45990 -0.44755 -0.42925 -0.41973 -0.41598 -0.40191 -0.40088 -0.39854 -0.38506 -0.37916 -0.37217 -0.36575 -0.35768 -0.34631 -0.33810 -0.33473 -0.32430 -0.31265 -0.30682 -0.29565 -0.27456 -0.24238 -0.23981 -0.22172 -0.21620 -0.20722 -0.19030</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.07259 -0.05505 -0.04368 -0.03360 -0.00693 0.01140 0.03410 0.03867 0.08245 0.08471 0.10034 0.10901 0.11029 0.11725 0.12630 0.14053 0.14137 0.14689 0.14922 0.16595 0.17221 0.18910 0.19180 0.19862 0.20923 0.22041 0.22209 0.22494 0.23441 0.23787 0.24248 0.25233 0.25666 0.25922 0.26931 0.27543 0.28013 0.28163 0.29334 0.29850 0.30334 0.30599 0.31229 0.32099 0.32279 0.33457 0.34277 0.34847 0.35973 0.36444 0.37126 0.37642 0.38126 0.38703 0.39506 0.39787 0.40337 0.40464 0.41611 0.42336 0.43858 0.44292 0.44649 0.45408 0.45981 0.46780 0.48329 0.51052 0.51397 0.52359 0.53435 0.53851 0.54182 0.54966 0.57046 0.57905 0.59421 0.59706 0.60975 0.62537 0.63201 0.64615 0.66236 0.67680 0.70096 0.70933 0.72760 0.73006 0.73262 0.74529 0.76026 0.76951 0.78885 0.81624 0.83474 0.84031 0.85730 0.87484 0.89172 0.91510 0.92910 0.93441 0.95818 0.96761 0.98086 0.98738 1.01006 1.01576 1.06998 1.08989 1.10103 1.11730 1.12776 1.13633 1.14277 1.16606 1.18622 1.21503 1.22919 1.24056 1.28534 1.34981 1.39501 1.41264 1.42896 1.47156 1.48442 1.61857 1.65474 22.26509 22.40914 22.41665 22.46039 22.54442 22.58468 22.60246 22.62569 22.65309 22.68608 22.71450 22.74065 22.76915 22.82186 22.84631 31.47217 31.48391 41.50363 41.50908</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">-18.75835 -18.75064 -14.05756 -14.04687 -10.01183 -10.00505 -9.96351 -9.95090 -9.92110 -9.92075 -9.91806 -9.91715 -9.91298 -9.91262 -9.91007 -9.90465 -9.90307 -9.89965 -9.89909 -0.98493 -0.97649 -0.89118 -0.88405 -0.82412 -0.78298 -0.74111 -0.71481 -0.69389 -0.67100 -0.64184 -0.61805 -0.59400 -0.57060 -0.55770 -0.54879 -0.51831 -0.50930 -0.49420 -0.46694 -0.45990 -0.44755 -0.42925 -0.41973 -0.41598 -0.40191 -0.40088 -0.39854 -0.38506 -0.37916 -0.37217 -0.36575 -0.35768 -0.34631 -0.33810 -0.33473 -0.32430 -0.31265 -0.30682 -0.29565 -0.27456 -0.24238 -0.23981 -0.22172 -0.21620 -0.20722 -0.19030 -0.07259 -0.05505 -0.04368 -0.03360 -0.00693 0.01140 0.03410 0.03867 0.08245 0.08471 0.10034 0.10901 0.11029 0.11725 0.12630 0.14053 0.14137 0.14689 0.14922 0.16595 0.17221 0.18910 0.19180 0.19862 0.20923 0.22041 0.22209 0.22494 0.23441 0.23787 0.24248 0.25233 0.25666 0.25922 0.26931 0.27543 0.28013 0.28163 0.29334 0.29850 0.30334 0.30599 0.31229 0.32099 0.32279 0.33457 0.34277 0.34847 0.35973 0.36444 0.37126 0.37642 0.38126 0.38703 0.39506 0.39787 0.40337 0.40464 0.41611 0.42336 0.43858 0.44292 0.44649 0.45408 0.45981 0.46780 0.48329 0.51052 0.51397 0.52359 0.53435 0.53851 0.54182 0.54966 0.57046 0.57905 0.59421 0.59706 0.60975 0.62537 0.63201 0.64615 0.66236 0.67680 0.70096 0.70933 0.72760 0.73006 0.73262 0.74529 0.76026 0.76951 0.78885 0.81624 0.83474 0.84031 0.85730 0.87484 0.89172 0.91510 0.92910 0.93441 0.95818 0.96761 0.98086 0.98738 1.01006 1.01576 1.06998 1.08989 1.10103 1.11730 1.12776 1.13633 1.14277 1.16606 1.18622 1.21503 1.22919 1.24056 1.28534 1.34981 1.39501 1.41264 1.42896 1.47156 1.48442 1.61857 1.65474 22.26509 22.40914 22.41665 22.46039 22.54442 22.58468 22.60246 22.62569 22.65309 22.68608 22.71450 22.74065 22.76915 22.82186 22.84631 31.47217 31.48391 41.50363 41.50908</array>
                     <matrix cols="214"
                             dataType="xsd:double"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="0.804798"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.620452"
                                 y3="-0.699461"
                                 z3="-0.050931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.008523"
                                 y3="1.858302"
                                 z3="-0.086838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.427622"
                                 y3="-2.095857"
                                 z3="0.016631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.840146"
                                 y3="2.337231"
                                 z3="-0.193689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.454266"
                                 y3="0.330888"
                                 z3="0.025981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.719425"
                                 y3="-2.712173"
                                 z3="0.986499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.741946"
                                 y3="-2.79257"
                                 z3="-0.785409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.252361"
                                 y3="-1.353225"
                                 z3="0.069451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.04325"
                                 y3="2.454926"
                                 z3="-0.138862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.989767"
                                 y3="-3.741507"
                                 z3="0.111345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.625167"
                                 y3="-0.274583"
                                 z3="-0.084457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.353194"
                                 y3="2.899573"
                                 z3="-0.127041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.306053"
                                 y3="-2.750088"
                                 z3="0.035216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.808601"
                                 y3="2.140675"
                                 z3="-0.162486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.539454"
                                 y3="2.164654"
                                 z3="-0.067985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.612206"
                                 y3="3.427684"
                                 z3="-0.243103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.397758"
                                 y3="0.923778"
                                 z3="0.012526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" 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/c18-8-16-12-4-5-13-11(7-12)6-10-2-1-3-14(15(10)13)17-9-19/h1-5,7-9,16-17H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,15,16,12,5,11,19,18,8,7,14,9,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s3s6;s7;s9;s8;s4s11;s10;s12s14;s13s15;s1s3;s2s4;s5;s5;s11;s12;s13;s15;s16;s17;s3;s4;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 10.841184 0.000000 2.371877 8.497010 0.000000 9.389473 2.366021 7.021593 0.000000 6.809377 5.140079 4.876351 5.108746 0.000000 4.456466 6.653529 2.461599 5.733330 2.420397 0.000000 6.725317 4.307026 4.497857 3.752949 1.518344 2.364104 0.000000 5.439232 6.525696 3.763179 6.122556 1.519931 1.429491 2.380098 0.000000 5.439622 5.412122 3.134445 4.275336 2.419716 1.483635 1.433163 2.360254 0.000000 3.049681 8.023925 1.424774 6.911988 3.763732 1.426943 3.770914 2.462692 2.665834 0.000000 7.925497 2.951811 5.611062 2.497601 2.616618 3.707330 1.401124 3.753990 2.486154 5.072280 0.000000 5.654040 5.439384 3.293403 3.739542 3.747391 2.668519 2.444515 3.761822 1.418413 3.430715 2.855280 0.000000 5.396666 7.767529 4.285779 7.511430 2.629374 2.474011 3.759487 1.403894 3.701326 2.861097 5.103203 5.062173 0.000000 8.055123 3.031161 5.683347 1.425192 3.878033 4.308438 2.426291 4.754970 2.851663 5.497653 1.422584 2.463440 6.154675 0.000000 2.949906 9.068741 2.482179 8.175057 4.325180 2.457803 4.761812 2.817509 3.900661 1.421756 6.140834 4.823364 2.463208 6.750331 0.000000 7.028794 4.427121 4.684006 2.434184 4.304021 3.894923 2.797402 4.745611 2.449185 4.813080 2.460508 1.409080 6.125132 1.420830 6.182944 0.000000 4.300536 8.948775 3.767440 8.422976 3.880358 2.829749 4.748065 2.423109 4.288802 2.456245 6.144242 5.478546 1.415547 7.015616 1.411265 6.722927 0.000000 1.259873 9.845981 1.391072 8.265925 6.216026 3.796388 5.888905 5.001705 4.518087 2.543997 6.984878 4.529129 5.284798 6.972729 3.047973 5.869218 4.457205 0.000000 10.591877 1.260528 8.220613 1.390641 5.584469 6.676282 4.459876 6.816574 5.292085 7.957808 3.064486 4.991234 8.149950 2.539377 9.133348 3.770792 9.207449 9.511034 0.000000 7.451628 5.130919 5.591525 5.397898 1.107493 3.185017 2.185567 2.190028 3.183087 4.455486 2.975113 4.435195 2.995403 4.291883 4.895079 4.868579 4.303312 6.904999 5.709775 0.000000 7.451074 5.132293 5.589777 5.399589 1.107477 3.184712 2.185965 2.189902 3.183736 4.454389 2.975921 4.436839 2.995318 4.293477 4.893984 4.870609 4.302787 6.903663 5.711419 1.773874 0.000000 8.890083 2.232895 6.614843 2.741314 2.911898 4.545627 2.184699 4.298711 3.481445 5.955593 1.091978 3.947191 5.536340 2.179932 6.904886 3.447531 6.721344 7.999523 2.772457 3.017197 3.017397 0.000000 5.007959 6.450579 2.762910 4.571542 4.637505 3.049772 3.465627 4.360193 2.218195 3.351808 3.948938 1.095483 5.523738 3.428583 4.770142 2.137390 5.673427 3.799116 5.895879 5.342940 5.345163 5.040482 0.000000 6.405259 7.948705 5.381067 8.007622 2.914183 3.468134 4.296859 2.178772 4.536419 3.956380 5.526021 5.940572 1.095289 6.722327 3.455359 6.883564 2.187364 6.361446 8.485595 3.027399 3.027690 5.760690 6.499793 0.000000 2.206550 10.092167 2.704628 9.079598 5.415106 3.442172 5.789679 3.908881 4.817098 2.171297 7.149172 5.571438 3.453520 7.661884 1.091374 6.968145 2.182056 2.729425 10.098206 5.971051 5.969715 7.952522 5.333586 4.359270 0.000000 7.441158 4.924679 5.188530 2.641816 5.400471 4.819094 3.894967 5.781298 3.439664 5.566073 3.453142 2.169083 7.140535 2.183140 6.974473 1.097570 7.641518 6.219174 4.029666 5.949862 5.952316 4.351253 2.437374 7.938644 7.666459 0.000000 4.703844 9.919312 4.643130 9.489815 4.795678 3.925103 5.784954 3.419634 5.382581 3.440641 7.171095 6.569643 2.179767 8.089394 2.163919 7.818314 1.095448 5.113735 10.235054 5.114862 5.114443 7.686483 6.730079 2.520692 2.498856 8.734447 0.000000 3.220422 7.879411 1.020087 6.227596 4.856494 2.591417 4.167243 4.013068 2.735530 2.083934 5.096506 2.496941 4.812718 4.954090 3.370700 3.828302 4.538889 2.041270 7.487329 5.591173 5.588401 6.154224 1.793259 5.891338 3.711145 4.230570 5.495081 0.000000 9.563492 3.226172 7.230157 1.023865 5.945945 6.260836 4.510712 6.826522 4.777389 7.315996 3.382910 3.956183 8.229118 2.084493 8.647977 2.549474 9.035121 8.382319 2.051441 6.283947 6.285685 3.748463 4.592434 8.805999 9.483692 2.307233 10.119700 6.348804 0.000000 2.082223 10.055017 2.068140 8.271702 6.909484 4.513114 6.364950 5.830984 4.939825 3.439129 7.310522 4.622073 6.269580 7.079601 4.131625 5.837806 5.532724 1.115118 9.584544 7.613987 7.612116 8.371205 3.700618 7.359025 3.841619 5.989855 6.222842 2.217179 8.250786 0.000000 11.460114 2.084243 9.091074 2.071791 6.694174 7.692413 5.532893 7.902341 6.271200 8.930863 4.148943 5.811333 9.247433 3.439961 10.149061 4.488718 10.278925 10.337071 1.114394 6.812651 6.814407 3.883491 6.622228 9.598188 11.088297 4.503525 11.316774 8.297939 2.235967 10.321544 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8417320 0.1923733 0.1567405</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="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= 8407 LenP2D= 27736.</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= 3.03D-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">-837.341702623834</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.157364189246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.184338434588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.561451503361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404087314116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.629291347237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067839843875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.685604053640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056312706403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687501172349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001897118709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687878748796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377576447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687964134526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085385730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687975955327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011820800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687954495258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021460069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687954374026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000121232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687954870520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000496495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687954956708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687954997823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687955001938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687955001970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687955001976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.687955002003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-837.687955002</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">8.348908035903e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.551960699635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.579744801763e+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=   983040000 MDV=   718254918</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   718254918 LenY=   718208681</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">1.21004988e+00 1.19266510e+00 -7.55475032e-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">-0.038703977 -0.022146156 0.021812841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005986397 -0.051393537 0.004076999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003506893 0.014357803 0.001288856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010785844 0.002659656 0.000214367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005279061 0.014013832 -0.001538975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011664954 -0.004491918 0.000643201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000257999 -0.004021262 -0.000131742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007838557 -0.005398435 -0.000155614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010202877 -0.006249731 0.000144523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021655585 -0.004935483 0.001055230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011603536 -0.020478122 0.001268613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014224182 0.012740540 0.000085840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001649237 -0.009779997 0.001518936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003963497 0.000834951 -0.000144705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018231464 -0.015703185 -0.001446899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353650 0.008603817 -0.000719328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010006788 0.003074846 -0.000338700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033198520 0.020908259 -0.019626029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009687590 0.050319596 -0.003812959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004058118 -0.008207127 0.003402813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004397012 -0.008814979 -0.001574934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011764884 0.000261173 0.000513343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007185579 0.006645530 -0.000102529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001129094 -0.007397390 0.000753003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001598827 0.005838381 0.001273789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003750556 0.005659177 -0.000294652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005540043 -0.002198634 -0.000094829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005437237 0.005888082 -0.004445789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004219103 0.003917945 -0.000125925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423621 0.008972644 -0.003272343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007213372 0.006519726 -0.000226402</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051393537</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012234046</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">-837.706578309867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706611791432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033481565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706611904138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706611871251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706611947851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706611949208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706611949301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706611949294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706611949318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-837.706611949</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.336712396950e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.507065996994e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.557993659221e+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=   983040000 MDV=   718254918</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   718254918 LenY=   718208681</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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-18.757685 -18.751440 -14.063636 -14.055067 -10.015603 -10.009082 -9.971461 -9.962945 -9.931392 -9.930883 -9.928544 -9.927246 -9.925399 -9.920766 -9.916072 -9.914387 -9.909782 -9.906869 -9.903029 -0.966219 -0.959649 -0.882754 -0.876058 -0.816937 -0.777297 -0.738145 -0.709267 -0.690299 -0.670627 -0.639399 -0.617006 -0.592739 -0.567144 -0.556407 -0.545664 -0.515417 -0.506808 -0.494492 -0.466637 -0.458947 -0.446729 -0.428025 -0.415824 -0.411977 -0.402293 -0.393610 -0.392627 -0.384909 -0.380846 -0.372047 -0.366207 -0.357405 -0.342626 -0.339388 -0.328587 -0.324945 -0.316330 -0.306845 -0.290402 -0.275620 -0.242239 -0.240001 -0.221310 -0.214277 -0.209020 -0.192083 -0.080635 -0.061244 -0.049844 -0.041238 -0.011374 0.002259 0.025279 0.033376 0.074350 0.078980 0.096395 0.100578 0.104077 0.107273 0.120109 0.129021 0.133103 0.141028 0.143167 0.160444 0.162590 0.177246 0.185443 0.191001 0.206859 0.207892 0.213458 0.225304 0.232769 0.238092 0.238516 0.249013 0.251064 0.253050 0.261984 0.268628 0.271357 0.278654 0.280617 0.285018 0.298172 0.302830 0.309090 0.315469 0.321115 0.333577 0.336655 0.342908 0.346913 0.353656 0.360201 0.366485 0.368882 0.379708 0.384134 0.390003 0.390931 0.399539 0.409223 0.410616 0.431912 0.433396 0.438488 0.443592 0.447330 0.455424 0.473317 0.489294 0.498256 0.516031 0.519414 0.526452 0.536949 0.544931 0.549750 0.574908 0.581770 0.589766 0.600580 0.603193 0.616777 0.624548 0.633429 0.655785 0.692212 0.699294 0.711027 0.723851 0.724175 0.729171 0.736592 0.752198 0.785524 0.807658 0.829160 0.833160 0.857127 0.869449 0.900576 0.915699 0.924963 0.941698 0.950826 0.963293 0.969952 0.997938 1.012382 1.045107 1.068555 1.084264 1.096625 1.106366 1.121096 1.124890 1.148286 1.169655 1.191550 1.216210 1.230603 1.296162 1.306637 1.365058 1.390854 1.417471 1.418590 1.460853 1.491270 1.641771 1.666323 22.260584 22.393816 22.403678 22.451644 22.540800 22.571809 22.594076 22.619261 22.648860 22.673043 22.699534 22.724652 22.750567 22.792036 22.808036 31.462881 31.480585 41.498400 41.509670</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">29.118003 29.117912 22.044718 22.044418 15.958102 15.958038 15.956753 15.955744 15.953989 15.953672 15.954506 15.952834 15.952192 15.953145 15.955086 15.952671 15.955601 15.954359 15.954123 2.498866 2.505669 2.109858 2.095001 1.514580 1.550182 1.549780 1.628477 1.663594 1.695138 1.547818 1.649823 1.691140 1.426195 1.530618 1.517562 1.633090 1.302159 1.496408 1.329179 1.422717 1.514231 1.508540 1.312713 0.917641 1.430662 1.369280 1.311374 1.312082 1.451703 1.755114 2.061399 2.096425 1.600435 1.193166 1.262979 1.445328 1.517974 1.501678 1.464200 1.589404 1.444719 1.174876 2.316724 2.315728 1.429815 1.533710 1.675548 1.583990 1.648898 1.777806 1.891151 1.702289 1.355224 1.295927 1.707643 1.226822 1.271915 1.651873 1.220506 1.610243 1.336320 1.920954 1.426036 1.333674 1.266672 1.285519 1.237759 1.467844 1.655470 1.154194 1.469577 1.447002 1.691360 1.660319 1.424631 1.200330 1.635343 1.234099 1.481064 1.753433 1.841299 1.201469 1.553347 2.433307 1.226542 1.846995 1.787429 1.220174 1.648534 1.713651 1.425316 1.703291 1.780509 1.355665 1.593114 1.956151 1.835109 1.473116 1.882328 2.150470 2.177132 1.417381 1.953181 1.461024 1.955738 1.787504 2.497074 1.530851 2.396679 2.208326 2.239540 1.525797 1.525920 3.148977 2.932992 1.610750 2.578027 2.224431 1.771564 2.355271 2.584774 2.474580 2.346288 1.865710 2.396659 1.969385 2.706105 3.145270 2.932005 2.658103 2.392921 2.529062 2.526366 2.205393 2.656739 2.650512 2.682311 2.633078 2.608278 2.462697 2.591885 2.633455 2.424955 2.660524 2.836584 2.842011 2.853791 2.841554 2.785991 2.885681 2.937906 2.931175 2.811891 2.836597 2.708757 2.677870 2.601269 2.798142 2.868445 2.763474 3.084188 2.845472 2.841835 2.982178 3.093701 2.862493 2.967818 3.084365 3.383722 3.628460 3.044395 3.304314 3.039176 4.787008 4.824666 57.411901 57.395336 57.396094 57.407160 57.411247 57.408274 57.409412 57.408535 57.410637 57.400361 57.389749 57.397636 57.399793 57.386763 57.381827 80.073151 80.072613 105.849268 105.848274</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.336712396950D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3583.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 05:43:53 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.205312 -0.218048 -0.411621 -0.411234 -0.689071 -0.004451 0.301626 0.316714 0.240524 0.325886 -0.592756 -0.353994 -0.458223 0.508480 -0.363901 -0.519082 -0.242014 -0.087273 -0.083393 0.255858 0.254189 0.324740 0.203427 0.251998 0.273561 0.225246 0.233133 0.297635 0.306444 0.154214 0.166698</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-10.00908 -9.97146 -9.96294 -9.93139 -9.93088 -9.92854 -9.92725 -9.92540 -9.92077 -9.91607 -9.91439 -9.90978 -9.90687 -9.90303 -0.96622 -0.95965 -0.88275 -0.87606 -0.81694 -0.77730 -0.73815 -0.70927 -0.69030 -0.67063 -0.63940 -0.61701 -0.59274 -0.56714 -0.55641 -0.54566 -0.51542 -0.50681 -0.49449 -0.46664 -0.45895 -0.44673 -0.42802 -0.41582 -0.41198 -0.40229 -0.39361 -0.39263 -0.38491 -0.38085 -0.37205 -0.36621 -0.35741 -0.34263 -0.33939 -0.32859 -0.32495 -0.31633 -0.30684 -0.29040 -0.27562 -0.24224 -0.24000 -0.22131 -0.21428 -0.20902 -0.19208</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               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">1.13254 0.85919 0.97567 0.86359 1.06830 1.29409 1.00830 0.24630 0.41562 0.38340 1.13254 0.85920 0.97554 0.86536 1.32226 1.03933 1.00904 0.44891 0.21431 0.38355 1.15916 0.83109 0.82763 0.73109 0.99229 0.97684 1.14811 0.12819 0.12407 0.47881 1.15917 0.83110 0.82810 0.73273 0.97364 0.98813 1.15304 0.10157 0.16616 0.47820 1.17419 0.81412 0.71998 0.69459 0.87127 0.90348 0.93368 0.18073 0.16015 0.24937 1.17429 0.81372 0.74498 0.48731 0.89828 0.91402 0.81182 -0.08789 0.00527 0.23783 1.17439 0.81371 0.75311 0.45158 0.93310 0.89363 0.75445 -0.16722 -0.12450 0.21405 1.17439 0.81376 0.75453 0.42775 0.90766 0.91256 0.76392 -0.07567 -0.19439 0.20663 1.17434 0.81374 0.74998 0.46470 0.89904 0.92095 0.78921 -0.09411 -0.16136 0.21451 1.17436 0.81391 0.75955 0.35344 0.95141 0.80549 0.81956 -0.13457 -0.05557 0.19955 1.17429 0.81391 0.74276 0.62251 0.94692 0.92140 0.77403 0.15046 0.20670 0.22964 1.17434 0.81404 0.74688 0.54457 0.91857 0.92122 0.78431 0.07419 0.07194 0.26449 1.17434 0.81405 0.74643 0.57158 0.91377 0.94003 0.77635 0.07080 0.20097 0.24624 1.17438 0.81407 0.76435 0.31538 0.80825 0.95046 0.81297 -0.08896 -0.26114 0.20014 1.17434 0.81404 0.75039 0.56289 0.94619 0.91402 0.76669 0.15647 0.04860 0.24053 1.17433 0.81408 0.74363 0.57265 0.91572 0.91590 0.79787 0.19084 0.13008 0.26286 1.17441 0.81410 0.75510 0.53783 0.93055 0.92329 0.74865 0.06241 0.03149 0.24659 1.17454 0.81430 0.79501 0.36824 0.83775 0.93779 0.73308 0.09265 0.14390 0.17476 1.17454 0.81431 0.79573 0.37064 0.90669 0.86843 0.73270 0.14936 0.08573 0.17362 0.50428 0.24413 0.50429 0.24412 0.50498 0.17496 0.52432 0.27586 0.51584 0.23898 0.50547 0.19188 0.51513 0.26475 0.51538 0.25565 0.49950 0.20921 0.49613 0.19797 0.51187 0.32358 0.51162 0.31526</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">-0.247002 -0.250058 -0.397275 -0.411842 -0.701558 0.000371 0.303708 0.308871 0.228980 0.312872 -0.582628 -0.314546 -0.454549 0.510089 -0.374167 -0.517941 -0.224420 -0.072023 -0.071755 0.251594 0.251594 0.320061 0.199826 0.245185 0.302656 0.220123 0.228974 0.291287 0.305902 0.164551 0.173122</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">1.40677220e+00 1.28166530e+00 -4.17285532e-02</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">3.5757 3.2577 -0.1061</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8383</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.6839 -89.6744 -114.8615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">26.7253 -1.5383 -0.9064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.6106 23.3989 -1.7883 26.7253 -1.5383 -0.9064</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">140.7848 15.3048 11.8404 8.7355 53.5511 3.7935 3.6552 -2.1374 2.1683 -0.2115</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7477.0198 -1474.1030 -132.3730 1016.4836 -103.8041 54.5056 23.0157 -42.4000 37.1323 -1333.6725 -1166.2891 -323.0388 20.1135 -18.9052 -28.9306</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">-837.7066119</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.208E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.92E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.0669656,17.3964866,-1.329521,19.8696088,-1.1437094,-0.6739042</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4067722 1.2816653 -0.0417286</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="-5.01948504"
                        y3="1.89408681"
                        z3="-0.18569606">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010690 0.000007339 0.000004676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002191 0.000013770 -0.000002625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000020823 0.000016328 0.000014893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010548 0.000011861 0.000003228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013905 -0.000016442 0.000006881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013687 0.000005524 0.000004371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007675 -0.000001129 -0.000002347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010771 -0.000000830 -0.000002193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008896 -0.000009590 -0.000004692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008601 -0.000023967 -0.000007910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008236 0.000005352 0.000003780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000766 0.000025918 0.000001320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012695 -0.000003527 -0.000005787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010710 -0.000001241 -0.000003450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001041 -0.000004541 0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005691 -0.000006226 0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008865 -0.000000367 0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018422 0.000008043 -0.000012908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014978 -0.000028437 0.000004325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000154 0.000002602 -0.000002788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003852 0.000005070 -0.000005603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001299 -0.000000583 -0.000001069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018773 -0.000010770 0.000001164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000430 -0.000003343 -0.000001963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003674 -0.000010570 -0.000000700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000033 0.000002193 0.000001615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000141 -0.000001352 -0.000002862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012674 0.000006120 0.000001981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002597 0.000002712 0.000005211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000596 0.000000661 0.000003785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001102 0.000009422 -0.000001957</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.44443046"
                        y3="-0.928371"
                        z3="0.08167194"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.66745975"
                        y3="1.59054629"
                        z3="-0.14521493"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.33998586"
                        y3="1.16128541"
                        z3="-0.0260062"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4519755"
                        y3="-2.15134214"
                        z3="0.06972199"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1847442"
                        y3="-0.37116095"
                        z3="-0.03239184"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13983247"
                        y3="-0.79875087"
                        z3="0.01759361"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.02395855"
                        y3="-1.79000897"
                        z3="0.03442152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.16325484"
                        y3="0.24850379"
                        z3="-0.04166063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.50140013"
                        y3="0.17716624"
                        z3="-0.07621517"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5180089"
                        y3="-0.54630243"
                        z3="0.02452091"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.62553852"
                        y3="1.58846161"
                        z3="-0.0936337"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.12844374"
                        y3="-2.65626058"
                        z3="0.05970208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9601016"
                        y3="0.80479794"
                        z3="-0.02865909"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.62045152"
                        y3="-0.69946054"
                        z3="-0.0509315"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.00852293"
                        y3="1.85830226"
                        z3="-0.0868381"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.42762214"
                        y3="-2.09585652"
                        z3="0.01663096"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.84014609"
                        y3="2.33723079"
                        z3="-0.19368922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.45426649"
                        y3="0.33088822"
                        z3="0.0259807"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.71942535"
                        y3="-2.71217251"
                        z3="0.98649889"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.74194596"
                        y3="-2.79257028"
                        z3="-0.7854089"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.25236114"
                        y3="-1.35322532"
                        z3="0.06945101"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.04324967"
                        y3="2.45492552"
                        z3="-0.13886234"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.98976714"
                        y3="-3.74150656"
                        z3="0.11134529"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.62516674"
                        y3="-0.27458269"
                        z3="-0.08445709"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.3531938"
                        y3="2.89957297"
                        z3="-0.12704094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.30605308"
                        y3="-2.75008826"
                        z3="0.03521582"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.80860118"
                        y3="2.14067487"
                        z3="-0.16248634"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.53945367"
                        y3="2.16465442"
                        z3="-0.06798521"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.61220603"
                        y3="3.42768448"
                        z3="-0.243103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.39775753"
                        y3="0.923778"
                        z3="0.01252555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" 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/c18-8-16-12-4-5-13-11(7-12)6-10-2-1-3-14(15(10)13)17-9-19/h1-5,7-9,16-17H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,15,16,12,5,11,19,18,8,7,14,9,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s3s6;s7;s9;s8;s4s11;s10;s12s14;s13s15;s1s3;s2s4;s5;s5;s11;s12;s13;s15;s16;s17;s3;s4;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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227157</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-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="-5.01949"
                        y3="1.89409"
                        z3="-0.1857"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.44443"
                        y3="-0.92837"
                        z3="0.08167"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.66746"
                        y3="1.59055"
                        z3="-0.14522"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.33999"
                        y3="1.16129"
                        z3="-0.02601"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.45198"
                        y3="-2.15134"
                        z3="0.06972"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.18474"
                        y3="-0.37116"
                        z3="-0.03239"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.13983"
                        y3="-0.79875"
                        z3="0.01759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.02396"
                        y3="-1.79001"
                        z3="0.03442"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.16326"
                        y3="0.2485"
                        z3="-0.04166"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5014"
                        y3="0.17717"
                        z3="-0.07622"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51801"
                        y3="-0.5463"
                        z3="0.02452"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.62554"
                        y3="1.58846"
                        z3="-0.09363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.12844"
                        y3="-2.65626"
                        z3="0.0597"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9601"
                        y3="0.8048"
                        z3="-0.02866"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.62045"
                        y3="-0.69946"
                        z3="-0.05093"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.00852"
                        y3="1.8583"
                        z3="-0.08684"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.42762"
                        y3="-2.09586"
                        z3="0.01663"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.84015"
                        y3="2.33723"
                        z3="-0.19369"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.45427"
                        y3="0.33089"
                        z3="0.02598"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.71943"
                        y3="-2.71217"
                        z3="0.9865"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.74195"
                        y3="-2.79257"
                        z3="-0.78541"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.25236"
                        y3="-1.35323"
                        z3="0.06945"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.04325"
                        y3="2.45493"
                        z3="-0.13886"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.98977"
                        y3="-3.74151"
                        z3="0.11135"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.62517"
                        y3="-0.27458"
                        z3="-0.08446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.35319"
                        y3="2.89957"
                        z3="-0.12704"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.30605"
                        y3="-2.75009"
                        z3="0.03522"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8086"
                        y3="2.14067"
                        z3="-0.16249"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.53945"
                        y3="2.16465"
                        z3="-0.06799"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.61221"
                        y3="3.42768"
                        z3="-0.2431"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.39776"
                        y3="0.92378"
                        z3="0.01253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" 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/c18-8-16-12-4-5-13-11(7-12)6-10-2-1-3-14(15(10)13)17-9-19/h1-5,7-9,16-17H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,15,16,12,5,11,19,18,8,7,14,9,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s3s6;s7;s9;s8;s4s11;s10;s12s14;s13s15;s1s3;s2s4;s5;s5;s11;s12;s13;s15;s16;s17;s3;s4;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-10600.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=000227157-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">000227157</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">0.000041 0.000012 0.013813 0.002933</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">-1.967478e-07</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">1277.6944897810</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="-5.019485"
                                 y3="1.894087"
                                 z3="-0.185696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.44443"
                                 y3="-0.928371"
                                 z3="0.081672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.66746"
                                 y3="1.590546"
                                 z3="-0.145215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.339986"
                                 y3="1.161285"
                                 z3="-0.026006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.451975"
                                 y3="-2.151342"
                                 z3="0.069722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.184744"
                                 y3="-0.371161"
                                 z3="-0.032392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.139832"
                                 y3="-0.798751"
                                 z3="0.017594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.023959"
                                 y3="-1.790009"
                                 z3="0.034422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.163255"
                                 y3="0.248504"
                                 z3="-0.041661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5014"
                                 y3="0.177166"
                                 z3="-0.076215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.518009"
                                 y3="-0.546302"
                                 z3="0.024521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.625539"
                                 y3="1.588462"
                                 z3="-0.093634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.128444"
                                 y3="-2.656261"
                                 z3="0.059702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.960102"
                                 y3="0.804798"
                                 z3="-0.028659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.620452"
                                 y3="-0.699461"
                                 z3="-0.050931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.008523"
                                 y3="1.858302"
                                 z3="-0.086838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.427622"
                                 y3="-2.095857"
                                 z3="0.016631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.840146"
                                 y3="2.337231"
                                 z3="-0.193689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.454266"
                                 y3="0.330888"
                                 z3="0.025981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.719425"
                                 y3="-2.712173"
                                 z3="0.986499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.741946"
                                 y3="-2.79257"
                                 z3="-0.785409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.252361"
                                 y3="-1.353225"
                                 z3="0.069451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.04325"
                                 y3="2.454926"
                                 z3="-0.138862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.989767"
                                 y3="-3.741507"
                                 z3="0.111345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.625167"
                                 y3="-0.274583"
                                 z3="-0.084457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.353194"
                                 y3="2.899573"
                                 z3="-0.127041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.306053"
                                 y3="-2.750088"
                                 z3="0.035216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.808601"
                                 y3="2.140675"
                                 z3="-0.162486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.539454"
                                 y3="2.164654"
                                 z3="-0.067985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.612206"
                                 y3="3.427684"
                                 z3="-0.243103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.397758"
                                 y3="0.923778"
                                 z3="0.012526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" 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/c18-8-16-12-4-5-13-11(7-12)6-10-2-1-3-14(15(10)13)17-9-19/h1-5,7-9,16-17H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,15,16,12,5,11,19,18,8,7,14,9,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s3s6;s7;s9;s8;s4s11;s10;s12s14;s13s15;s1s3;s2s4;s5;s5;s11;s12;s13;s15;s16;s17;s3;s4;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 10.841184 0.000000 2.371876 8.497010 0.000000 9.389473 2.366021 7.021593 0.000000 6.809377 5.140079 4.876351 5.108747 0.000000 4.456466 6.653529 2.461599 5.733330 2.420397 0.000000 6.725317 4.307026 4.497857 3.752949 1.518344 2.364104 0.000000 5.439232 6.525696 3.763179 6.122556 1.519931 1.429491 2.380098 0.000000 5.439622 5.412121 3.134445 4.275336 2.419716 1.483635 1.433163 2.360254 0.000000 3.049681 8.023924 1.424774 6.911988 3.763731 1.426943 3.770913 2.462692 2.665834 0.000000 7.925497 2.951810 5.611062 2.497600 2.616619 3.707330 1.401125 3.753990 2.486154 5.072280 0.000000 5.654041 5.439383 3.293404 3.739541 3.747392 2.668520 2.444515 3.761822 1.418413 3.430715 2.855279 0.000000 5.396666 7.767529 4.285779 7.511431 2.629374 2.474012 3.759487 1.403894 3.701327 2.861097 5.103204 5.062174 0.000000 8.055124 3.031160 5.683348 1.425191 3.878033 4.308438 2.426292 4.754971 2.851664 5.497653 1.422584 2.463440 6.154676 0.000000 2.949906 9.068741 2.482180 8.175058 4.325179 2.457804 4.761812 2.817509 3.900662 1.421757 6.140835 4.823366 2.463208 6.750332 0.000000 7.028794 4.427121 4.684007 2.434184 4.304021 3.894923 2.797402 4.745611 2.449184 4.813080 2.460508 1.409079 6.125133 1.420830 6.182944 0.000000 4.300537 8.948774 3.767440 8.422976 3.880357 2.829749 4.748065 2.423109 4.288802 2.456245 6.144242 5.478547 1.415546 7.015616 1.411265 6.722927 0.000000 1.259873 9.845980 1.391072 8.265926 6.216026 3.796388 5.888905 5.001705 4.518087 2.543997 6.984877 4.529129 5.284798 6.972730 3.047974 5.869218 4.457205 0.000000 10.591877 1.260528 8.220613 1.390641 5.584469 6.676281 4.459876 6.816574 5.292085 7.957807 3.064485 4.991233 8.149950 2.539376 9.133348 3.770791 9.207449 9.511034 0.000000 7.451628 5.130919 5.591525 5.397898 1.107493 3.185017 2.185567 2.190028 3.183088 4.455486 2.975114 4.435196 2.995403 4.291884 4.895079 4.868580 4.303311 6.904999 5.709775 0.000000 7.451074 5.132292 5.589777 5.399588 1.107477 3.184712 2.185965 2.189902 3.183736 4.454389 2.975921 4.436839 2.995318 4.293477 4.893984 4.870609 4.302787 6.903663 5.711419 1.773874 0.000000 8.890083 2.232894 6.614843 2.741314 2.911898 4.545627 2.184699 4.298711 3.481445 5.955592 1.091978 3.947191 5.536340 2.179932 6.904887 3.447530 6.721344 7.999523 2.772456 3.017198 3.017397 0.000000 5.007959 6.450579 2.762910 4.571543 4.637506 3.049772 3.465628 4.360194 2.218195 3.351808 3.948938 1.095484 5.523739 3.428584 4.770143 2.137391 5.673427 3.799115 5.895879 5.342941 5.345163 5.040482 0.000000 6.405259 7.948704 5.381067 8.007622 2.914183 3.468134 4.296858 2.178772 4.536420 3.956380 5.526022 5.940573 1.095289 6.722328 3.455360 6.883565 2.187364 6.361447 8.485595 3.027399 3.027690 5.760690 6.499793 0.000000 2.206551 10.092166 2.704628 9.079598 5.415105 3.442172 5.789679 3.908881 4.817098 2.171297 7.149173 5.571439 3.453520 7.661885 1.091374 6.968145 2.182057 2.729425 10.098206 5.971051 5.969715 7.952522 5.333586 4.359270 0.000000 7.441158 4.924678 5.188530 2.641817 5.400471 4.819094 3.894967 5.781298 3.439664 5.566073 3.453142 2.169083 7.140535 2.183140 6.974474 1.097570 7.641518 6.219174 4.029666 5.949863 5.952316 4.351253 2.437375 7.938645 7.666460 0.000000 4.703844 9.919311 4.643129 9.489814 4.795677 3.925103 5.784954 3.419634 5.382581 3.440640 7.171095 6.569644 2.179767 8.089394 2.163918 7.818313 1.095447 5.113735 10.235054 5.114861 5.114443 7.686483 6.730079 2.520692 2.498856 8.734447 0.000000 3.220422 7.879411 1.020088 6.227596 4.856494 2.591417 4.167243 4.013068 2.735530 2.083934 5.096506 2.496942 4.812719 4.954090 3.370700 3.828302 4.538889 2.041270 7.487328 5.591173 5.588401 6.154224 1.793258 5.891339 3.711146 4.230570 5.495081 0.000000 9.563492 3.226171 7.230157 1.023865 5.945946 6.260836 4.510712 6.826523 4.777389 7.315996 3.382910 3.956183 8.229118 2.084492 8.647977 2.549474 9.035121 8.382320 2.051441 6.283948 6.285685 3.748462 4.592435 8.805999 9.483693 2.307233 10.119700 6.348804 0.000000 2.082222 10.055016 2.068140 8.271702 6.909483 4.513114 6.364949 5.830983 4.939825 3.439129 7.310521 4.622073 6.269580 7.079601 4.131625 5.837806 5.532724 1.115117 9.584543 7.613987 7.612115 8.371204 3.700618 7.359024 3.841619 5.989855 6.222841 2.217179 8.250786 0.000000 11.460115 2.084244 9.091075 2.071791 6.694174 7.692413 5.532894 7.902342 6.271201 8.930863 4.148943 5.811333 9.247433 3.439961 10.149062 4.488718 10.278925 10.337072 1.114395 6.812652 6.814408 3.883491 6.622229 9.598189 11.088298 4.503526 11.316774 8.297939 2.235967 10.321544 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="-5.054934"
                                 y3="-1.814353"
                                 z3="-0.001758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.436566"
                                 y3="0.916891"
                                 z3="0.001586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.699948"
                                 y3="-1.531847"
                                 z3="0.003613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.312045"
                                 y3="-1.164816"
                                 z3="-0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.45559"
                                 y3="2.185863"
                                 z3="0.000804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.198282"
                                 y3="0.418654"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.130504"
                                 y3="0.825768"
                                 z3="0.001035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.023872"
                                 y3="1.837465"
                                 z3="-0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.14385"
                                 y3="-0.213688"
                                 z3="-0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.520282"
                                 y3="-0.11845"
                                 z3="0.000923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.506326"
                                 y3="0.560693"
                                 z3="0.00148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.593337"
                                 y3="-1.558994"
                                 z3="-0.002918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.120089"
                                 y3="2.71452"
                                 z3="-0.001517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.935508"
                                 y3="-0.795605"
                                 z3="-0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.630971"
                                 y3="0.769109"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.973807"
                                 y3="-1.841494"
                                 z3="-0.003063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.424711"
                                 y3="2.165219"
                                 z3="-0.001572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.879841"
                                 y3="-2.268687"
                                 z3="0.002249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.434338"
                                 y3="-0.343635"
                                 z3="0.000355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.74091"
                                 y3="2.784909"
                                 z3="-0.885919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.739246"
                                 y3="2.785036"
                                 z3="0.887954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.248435"
                                 y3="1.361747"
                                 z3="0.003134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.083756"
                                 y3="-2.420168"
                                 z3="-0.006075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.970985"
                                 y3="3.799612"
                                 z3="-0.002094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.639824"
                                 y3="0.352798"
                                 z3="0.000645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.308539"
                                 y3="-2.886773"
                                 z3="-0.005333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.296899"
                                 y3="2.82801"
                                 z3="-0.002503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.846379"
                                 y3="-2.090401"
                                 z3="0.007676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.501908"
                                 y3="-2.170922"
                                 z3="-0.001253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.662394"
                                 y3="-3.362393"
                                 z3="0.005362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.3722"
                                 y3="-0.945542"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" 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/c18-8-16-12-4-5-13-11(7-12)6-10-2-1-3-14(15(10)13)17-9-19/h1-5,7-9,16-17H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,15,16,12,5,11,19,18,8,7,14,9,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s3s6;s7;s9;s8;s4s11;s10;s12s14;s13s15;s1s3;s2s4;s5;s5;s11;s12;s13;s15;s16;s17;s3;s4;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8417320 0.1923733 0.1567404</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= 8407 LenP2D= 27736.</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= 3.03D-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">-837.366756505127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.067455359145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.299301145982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.596702929689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.529247570544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.679819916937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083116987248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.703495699071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023675782134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706328650661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002832951590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706605658884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277008223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706638601296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032942412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706646313408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007712112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706618299844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028013564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706617195629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001104215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706618712599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001516970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706618702274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706618747096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706618752221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706618752254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.706618752264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-837.706618752</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.336711899290e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.507065866427e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.557993567965e+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= 9.49D+02 2.58D+01.</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= 1.91D+02 2.86D+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= 9.04D-01 9.70D-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= 1.23D-03 3.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 2.45D-07 5.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 1.82D-11 5.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 4.17D-15 6.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 471 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 205.08 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">329.866 -6.563 211.523 0.043 0.010 73.842</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">618.770 4.065 461.339 0.189 0.080 113.941</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">PT2162S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 05:57:25 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.75769 -18.75144 -14.06364 -14.05507 -10.01560 -10.00908 -9.97146 -9.96294 -9.93140 -9.93089 -9.92855 -9.92725 -9.92540 -9.92077 -9.91607 -9.91439 -9.90978 -9.90687 -9.90303 -0.96622 -0.95965 -0.88275 -0.87606 -0.81694 -0.77730 -0.73815 -0.70927 -0.69030 -0.67063 -0.63940 -0.61701 -0.59274 -0.56714 -0.55641 -0.54566 -0.51542 -0.50681 -0.49449 -0.46664 -0.45895 -0.44673 -0.42803 -0.41582 -0.41198 -0.40229 -0.39361 -0.39263 -0.38491 -0.38085 -0.37205 -0.36621 -0.35741 -0.34263 -0.33939 -0.32859 -0.32495 -0.31633 -0.30685 -0.29040 -0.27562 -0.24224 -0.24000 -0.22131 -0.21428 -0.20902 -0.19208</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.08064 -0.06124 -0.04984 -0.04124 -0.01138 0.00226 0.02528 0.03338 0.07435 0.07898 0.09639 0.10058 0.10408 0.10727 0.12011 0.12902 0.13310 0.14103 0.14317 0.16044 0.16259 0.17725 0.18544 0.19100 0.20686 0.20788 0.21345 0.22530 0.23277 0.23808 0.23852 0.24901 0.25106 0.25305 0.26198 0.26862 0.27136 0.27866 0.28060 0.28502 0.29817 0.30283 0.30909 0.31546 0.32112 0.33358 0.33665 0.34290 0.34691 0.35365 0.36020 0.36649 0.36888 0.37970 0.38413 0.38999 0.39094 0.39954 0.40922 0.41060 0.43191 0.43339 0.43849 0.44359 0.44733 0.45542 0.47331 0.48929 0.49825 0.51603 0.51942 0.52645 0.53696 0.54493 0.54975 0.57491 0.58177 0.58977 0.60058 0.60318 0.61678 0.62455 0.63343 0.65579 0.69221 0.69929 0.71102 0.72386 0.72417 0.72917 0.73659 0.75219 0.78552 0.80766 0.82916 0.83316 0.85712 0.86944 0.90057 0.91569 0.92496 0.94170 0.95082 0.96329 0.96995 0.99793 1.01238 1.04510 1.06856 1.08427 1.09662 1.10636 1.12109 1.12489 1.14829 1.16966 1.19156 1.21621 1.23059 1.29616 1.30664 1.36505 1.39086 1.41747 1.41858 1.46086 1.49127 1.64177 1.66632 22.26058 22.39382 22.40368 22.45164 22.54080 22.57181 22.59407 22.61926 22.64886 22.67304 22.69953 22.72465 22.75057 22.79203 22.80803 31.46288 31.48059 41.49840 41.50967</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">-0.246997 -0.250054 -0.397290 -0.411832 -0.701575 0.000386 0.303698 0.308868 0.228982 0.312880 -0.582580 -0.314530 -0.454561 0.510070 -0.374171 -0.517961 -0.224429 -0.072042 -0.071767 0.251595 0.251594 0.320061 0.199830 0.245189 0.302659 0.220133 0.228979 0.291287 0.305901 0.164555 0.173124</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">-0.246997 -0.250054 -0.106004 -0.105931 -0.198386 0.000386 0.303698 0.308868 0.228982 0.312880 -0.262519 -0.114700 -0.209373 0.510070 -0.071513 -0.297828 0.004550 0.092513 0.101356</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">1.39450110e+00 -1.29562975e+00 2.88268199e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.29866331e+02 -6.56326445e+00 2.11523362e+02 4.34865927e-02 9.86706094e-03 7.38416950e+01</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">-5.1739 -0.0002 0.0005 0.0009 3.1542 9.2992 29.1196 37.7852 67.9108</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">29.0879 37.7833 67.9050 85.1472 106.6323 146.9263 173.5588 190.4275 217.1759 240.3984 272.3361 289.8625 351.9933 356.1909 373.7011 403.3212 419.8780 482.6339 512.1934 525.3739 547.0098 558.6483 594.0233 596.7600 634.7358 642.1153 650.4442 718.4940 728.1522 764.9906 767.0258 795.4797 801.7974 817.8069 835.2029 902.7328 918.0251 928.2274 931.6902 944.4901 946.2323 952.1702 976.3358 989.4608 994.0060 1075.5650 1101.4489 1124.9270 1133.9707 1138.8285 1176.9779 1190.7501 1201.5591 1222.6779 1262.7693 1273.4019 1296.0313 1299.1384 1361.8964 1381.5541 1388.3738 1390.0535 1408.3115 1427.3279 1453.1250 1467.9617 1489.3600 1497.3232 1509.4704 1590.6362 1597.1284 1615.6658 1628.2667 1636.5775 1642.7429 2923.5079 2933.5596 2987.4038 3031.6480 3110.7086 3132.9811 3134.4387 3154.9960 3179.1232 3191.7621 3514.7965 3562.8386</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.1621 7.8793 4.7468 4.5411 7.0356 8.2321 3.5634 3.3420 8.6074 2.1908 8.9321 3.4815 7.3993 3.2989 5.0575 3.4891 2.6740 5.9554 3.4361 4.6432 6.5469 2.9944 2.3428 5.3019 1.4534 6.6733 1.1951 3.4064 6.4354 2.5206 5.3110 1.3172 2.0796 6.1944 6.4908 1.5686 1.4499 1.4166 4.1971 1.6113 1.5688 4.6171 1.7955 7.3119 1.3260 2.0056 2.1626 2.5889 1.1527 2.5761 1.3758 1.2565 1.7889 1.6668 2.4699 2.4704 2.6814 1.4941 2.4610 1.8766 1.6146 2.1781 2.2277 1.1679 5.3641 2.9419 3.4181 2.0269 2.2607 5.5187 6.5225 6.7895 6.5156 5.0179 4.7472 1.0860 1.0864 1.0613 1.0990 1.0862 1.0878 1.0961 1.0958 1.0938 1.0952 1.0769 1.0759</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0021 0.0066 0.0129 0.0194 0.0471 0.1047 0.0632 0.0714 0.2392 0.0746 0.3903 0.1723 0.5401 0.2466 0.4161 0.3344 0.2778 0.8173 0.5311 0.7551 1.1542 0.5506 0.4871 1.1125 0.3450 1.6211 0.2979 1.0361 2.0104 0.8691 1.8410 0.4911 0.7877 2.4409 2.6677 0.7532 0.7199 0.7191 2.1466 0.8469 0.8276 2.4663 1.0084 4.2177 0.7719 1.3670 1.5458 1.9303 0.8733 1.9685 1.1229 1.0497 1.5217 1.4681 2.3205 2.3602 2.6537 1.4857 2.6893 2.1103 1.8337 2.4797 2.6032 1.4018 6.6735 3.7352 4.4672 2.6774 3.0349 8.2267 9.8027 10.4421 10.1778 7.9185 7.5480 5.4688 5.5084 5.5803 5.9514 6.1926 6.2907 6.3450 6.4267 6.5133 6.5737 7.8385 8.0468</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">1.2071 12.1616 0.5532 16.9833 2.8367 11.5962 11.6657 1.9441 8.8121 11.5773 2.0508 22.1712 9.2418 0.0230 0.2560 0.8285 6.5415 4.1566 0.0000 0.0666 0.5951 2.7331 0.3585 7.7961 86.1376 3.5980 30.5079 8.6615 4.9180 47.2952 2.6691 7.0161 103.6307 4.8553 13.4169 0.2261 1.9659 10.0567 1.0391 0.0005 4.4193 2.5710 23.4885 2.1981 7.6388 4.5987 18.3682 21.4671 0.0359 32.0640 6.4594 1.5989 4.1670 21.4935 10.6274 9.9475 20.4514 32.2479 15.4383 11.3641 53.6244 3.0492 161.4674 31.2000 210.3879 114.6052 189.2788 232.1115 38.0971 60.9532 104.7936 22.3800 96.1798 275.9543 220.3586 104.1882 148.7461 8.3787 5.2470 35.4419 5.7148 29.3373 24.3889 4.5168 5.4971 14.0692 44.1999</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" 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>
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                        <array dataType="xsd:double" id="a1.48" size="3">-0.000017096 -0.000002035 -0.000020240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000019047 -0.000029192 -0.000005261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000003233 0.000000488 -0.000005040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000000555 0.000005386 -0.000006575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000001530 -0.000003623 0.000020389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000020834 -0.000007381 -0.000000284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000000152 0.000002226 0.000001437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000003480 -0.000016696 0.000009626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000011031 0.000009439 -0.000001873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000000737 -0.000003214 -0.000002033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000012208 0.000003493 -0.000004050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000004739 0.000002433 0.000009180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000001330 0.000001975 0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000000025 0.000008836 -0.000001809</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="5.44443"
                        y3="-0.928371"
                        z3="0.081672"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.66746"
                        y3="1.590546"
                        z3="-0.145215"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.339986"
                        y3="1.161285"
                        z3="-0.026006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.451975"
                        y3="-2.151342"
                        z3="0.069722"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.184744"
                        y3="-0.371161"
                        z3="-0.032392"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.139832"
                        y3="-0.798751"
                        z3="0.017594"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.023959"
                        y3="-1.790009"
                        z3="0.034422"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.163255"
                        y3="0.248504"
                        z3="-0.041661"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5014"
                        y3="0.177166"
                        z3="-0.076215"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.518009"
                        y3="-0.546302"
                        z3="0.024521"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.625539"
                        y3="1.588462"
                        z3="-0.093634"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.128444"
                        y3="-2.656261"
                        z3="0.059702"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.960102"
                        y3="0.804798"
                        z3="-0.028659"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.620452"
                        y3="-0.699461"
                        z3="-0.050931"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.008523"
                        y3="1.858302"
                        z3="-0.086838"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.427622"
                        y3="-2.095857"
                        z3="0.016631"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.840146"
                        y3="2.337231"
                        z3="-0.193689"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.454266"
                        y3="0.330888"
                        z3="0.025981"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.719425"
                        y3="-2.712173"
                        z3="0.986499"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.741946"
                        y3="-2.79257"
                        z3="-0.785409"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.252361"
                        y3="-1.353225"
                        z3="0.069451"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.04325"
                        y3="2.454926"
                        z3="-0.138862"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.989767"
                        y3="-3.741507"
                        z3="0.111345"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.625167"
                        y3="-0.274583"
                        z3="-0.084457"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.353194"
                        y3="2.899573"
                        z3="-0.127041"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.306053"
                        y3="-2.750088"
                        z3="0.035216"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.808601"
                        y3="2.140675"
                        z3="-0.162486"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.539454"
                        y3="2.164654"
                        z3="-0.067985"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.612206"
                        y3="3.427684"
                        z3="-0.243103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.397758"
                        y3="0.923778"
                        z3="0.012526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" 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/c18-8-16-12-4-5-13-11(7-12)6-10-2-1-3-14(15(10)13)17-9-19/h1-5,7-9,16-17H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,15,16,12,5,11,19,18,8,7,14,9,10,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:31O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5s6;s6s7;s3s6;s7;s9;s8;s4s11;s10;s12s14;s13s15;s1s3;s2s4;s5;s5;s11;s12;s13;s15;s16;s17;s3;s4;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
