<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029207</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.2820"
                        y3="-1.7944"
                        z3="-0.5617"/>
                  <atom elementType="O" id="a2" x3="0.9657" y3="1.9385" z3="0.3708"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.6621"
                        y3="1.1932"
                        z3="-0.5367"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.8577"
                        y3="-0.7910"
                        z3="0.3819"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.4678"
                        y3="-0.3441"
                        z3="0.0708"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.1541"
                        y3="0.1483"
                        z3="-0.0623"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0648"
                        y3="-1.6744"
                        z3="0.1844"/>
                  <atom elementType="C" id="a8" x3="2.7550" y3="0.4704" z3="0.1258"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9661"
                        y3="-0.2181"
                        z3="0.0379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3081"
                        y3="0.7729"
                        z3="0.1968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1693"
                        y3="-0.7994"
                        z3="-0.2693"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5487"
                        y3="0.9343"
                        z3="-0.4834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7640"
                        y3="-1.2497"
                        z3="0.5267"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7054"
                        y3="1.4611"
                        z3="0.3935"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5267"
                        y3="-1.0802"
                        z3="-0.4269"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9378"
                        y3="1.0562"
                        z3="-0.5162"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.1532"
                        y3="-1.1280"
                        z3="0.4940"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7402"
                        y3="0.0250"
                        z3="-0.0276"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.0646"
                        y3="1.1733"
                        z3="0.2575"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.4745"
                        y3="-0.0940"
                        z3="-0.1560"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2538"
                        y3="-1.8993"
                        z3="1.2417"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.4011"
                        y3="-2.4353"
                        z3="-0.2357"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9672"
                        y3="1.7387"
                        z3="-0.9216"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.3504"
                        y3="-2.1495"
                        z3="0.9715"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4099"
                        y3="2.4603"
                        z3="0.7011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.8528"
                        y3="-2.0645"
                        z3="-0.7516"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3608"
                        y3="1.9635"
                        z3="-0.9400"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7469"
                        y3="-1.9480"
                        z3="0.8898"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.8044"
                        y3="1.9411"
                        z3="0.4652"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.5325"
                        y3="-0.3121"
                        z3="-0.2694"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a15" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <formula concise="C 14 H 10 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H10N2O4/c17-14-12-3-1-2-4-13(12)20-9-15(14)10-5-7-11(8-6-10)16(18)19/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,12,13,16,17,7,9,18,8,11,10,5,6,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s1s5;;s5;s2s5s8;s1s8;s9;s9;s8;s11;s12;s13;s6s16s17;s14;s15s19;s7;s7;s12;s13;s14;s15;s16;s17;s19;s20;/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-12825.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=000029207.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000029207</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 11 10 6 6 7 9 10 18 21 22 10 11 14 12 13 15 16 23 17 24 19 25 20 26 18 27 18 28 20 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4327 1.3649 1.2272 1.255 1.2549 1.4625 1.4398 1.4034 1.4197 1.0974 1.0936 1.4799 1.3929 1.3987 1.3926 1.3928 1.3951 1.3948 1.085 1.3949 1.0856 1.396 1.0864 1.3944 1.0866 1.395 1.0871 1.395 1.087 1.3947 1.0863 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 7 9 3 3 4 1 1 1 5 5 21 10 10 11 5 5 12 2 2 5 1 1 8 9 9 16 9 9 17 8 8 19 11 11 20 12 12 18 13 13 18 6 6 16 14 14 20 15 15 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 9 10 10 4 18 18 5 21 22 21 22 22 11 14 14 12 13 13 5 8 8 8 15 15 16 23 23 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 16 17 17 20 29 29 19 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">112.3146 119.2024 118.2005 121.9167 122.0112 118.9924 118.9964 112.4905 109.7711 104.9089 109.3635 110.8118 109.3935 119.3907 120.6886 119.8602 119.8432 119.8484 120.3084 126.9844 118.2761 114.7335 122.1403 117.4913 120.3277 119.8531 122.7173 117.352 119.848 122.6461 117.4739 119.7957 121.3857 118.8173 119.8061 120.5382 119.6538 120.0005 118.0103 121.9854 119.9961 118.0085 121.9939 120.0066 119.9995 119.9939 120.1582 119.918 119.9213 120.0336 119.9863 119.98</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">11 11 11 7 7 9 9 9 10 10 10 7 7 10 10 7 7 9 9 3 3 4 4 11 11 14 14 10 10 14 14 10 10 11 11 5 5 13 13 5 5 12 12 1 1 8 8 9 9 23 23 9 9 24 24 8 8 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">7 7 7 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 18 18 18 18 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">5 21 22 8 15 1 21 22 1 21 22 12 13 12 13 2 8 2 8 16 17 16 17 2 5 2 5 1 15 1 15 19 25 19 25 16 23 16 23 17 24 17 24 20 26 20 26 18 27 18 27 18 28 18 28 20 29 20 29 19 30 19 30 6 17 6 17 6 16 6 16 15 30 15 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">51.9917 -70.0241 172.534 -29.9448 152.3693 144.2928 -93.4607 27.2106 -44.9746 77.2719 -162.0568 -159.627 20.3274 29.9984 -150.0472 -165.8018 13.2904 4.6655 -176.2424 0.003 -179.937 179.9797 0.0397 -170.3881 10.4353 6.7774 -172.3991 -1.7952 175.8265 -178.9845 -1.3629 -176.8735 2.7099 0.2788 179.8622 179.9569 3.2467 0.0027 -176.7074 -179.9571 2.1565 -0.003 -177.8894 179.2948 -1.2047 1.5649 -178.9346 -0.0066 -179.3075 176.8772 -2.4237 0.0071 -179.5693 178.0013 -1.5752 0.5983 -179.9799 -178.9958 0.426 -0.6818 179.4677 179.8132 -0.0372 -179.9292 0.0108 -0.6569 179.2832 179.929 -0.0111 -0.512 179.548 -0.3965 179.454 -179.8183 0.0322</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8376 LenP2D= 27681.</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= 220 RedAO= T EigKep= 4.41D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 10 out of a maximum of 169</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="84">0.00409 0.01233 0.01319 0.01427 0.01584 0.01844 0.01942 0.01969 0.02085 0.02108 0.02124 0.02138 0.02152 0.02154 0.02156 0.02159 0.02160 0.02161 0.02163 0.02169 0.02176 0.02189 0.02263 0.04223 0.06382 0.07661 0.09663 0.11873 0.12057 0.13897 0.15883 0.15983 0.15999 0.15999 0.16004 0.16017 0.16036 0.20036 0.21916 0.22014 0.22167 0.22726 0.22957 0.23441 0.24412 0.24638 0.24780 0.24921 0.25002 0.25011 0.26387 0.32043 0.33388 0.33972 0.34427 0.35156 0.35174 0.35213 0.35233 0.35253 0.35261 0.35358 0.35411 0.36956 0.38763 0.39843 0.40989 0.42068 0.42218 0.42662 0.42788 0.44853 0.46078 0.46176 0.46406 0.46466 0.46471 0.46700 0.49314 0.50424 0.53998 0.76172 0.81442 0.91126</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.72971408D-07.</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">0.00107780 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000177 0.00000174</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.77243 2.66483 2.38842 2.44213 2.44428 2.79526 2.69937 2.69731 2.79123 2.09638 2.07354 2.81845 2.68534 2.68075 2.69240 2.69137 2.66183 2.65150 2.06020 2.65468 2.06786 2.65852 2.06882 2.66576 2.06668 2.67070 2.06538 2.66557 2.06526 2.68332 2.06788 2.06977 1.94677 2.09561 2.03252 2.15037 2.16343 2.06022 2.05954 1.95003 1.88481 1.83766 1.92828 1.92088 1.94034 2.11109 2.09180 2.07248 2.11067 2.09171 2.08066 2.14326 2.14496 1.99381 2.09131 2.06908 2.12246 2.09869 2.09180 2.09267 2.10705 2.10737 2.06808 2.09985 2.05916 2.12378 2.07102 2.08457 2.12746 2.08493 2.11494 2.08329 2.07649 2.12151 2.08507 2.08489 2.07995 2.11833 2.09238 2.09655 2.09415 2.10740 2.08314 2.09263 0.97007 -1.15399 3.05492 -0.46580 2.70328 2.34450 -1.83990 0.30949 -0.89764 1.20115 -2.93264 -2.68729 0.43544 0.56191 -2.59854 -2.90799 0.28389 0.12960 -2.96170 -0.01485 3.12095 3.12458 -0.02280 -2.85140 0.23985 0.15443 -3.03750 -0.14400 2.96924 3.13187 -0.03807 -3.00023 0.11157 0.00860 3.12040 3.10495 -0.04416 -0.01790 3.11618 -3.09990 0.08180 0.02316 -3.07833 -3.13188 -0.00769 0.03772 -3.12128 0.00158 -3.13149 -3.13249 0.01763 -0.01181 -3.13641 3.09056 -0.03404 0.01997 -3.13756 -3.09070 0.03494 -0.00815 3.12649 -3.13188 0.00275 -3.13741 0.01010 -0.00419 -3.13987 -3.14067 -0.00498 -0.01571 3.11998 -0.02039 3.12819 3.13712 0.00252</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00007 -0.00008 0.00001 0.00028 0.00025 -0.00005 0.00008 0.00015 0.00008 0.00003 -0.00002 0.00003 0.00009 -0.00005 0.00005 0.00012 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00007 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00005 -0.00006 0.00005 0.00002 -0.00001 0.00002 -0.00004 0.00003 0.00003 0.00006 -0.00009 -0.00001 0.00005 -0.00003 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00003 -0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00013 -0.00005 0.00003 0.00010 0.00009 0.00008 0.00007 0.00004 0.00005 0.00010 0.00004 0.00016 0.00008 -0.00006 0.00004 0.00008 0.00002 0.00006 -0.00001 0.00003 0.00001 0.00009 0.00003 0.00007 0.00003 0.00004 0.00003 0.00004 0.00003 0.00005 0.00003 0.00003 0.00029 -0.00026 0.00023 -0.00003 0.00002 -0.00003 -0.00001 0.00010 0.00005 -0.00003 0.00007 -0.00008 -0.00011 0.00004 -0.00010 0.00007 0.00008 -0.00003 -0.00006 0.00002 0.00001 -0.00002 -0.00004 0.00009 -0.00005 0.00001 0.00012 -0.00013 0.00002 0.00011 -0.00013 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00007 -0.00010 0.00003 0.00006 -0.00009 0.00003 0.00006 0.00004 -0.00010 -0.00003 -0.00003 0.00007 0.00003 -0.00003 0.00000 -0.00050 -0.00069 -0.00057 -0.00008 -0.00002 0.00122 0.00140 0.00124 0.00074 0.00092 0.00076 -0.00049 -0.00056 0.00000 -0.00007 -0.00008 -0.00031 -0.00059 -0.00083 -0.00038 -0.00032 0.00058 0.00064 -0.00047 -0.00023 -0.00029 -0.00005 0.00040 0.00035 0.00024 0.00018 -0.00021 -0.00021 -0.00004 -0.00004 0.00014 0.00011 0.00022 0.00019 -0.00013 -0.00026 -0.00020 -0.00033 -0.00025 -0.00020 -0.00019 -0.00014 -0.00003 -0.00010 -0.00001 -0.00007 0.00001 -0.00001 0.00014 0.00011 -0.00009 -0.00008 -0.00009 -0.00008 0.00006 -0.00001 0.00001 -0.00006 -0.00010 -0.00017 -0.00004 -0.00010 0.00011 0.00018 0.00014 0.00020 0.00008 0.00015 0.00007 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00030 -0.00015 -0.00002 0.00033 0.00030 -0.00027 0.00013 0.00032 0.00016 0.00004 -0.00009 -0.00001 0.00016 -0.00009 0.00008 0.00021 -0.00006 0.00003 -0.00004 -0.00001 -0.00003 0.00014 0.00000 0.00004 0.00001 -0.00007 -0.00001 -0.00003 -0.00001 -0.00014 -0.00003 0.00002 0.00002 0.00019 -0.00011 -0.00008 -0.00008 0.00002 0.00006 0.00023 -0.00025 -0.00060 0.00040 0.00019 -0.00002 0.00007 -0.00018 0.00007 0.00009 0.00022 -0.00031 -0.00014 0.00019 -0.00006 0.00007 0.00009 -0.00016 0.00016 0.00003 -0.00020 0.00015 0.00016 -0.00033 0.00005 -0.00013 0.00008 0.00007 -0.00009 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00007 -0.00008 0.00003 0.00000 -0.00003 -0.00014 0.00006 0.00008 0.00011 -0.00016 0.00005 -0.00037 -0.00084 -0.00038 0.00074 0.00069 -0.00009 0.00001 0.00039 -0.00013 -0.00002 0.00036 0.00066 0.00114 0.00070 0.00118 0.00016 0.00034 0.00014 0.00032 0.00057 0.00045 -0.00017 -0.00029 0.00007 -0.00011 -0.00026 -0.00045 -0.00041 -0.00036 -0.00006 0.00000 0.00036 0.00027 0.00003 -0.00006 0.00024 0.00019 -0.00024 -0.00030 -0.00043 -0.00018 0.00005 0.00029 0.00002 -0.00003 -0.00003 -0.00008 0.00032 0.00027 0.00037 0.00033 0.00007 0.00022 -0.00016 -0.00001 -0.00001 -0.00020 0.00008 -0.00011 0.00004 -0.00002 0.00010 0.00004 -0.00032 -0.00019 -0.00028 -0.00015 0.00013 0.00000 -0.00002 -0.00015 -0.00002 0.00004 0.00016 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00017 -0.00020 0.00001 0.00043 0.00039 -0.00019 0.00020 0.00036 0.00021 0.00014 -0.00004 0.00015 0.00025 -0.00015 0.00013 0.00029 -0.00004 0.00008 -0.00004 0.00002 -0.00002 0.00022 0.00003 0.00011 0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00008 0.00000 0.00005 0.00031 -0.00006 0.00013 -0.00011 -0.00005 0.00000 0.00005 0.00034 -0.00021 -0.00063 0.00046 0.00011 -0.00013 0.00011 -0.00028 0.00015 0.00017 0.00020 -0.00036 -0.00011 0.00019 -0.00007 0.00003 0.00018 -0.00021 0.00017 0.00016 -0.00033 0.00018 0.00027 -0.00046 0.00004 -0.00009 0.00005 0.00007 -0.00012 0.00005 0.00009 -0.00007 -0.00002 0.00006 -0.00001 -0.00005 0.00009 0.00004 -0.00013 -0.00017 0.00003 0.00014 0.00013 -0.00019 0.00005 -0.00088 -0.00153 -0.00095 0.00066 0.00067 0.00113 0.00141 0.00163 0.00061 0.00089 0.00112 0.00017 0.00058 0.00071 0.00111 0.00009 0.00003 -0.00044 -0.00050 0.00019 0.00013 0.00041 0.00035 -0.00039 -0.00034 -0.00055 -0.00050 -0.00001 -0.00001 0.00018 0.00018 0.00015 0.00006 -0.00001 -0.00009 0.00038 0.00030 -0.00003 -0.00011 -0.00056 -0.00044 -0.00016 -0.00003 -0.00023 -0.00023 -0.00022 -0.00023 0.00028 0.00018 0.00036 0.00026 0.00008 0.00021 -0.00003 0.00011 -0.00011 -0.00028 -0.00002 -0.00019 0.00010 -0.00003 0.00010 -0.00002 -0.00042 -0.00036 -0.00032 -0.00026 0.00024 0.00018 0.00011 0.00005 0.00006 0.00019 0.00023 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.77260 2.66462 2.38843 2.44256 2.44466 2.79507 2.69957 2.69767 2.79144 2.09652 2.07350 2.81860 2.68559 2.68059 2.69253 2.69166 2.66179 2.65158 2.06016 2.65470 2.06784 2.65875 2.06885 2.66587 2.06672 2.67068 2.06540 2.66558 2.06528 2.68324 2.06788 2.06982 1.94708 2.09555 2.03265 2.15025 2.16337 2.06022 2.05959 1.95037 1.88460 1.83702 1.92874 1.92099 1.94021 2.11120 2.09152 2.07262 2.11084 2.09190 2.08030 2.14315 2.14515 1.99374 2.09134 2.06926 2.12225 2.09886 2.09196 2.09234 2.10723 2.10765 2.06763 2.09989 2.05906 2.12383 2.07109 2.08446 2.12751 2.08501 2.11487 2.08327 2.07655 2.12149 2.08502 2.08498 2.07999 2.11820 2.09221 2.09657 2.09429 2.10753 2.08295 2.09268 0.96919 -1.15552 3.05397 -0.46514 2.70395 2.34563 -1.83849 0.31113 -0.89702 1.20204 -2.93152 -2.68712 0.43602 0.56262 -2.59743 -2.90790 0.28392 0.12916 -2.96220 -0.01466 3.12108 3.12499 -0.02245 -2.85179 0.23951 0.15388 -3.03800 -0.14402 2.96922 3.13205 -0.03789 -3.00008 0.11164 0.00859 3.12031 3.10533 -0.04386 -0.01793 3.11607 -3.10046 0.08136 0.02300 -3.07836 -3.13210 -0.00792 0.03750 -3.12151 0.00186 -3.13131 -3.13213 0.01788 -0.01173 -3.13620 3.09054 -0.03393 0.01987 -3.13784 -3.09072 0.03476 -0.00805 3.12646 -3.13178 0.00273 -3.13784 0.00974 -0.00451 -3.14012 -3.14043 -0.00480 -0.01560 3.12003 -0.02033 3.12838 3.13735 0.00288</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">0.000279 0.000043 0.005076 0.001078</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">-4.924152e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 11 10 6 6 7 9 10 18 21 22 10 11 14 12 13 15 16 23 17 24 19 25 20 26 18 27 18 28 20 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4671 1.4102 1.2639 1.2923 1.2935 1.4792 1.4284 1.4274 1.4771 1.1094 1.0973 1.4915 1.421 1.4186 1.4248 1.4242 1.4086 1.4031 1.0902 1.4048 1.0943 1.4068 1.0948 1.4107 1.0936 1.4133 1.0929 1.4106 1.0929 1.42 1.0943 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 7 9 3 3 4 1 1 1 5 5 21 10 10 11 5 5 12 2 2 5 1 1 8 9 9 16 9 9 17 8 8 19 11 11 20 12 12 18 13 13 18 6 6 16 14 14 20 15 15 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 9 10 10 4 18 18 5 21 22 21 22 22 11 14 14 12 13 13 5 8 8 8 15 15 16 23 23 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 16 17 17 20 29 29 19 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">111.5415 120.0698 116.455 123.2069 123.9552 118.0418 118.0028 111.7284 107.9914 105.2899 110.4823 110.0585 111.1734 120.9563 119.8514 118.7441 120.9324 119.8459 119.213 122.7999 122.8969 114.2371 119.8233 118.5495 121.6078 120.246 119.8515 119.9011 120.7252 120.7436 118.4925 120.3127 117.981 121.6835 118.6606 119.4373 121.8943 119.4575 121.1769 119.3638 118.974 121.5533 119.4656 119.4556 119.1722 121.3713 119.8846 120.1233 119.9859 120.745 119.3551 119.8987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">11 11 11 7 7 9 9 9 10 10 10 7 7 10 10 7 7 9 9 3 3 4 4 11 11 14 14 10 10 14 14 10 10 11 11 5 5 13 13 5 5 12 12 1 1 8 8 9 9 23 23 9 9 24 24 8 8 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">7 7 7 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 18 18 18 18 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">5 21 22 8 15 1 21 22 1 21 22 12 13 12 13 2 8 2 8 16 17 16 17 2 5 2 5 1 15 1 15 19 25 19 25 16 23 16 23 17 24 17 24 20 26 20 26 18 27 18 27 18 28 18 28 20 29 20 29 19 30 19 30 6 17 6 17 6 16 6 16 15 30 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">55.581 -66.1188 175.0339 -26.6883 154.8866 134.3297 -105.4186 17.7326 -51.4308 68.8209 -168.0279 -153.9701 24.9491 32.1953 -148.8856 -166.6153 16.2659 7.4258 -169.693 -0.8511 178.8174 179.0254 -1.3061 -163.3734 13.7422 8.8483 -174.0361 -8.2509 170.1248 179.443 -2.1814 -171.9005 6.3927 0.4927 178.7859 177.9004 -2.5302 -1.0255 178.5439 -177.611 4.687 1.3268 -176.3752 -179.4432 -0.4406 2.1611 -178.8363 0.0905 -179.421 -179.4787 1.0099 -0.6767 -179.703 177.0761 -1.9502 1.1445 -179.7691 -177.0843 2.0022 -0.4668 179.1347 -179.4437 0.1578 -179.7605 0.5785 -0.2402 -179.9011 -179.9472 -0.2853 -0.9001 178.7618 -1.1684 179.2322 179.7439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.2820"
                                 y3="-1.7944"
                                 z3="-0.5617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.9657" y3="1.9385" z3="0.3708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.6621"
                                 y3="1.1932"
                                 z3="-0.5367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.8577"
                                 y3="-0.7910"
                                 z3="0.3819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.4678"
                                 y3="-0.3441"
                                 z3="0.0708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.1541"
                                 y3="0.1483"
                                 z3="-0.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0648"
                                 y3="-1.6744"
                                 z3="0.1844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.7550" y3="0.4704" z3="0.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9661"
                                 y3="-0.2181"
                                 z3="0.0379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3081"
                                 y3="0.7729"
                                 z3="0.1968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1693"
                                 y3="-0.7994"
                                 z3="-0.2693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5487"
                                 y3="0.9343"
                                 z3="-0.4834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7640"
                                 y3="-1.2497"
                                 z3="0.5267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7054"
                                 y3="1.4611"
                                 z3="0.3935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.5267"
                                 y3="-1.0802"
                                 z3="-0.4269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.9378"
                                 y3="1.0562"
                                 z3="-0.5162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.1532"
                                 y3="-1.1280"
                                 z3="0.4940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7402"
                                 y3="0.0250"
                                 z3="-0.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.0646"
                                 y3="1.1733"
                                 z3="0.2575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.4745"
                                 y3="-0.0940"
                                 z3="-0.1560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.2538"
                                 y3="-1.8993"
                                 z3="1.2417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.4011"
                                 y3="-2.4353"
                                 z3="-0.2357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9672"
                                 y3="1.7387"
                                 z3="-0.9216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.3504"
                                 y3="-2.1495"
                                 z3="0.9715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.4099"
                                 y3="2.4603"
                                 z3="0.7011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.8528"
                                 y3="-2.0645"
                                 z3="-0.7516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.3608"
                                 y3="1.9635"
                                 z3="-0.9400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7469"
                                 y3="-1.9480"
                                 z3="0.8898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.8044"
                                 y3="1.9411"
                                 z3="0.4652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.5325"
                                 y3="-0.3121"
                                 z3="-0.2694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10N2O4/c17-14-12-3-1-2-4-13(12)20-9-15(14)10-5-7-11(8-6-10)16(18)19/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,12,13,16,17,7,9,18,8,11,10,5,6,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s1s5;;s5;s2s5s8;s1s8;s9;s9;s8;s11;s12;s13;s6s16s17;s14;s15s19;s7;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2906635 0.1441380 0.1323828</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13227 0.85936 0.94584 0.89191 1.03133 1.19687 1.23299 0.17550 0.35944 0.39032 1.13245 0.85922 0.97162 0.84741 1.31848 1.07100 1.01568 0.41371 0.21992 0.36100 1.13267 0.85889 0.98524 0.91992 1.30159 0.98667 1.03324 0.40356 0.24178 0.33906 1.13267 0.85890 0.98468 0.91955 1.22854 1.05127 1.04305 0.36434 0.27866 0.34498 1.15914 0.83100 0.81632 0.73440 0.95974 0.96058 1.18013 0.15228 0.03899 0.44503 1.15952 0.83050 0.89767 0.58212 1.02848 0.96556 0.97880 0.17190 0.09591 0.26134 1.17435 0.81415 0.75239 0.64529 0.80220 0.85359 0.94271 0.09586 0.09042 0.17338 1.17421 0.81382 0.74835 0.44116 0.91017 0.91289 0.84547 -0.01811 -0.10567 0.22161 1.17438 0.81400 0.77091 0.28713 0.81303 0.94569 0.82639 -0.11907 -0.12781 0.09657 1.17442 0.81391 0.78998 0.17727 0.92032 0.85799 0.75782 0.10274 0.08229 0.15631 1.17434 0.81378 0.77551 0.27544 0.89847 0.85950 0.82483 -0.05136 0.03268 0.17195 1.17431 0.81402 0.75415 0.53745 0.93767 0.91392 0.79527 0.03871 0.12397 0.20871 1.17428 0.81405 0.74739 0.55134 0.92915 0.91531 0.81568 0.01320 0.16156 0.22959 1.17437 0.81398 0.75580 0.55424 0.92670 0.94126 0.75498 0.02534 0.17519 0.20978 1.17431 0.81406 0.75084 0.52684 0.90987 0.93895 0.80073 0.03668 0.17354 0.23584 1.17435 0.81398 0.75510 0.56948 0.93395 0.91734 0.77771 0.11325 0.15432 0.19344 1.17435 0.81399 0.75399 0.56456 0.94114 0.91044 0.77890 0.13564 0.13928 0.19077 1.17426 0.81397 0.76912 0.30648 0.80207 0.94647 0.88280 -0.06304 -0.16926 0.13670 1.17435 0.81413 0.75339 0.52118 0.93317 0.91928 0.78189 0.05430 0.06728 0.22265 1.17441 0.81410 0.76036 0.50878 0.95146 0.90799 0.75692 0.13867 -0.02169 0.20961 0.51821 0.24069 0.51742 0.22478 0.51090 0.19725 0.51980 0.22763 0.51311 0.20836 0.51467 0.22347 0.50971 0.19685 0.51033 0.19946 0.51889 0.23875 0.51890 0.23740</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.9026 -2.9204 0.6418</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5224</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.8404 -111.0395 -115.0367</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2928 0.7300 -3.7231</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.2015 10.5993 6.6022 3.2928 0.7300 -3.7231</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">409.6686 -9.2570 -1.0957 6.0574 0.9897 2.6581 -16.0024 1.0164 3.7307 3.3080</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9785.5282 -962.7186 -224.7235 87.7444 -46.8063 26.9926 -10.9786 1.2187 2.8676 -1579.5311 -1519.5738 -195.8155 79.1408 5.8046 -4.1925</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.229655"
                                 y3="-1.806345"
                                 z3="-0.543642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.934445"
                                 y3="1.960619"
                                 z3="0.60102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.700526"
                                 y3="1.169763"
                                 z3="-0.822779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.941964"
                                 y3="-0.870458"
                                 z3="0.172008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.461572"
                                 y3="-0.330174"
                                 z3="0.257599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.218297"
                                 y3="0.108878"
                                 z3="-0.26415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.071742"
                                 y3="-1.674641"
                                 z3="0.347588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.788956"
                                 y3="0.439839"
                                 z3="0.258149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.956393"
                                 y3="-0.193304"
                                 z3="0.152269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.344927"
                                 y3="0.780546"
                                 z3="0.410326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.191779"
                                 y3="-0.806119"
                                 z3="-0.293777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.537759"
                                 y3="0.950735"
                                 z3="-0.4667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.806672"
                                 y3="-1.221554"
                                 z3="0.650378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.777455"
                                 y3="1.425311"
                                 z3="0.511355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.534245"
                                 y3="-1.063386"
                                 z3="-0.63392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.930828"
                                 y3="1.049933"
                                 z3="-0.601768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.201569"
                                 y3="-1.129349"
                                 z3="0.511797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.752117"
                                 y3="0.006863"
                                 z3="-0.117168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.127687"
                                 y3="1.170646"
                                 z3="0.209379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.500542"
                                 y3="-0.069059"
                                 z3="-0.37404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.411967"
                                 y3="-1.877962"
                                 z3="1.383723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.357557"
                                 y3="-2.435517"
                                 z3="0.008459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.897842"
                                 y3="1.75502"
                                 z3="-0.830286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.390726"
                                 y3="-2.082592"
                                 z3="1.182368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.450795"
                                 y3="2.387957"
                                 z3="0.917715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.801767"
                                 y3="-2.028039"
                                 z3="-1.074286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.392421"
                                 y3="1.916232"
                                 z3="-1.082389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.866882"
                                 y3="-1.90803"
                                 z3="0.89313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.888161"
                                 y3="1.931621"
                                 z3="0.409475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.549943"
                                 y3="-0.262635"
                                 z3="-0.620832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10N2O4/c17-14-12-3-1-2-4-13(12)20-9-15(14)10-5-7-11(8-6-10)16(18)19/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,12,13,16,17,7,9,18,8,11,10,5,6,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s1s5;;s5;s2s5s8;s1s8;s9;s9;s8;s11;s12;s13;s6s16s17;s14;s15s19;s7;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.144616 0.000000 8.474839 6.831947 0.000000 8.256113 7.448762 2.282629 0.000000 2.438685 2.364166 6.433387 6.426858 0.000000 7.695335 6.483339 1.292319 1.293456 5.720655 0.000000 1.467106 3.646669 7.438011 7.061842 1.479188 6.566563 0.000000 2.449700 2.422715 8.589092 8.829115 2.451457 8.031091 2.725408 0.000000 3.638281 2.901039 5.031448 5.031387 1.428443 4.292848 2.519095 3.799963 0.000000 2.895653 1.263896 7.163131 7.475386 1.427355 6.631890 2.471136 1.491462 2.512180 0.000000 1.410166 3.681176 9.124529 9.145838 2.825698 8.459755 2.379125 1.421021 4.216850 2.534586 0.000000 4.669134 2.876053 4.183706 4.808504 2.482470 3.781019 3.790140 4.416660 1.424758 3.017950 5.048263 0.000000 4.249659 4.200283 4.801113 4.177649 2.468554 3.774334 2.929546 4.902435 1.424214 3.741471 5.103775 2.457441 0.000000 3.735278 2.894357 9.574829 9.992639 3.760479 9.124580 4.117937 1.418590 5.015792 2.518555 2.443467 5.425248 6.181237 0.000000 2.423071 4.860890 10.477269 10.508934 4.233093 9.829700 3.650468 2.470123 5.614467 3.829136 1.408581 6.399522 6.471605 2.842181 0.000000 5.898498 4.149263 2.781085 3.654254 3.761859 2.496414 4.934080 5.816150 2.452061 4.402157 6.405162 1.403113 2.826880 6.810361 7.758509 0.000000 5.574089 5.163572 3.648533 2.773490 3.757911 2.490480 4.311090 6.197829 2.458914 4.932405 6.452001 2.837687 1.404794 7.431895 7.820476 2.462234 0.000000 6.265078 5.128043 2.376241 2.376709 4.243727 1.477055 5.129627 6.566123 2.815802 5.182345 6.993556 2.432375 2.425468 7.687750 8.371157 1.413276 1.410559 0.000000 4.222334 4.284942 10.877295 11.256317 4.901777 10.411098 4.956354 2.450738 6.235355 3.808127 2.812206 6.703254 7.348635 1.406830 2.460533 8.100136 8.646267 8.961694 0.000000 3.707510 5.091127 11.278296 11.483525 5.085113 10.720878 4.765806 2.830430 6.479540 4.313490 2.424889 7.112401 7.468135 2.446649 1.410657 8.508349 8.811110 9.256535 1.419952 0.000000 2.094870 3.946563 8.046418 7.520879 2.137067 7.115014 1.109355 2.921510 3.156530 2.831901 2.670315 4.486255 3.365755 4.155499 3.805658 5.601305 4.754513 5.698510 4.947693 4.803988 0.000000 2.050713 4.473247 7.098547 6.493083 2.122583 6.135015 1.097270 3.773820 2.602819 3.388135 3.283153 3.909566 2.563134 5.182142 4.442985 4.830550 3.824501 4.782304 5.983220 5.674215 1.820439 0.000000 4.748339 2.334134 4.838219 5.774158 2.716530 4.657964 4.126648 4.062865 2.182845 2.742031 4.855128 1.090213 3.446496 4.875153 6.122870 2.163886 3.927841 3.422204 6.142426 6.668938 4.841035 4.454225 0.000000 4.020271 4.700206 5.759584 4.817039 2.712411 4.641686 2.631925 4.968559 2.195258 4.034527 4.980736 3.455736 1.094262 6.282176 6.280363 3.920174 2.153483 3.410393 7.349828 7.346175 2.817358 2.135208 4.361305 0.000000 4.606399 2.571951 9.394679 9.969818 4.093830 9.041247 4.742324 2.160606 5.164505 2.697386 3.425919 5.372884 6.382867 1.094771 3.936141 6.695091 7.535924 7.656535 2.189876 3.450655 4.751005 5.801790 4.729351 6.595162 0.000000 2.635620 5.802778 10.981227 10.877545 4.847057 10.277373 4.007455 3.452132 6.166611 4.694887 2.166644 7.030778 6.877234 3.935619 1.093639 8.336079 8.208330 8.844537 3.462023 2.194593 4.189877 4.592317 6.845189 6.591087 5.029336 0.000000 6.764286 4.643017 2.439664 3.979865 4.657807 2.696269 5.904910 6.495091 3.450907 5.095140 7.168318 2.179686 3.919539 7.361260 8.480052 1.092950 3.442879 2.169499 8.649671 9.139361 6.599983 5.847222 2.512463 5.012634 7.145106 9.094067 0.000000 6.264377 6.172885 3.972330 2.429514 4.650703 2.689523 4.974143 7.086316 3.458339 5.884258 7.242075 3.930202 2.185096 8.348222 8.580457 3.443902 1.092886 2.168107 9.531423 9.629962 5.301682 4.348192 5.020289 2.499096 8.485546 8.889915 4.330447 0.000000 5.316529 4.957503 11.678893 12.159765 5.881042 11.275174 6.017212 3.442874 7.171427 4.686784 3.906438 7.541492 8.319314 2.172972 3.448453 8.920457 9.591829 9.844644 1.094277 2.183315 5.958053 7.058348 6.900581 8.348261 2.531265 4.365857 9.399739 10.494651 0.000000 4.588452 6.161948 12.335581 12.531792 6.151786 11.779504 5.739537 3.925698 7.546362 5.407745 3.417544 8.179667 8.506969 3.437688 2.168966 9.571219 9.855254 10.317886 2.183199 1.095273 5.746853 6.592653 7.719087 8.343740 4.358611 2.525548 10.188774 10.654091 2.512817 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2227071 0.1408467 0.1303779</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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8350 LenP2D= 27518.</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= 220 RedAO= T EigKep= 4.85D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30.</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">-948.176719123234</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.502748589269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.673970533965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.949551946138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.553196643131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.395829354402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.446277408264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.577582588951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181753234549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.570383870179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007198718773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.554841595317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015542274862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.612784986119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057943390802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614018694372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001233708253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614080534294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061839923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614091065980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010531686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614116968982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025903002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614114662560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002306422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614117652237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002989676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614117587947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000064289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614117747976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614117793652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614117798229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614117798347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614117798358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.614117798363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-948.614117798</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.456206140326e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.081309937819e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.753953887432e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   402653184 MDV=   106986530</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986530 LenY=   106937689</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.71568004e+00 -1.14897208e+00 2.52520925e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012185022 -0.019657733 -0.009445968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032048047 0.048524202 0.004782477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014495120 0.045590697 -0.020811039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023763344 -0.043156973 0.020093925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023708338 0.003674778 -0.006179235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000926736 0.000448900 0.000131137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010410163 -0.008600536 0.002101033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014008059 -0.003024596 0.003792332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037349258 -0.001837602 0.000940458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032342923 -0.025830118 0.001219540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030428505 0.003386450 -0.002605320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010223858 0.016069980 -0.011765905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010201880 -0.010932554 0.006038332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007705461 0.008546255 0.003218794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009485201 -0.010889744 -0.004698991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006025675 0.012932041 -0.006127320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001009564 -0.015320542 0.005970112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020429538 -0.002354696 0.001639247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003397401 0.013468249 0.003844892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007311306 -0.005436045 -0.003038162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004670953 -0.002861264 0.008476141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004292083 -0.000642898 -0.001451858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005522242 0.001058295 0.002393662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003863708 -0.003372888 0.002018392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007371379 0.002786029 0.000825377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001651881 -0.005829137 -0.001603422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006447841 0.001012070 -0.000723018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007051749 0.000053749 0.000214346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003561918 0.004329529 0.001418619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005681846 -0.002133901 -0.000668577</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048524202</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013940257</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">-948.633857040592</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633944611880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087571289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633940950321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003661560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633945562110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004611789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633945454664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000107446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633945622340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633945786646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633945788223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633945788339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633945788369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-948.633945788</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.443010048910e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.039841015280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.734140234335e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   402653184 MDV=   106986530</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986530 LenY=   106937689</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=  24310 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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT2810.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 09:52:20 2017</scalar>
               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13238 0.85928 0.95050 0.90943 1.02892 1.18624 1.20399 0.20873 0.37754 0.37791 1.13253 0.85916 0.97480 0.86477 1.29674 1.06194 1.01535 0.41374 0.24229 0.36903 1.13276 0.85883 0.99126 0.92983 1.30753 0.96545 1.01278 0.41914 0.25371 0.33819 1.13276 0.85883 0.99075 0.92976 1.22106 1.01516 1.05020 0.37425 0.28208 0.35937 1.15918 0.83099 0.81660 0.74471 0.95770 0.95375 1.17313 0.14030 0.06232 0.44526 1.15966 0.83047 0.89443 0.64547 1.00452 0.94578 0.95897 0.17589 0.10075 0.26238 1.17443 0.81414 0.75241 0.66362 0.82128 0.84311 0.90173 0.10299 0.09342 0.16063 1.17426 0.81390 0.74521 0.46387 0.89863 0.89928 0.84323 -0.02386 -0.10503 0.20142 1.17441 0.81407 0.76815 0.32373 0.81207 0.92841 0.81997 -0.12376 -0.10997 0.09207 1.17452 0.81394 0.78912 0.22127 0.90347 0.83982 0.74777 0.10609 0.07574 0.16670 1.17445 0.81380 0.77399 0.33580 0.87269 0.83628 0.82431 -0.05266 0.04164 0.15538 1.17436 0.81405 0.75449 0.55282 0.93229 0.90384 0.78555 0.05188 0.13367 0.19770 1.17433 0.81408 0.74738 0.56402 0.91737 0.89802 0.81728 0.03503 0.16310 0.22338 1.17441 0.81400 0.75624 0.56989 0.91734 0.92214 0.76283 0.02635 0.17459 0.20968 1.17434 0.81410 0.75065 0.54291 0.89405 0.92611 0.81115 0.04303 0.15985 0.23137 1.17438 0.81402 0.75516 0.57535 0.92539 0.90298 0.78568 0.09954 0.14312 0.19727 1.17438 0.81403 0.75443 0.57079 0.93695 0.89529 0.78328 0.12554 0.13641 0.18609 1.17437 0.81401 0.76728 0.36334 0.77547 0.93182 0.87291 -0.07266 -0.15014 0.12787 1.17439 0.81417 0.75282 0.53588 0.92461 0.90137 0.78790 0.06875 0.08085 0.20298 1.17445 0.81413 0.76044 0.52764 0.94063 0.88517 0.76494 0.13503 -0.00779 0.19854 0.51210 0.24489 0.51480 0.22849 0.50870 0.20154 0.51591 0.24101 0.50934 0.21596 0.51003 0.22904 0.50602 0.20519 0.50636 0.20588 0.51437 0.24592 0.51449 0.24594</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.234923 -0.230333 -0.209478 -0.214224 -0.283941 0.021676 -0.327760 0.089084 0.500848 0.161571 0.224327 -0.300631 -0.353985 -0.327456 -0.347551 -0.372912 -0.377168 0.395732 -0.243705 -0.193188 0.243002 0.256703 0.289756 0.243084 0.274701 0.260933 0.288789 0.287760 0.239712 0.239577</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.96098974e+00 -1.10926867e+00 3.53326884e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.5261 -2.8195 0.8981</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0869</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.3049 -112.0592 -115.4275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9957 -2.7546 -4.3790</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.0411 9.2047 5.8363 2.9957 -2.7546 -4.3790</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">426.3477 -7.5708 0.2212 6.6548 6.6743 8.5609 -10.8184 -1.5608 4.0175 5.9477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9898.8794 -970.1432 -285.7152 62.3223 -260.0362 2.0669 -17.5503 -46.4394 -0.4890 -1604.6575 -1551.9703 -203.0390 91.3143 -15.8102 -10.2400</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">-948.6339458</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.356E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.094E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.1826563,6.8434765,4.3391799,2.2272096,-2.0479566,-3.2557033</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C14H10N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.9609897 -1.1092687 0.3533269</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.22965481"
                        y3="-1.80634467"
                        z3="-0.54364249">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000117443 -0.000000049 0.000012269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000024685 -0.000001010 0.000025254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000112564 0.000226154 -0.000120837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000155736 -0.000182893 0.000084549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006866 -0.000182279 -0.000014599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000186652 -0.000045264 0.000023857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000159816 0.000176689 0.000046873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000055784 0.000048322 0.000062758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000111376 0.000034933 -0.000025307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000096470 0.000175228 -0.000025070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036554 -0.000182544 -0.000090804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014010 0.000000172 -0.000007491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000060382 -0.000010678 0.000017370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000105515 -0.000024267 0.000013134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014317 0.000013910 0.000001770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011068 -0.000001728 -0.000004088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015955 -0.000035587 0.000000826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000050340 0.000018678 0.000005016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000115246 -0.000025765 -0.000019006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000031625 0.000081382 0.000028741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000031623 -0.000054154 0.000014441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000060292 -0.000007297 -0.000032172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000028334 0.000005621 0.000006810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000046861 -0.000008527 0.000003516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015771 0.000005244 0.000005190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006249 -0.000014462 0.000002266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003063 -0.000002570 -0.000012729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009726 0.000004058 0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007730 0.000007421 -0.000003028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009691 -0.000018736 0.000000470</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.93444465"
                        y3="1.96061933"
                        z3="0.60101991"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.70052603"
                        y3="1.16976273"
                        z3="-0.82277921"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.94196412"
                        y3="-0.87045827"
                        z3="0.17200797"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.46157153"
                        y3="-0.33017395"
                        z3="0.25759886"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.21829665"
                        y3="0.10887803"
                        z3="-0.26414978"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.07174239"
                        y3="-1.67464098"
                        z3="0.34758808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.78895624"
                        y3="0.43983926"
                        z3="0.25814914"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9563926"
                        y3="-0.19330379"
                        z3="0.15226903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3449272"
                        y3="0.78054644"
                        z3="0.41032638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.19177857"
                        y3="-0.80611858"
                        z3="-0.29377744"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.53775916"
                        y3="0.95073501"
                        z3="-0.46669985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8066716"
                        y3="-1.22155359"
                        z3="0.65037844"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.77745537"
                        y3="1.42531063"
                        z3="0.51135489"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.53424524"
                        y3="-1.06338585"
                        z3="-0.6339199"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.93082814"
                        y3="1.04993269"
                        z3="-0.60176794"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.20156902"
                        y3="-1.1293488"
                        z3="0.51179677"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.75211737"
                        y3="0.00686273"
                        z3="-0.11716795"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.12768726"
                        y3="1.17064558"
                        z3="0.20937888"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.50054175"
                        y3="-0.06905877"
                        z3="-0.37403996"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.41196748"
                        y3="-1.87796237"
                        z3="1.38372285"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.35755734"
                        y3="-2.43551706"
                        z3="0.00845911"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.89784173"
                        y3="1.75502033"
                        z3="-0.83028642"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.3907258"
                        y3="-2.08259171"
                        z3="1.18236787"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.45079476"
                        y3="2.38795676"
                        z3="0.91771526"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.80176666"
                        y3="-2.02803945"
                        z3="-1.074286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.39242111"
                        y3="1.91623218"
                        z3="-1.08238904"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86688195"
                        y3="-1.90802989"
                        z3="0.89313018"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.8881606"
                        y3="1.93162107"
                        z3="0.40947467"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.54994341"
                        y3="-0.26263504"
                        z3="-0.62083235"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10N2O4/c17-14-12-3-1-2-4-13(12)20-9-15(14)10-5-7-11(8-6-10)16(18)19/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,12,13,16,17,7,9,18,8,11,10,5,6,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s1s5;;s5;s2s5s8;s1s8;s9;s9;s8;s11;s12;s13;s6s16s17;s14;s15s19;s7;s7;s12;s13;s14;s15;s16;s17;s19;s20;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029207</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H10N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.22966"
                        y3="-1.80635"
                        z3="-0.54364"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.93445"
                        y3="1.96062"
                        z3="0.60102"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.70053"
                        y3="1.16976"
                        z3="-0.82278"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.94196"
                        y3="-0.87046"
                        z3="0.17201"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.46157"
                        y3="-0.33017"
                        z3="0.2576"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.2183"
                        y3="0.10888"
                        z3="-0.26415"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.07174"
                        y3="-1.67464"
                        z3="0.34759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.78896"
                        y3="0.43984"
                        z3="0.25815"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.95639"
                        y3="-0.1933"
                        z3="0.15227"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.34493"
                        y3="0.78055"
                        z3="0.41033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.19178"
                        y3="-0.80612"
                        z3="-0.29378"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.53776"
                        y3="0.95074"
                        z3="-0.4667"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.80667"
                        y3="-1.22155"
                        z3="0.65038"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.77746"
                        y3="1.42531"
                        z3="0.51136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.53425"
                        y3="-1.06339"
                        z3="-0.63392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.93083"
                        y3="1.04993"
                        z3="-0.60177"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.20157"
                        y3="-1.12935"
                        z3="0.5118"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.75212"
                        y3="0.00686"
                        z3="-0.11717"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.12769"
                        y3="1.17065"
                        z3="0.20938"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.50054"
                        y3="-0.06906"
                        z3="-0.37404"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.41197"
                        y3="-1.87796"
                        z3="1.38372"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.35756"
                        y3="-2.43552"
                        z3="0.00846"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.89784"
                        y3="1.75502"
                        z3="-0.83029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.39073"
                        y3="-2.08259"
                        z3="1.18237"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4508"
                        y3="2.38796"
                        z3="0.91772"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.80177"
                        y3="-2.02804"
                        z3="-1.07429"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.39242"
                        y3="1.91623"
                        z3="-1.08239"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.86688"
                        y3="-1.90803"
                        z3="0.89313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.88816"
                        y3="1.93162"
                        z3="0.40948"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.54994"
                        y3="-0.26264"
                        z3="-0.62083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <formula concise="C 14 H 10 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H10N2O4/c17-14-12-3-1-2-4-13(12)20-9-15(14)10-5-7-11(8-6-10)16(18)19/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,12,13,16,17,7,9,18,8,11,10,5,6,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s1s5;;s5;s2s5s8;s1s8;s9;s9;s8;s11;s12;s13;s6s16s17;s14;s15s19;s7;s7;s12;s13;s14;s15;s16;s17;s19;s20;/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-20116.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=000029207-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000029207</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000226 0.000071 0.010031 0.002719</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.011957e-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">1412.7658255615</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.229655"
                                 y3="-1.806345"
                                 z3="-0.543642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.934445"
                                 y3="1.960619"
                                 z3="0.60102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.700526"
                                 y3="1.169763"
                                 z3="-0.822779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.941964"
                                 y3="-0.870458"
                                 z3="0.172008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.461572"
                                 y3="-0.330174"
                                 z3="0.257599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.218297"
                                 y3="0.108878"
                                 z3="-0.26415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.071742"
                                 y3="-1.674641"
                                 z3="0.347588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.788956"
                                 y3="0.439839"
                                 z3="0.258149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.956393"
                                 y3="-0.193304"
                                 z3="0.152269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.344927"
                                 y3="0.780546"
                                 z3="0.410326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.191779"
                                 y3="-0.806119"
                                 z3="-0.293777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.537759"
                                 y3="0.950735"
                                 z3="-0.4667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.806672"
                                 y3="-1.221554"
                                 z3="0.650378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.777455"
                                 y3="1.425311"
                                 z3="0.511355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.534245"
                                 y3="-1.063386"
                                 z3="-0.63392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.930828"
                                 y3="1.049933"
                                 z3="-0.601768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.201569"
                                 y3="-1.129349"
                                 z3="0.511797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.752117"
                                 y3="0.006863"
                                 z3="-0.117168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.127687"
                                 y3="1.170646"
                                 z3="0.209379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.500542"
                                 y3="-0.069059"
                                 z3="-0.37404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.411967"
                                 y3="-1.877962"
                                 z3="1.383723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.357557"
                                 y3="-2.435517"
                                 z3="0.008459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.897842"
                                 y3="1.75502"
                                 z3="-0.830286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.390726"
                                 y3="-2.082592"
                                 z3="1.182368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.450795"
                                 y3="2.387957"
                                 z3="0.917715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.801767"
                                 y3="-2.028039"
                                 z3="-1.074286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.392421"
                                 y3="1.916232"
                                 z3="-1.082389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.866882"
                                 y3="-1.90803"
                                 z3="0.89313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.888161"
                                 y3="1.931621"
                                 z3="0.409475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.549943"
                                 y3="-0.262635"
                                 z3="-0.620832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10N2O4/c17-14-12-3-1-2-4-13(12)20-9-15(14)10-5-7-11(8-6-10)16(18)19/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,12,13,16,17,7,9,18,8,11,10,5,6,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s1s5;;s5;s2s5s8;s1s8;s9;s9;s8;s11;s12;s13;s6s16s17;s14;s15s19;s7;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.144616 0.000000 8.474840 6.831947 0.000000 8.256113 7.448762 2.282629 0.000000 2.438685 2.364166 6.433388 6.426858 0.000000 7.695335 6.483340 1.292319 1.293455 5.720656 0.000000 1.467106 3.646669 7.438011 7.061842 1.479188 6.566563 0.000000 2.449700 2.422714 8.589092 8.829114 2.451456 8.031092 2.725408 0.000000 3.638282 2.901039 5.031448 5.031386 1.428444 4.292848 2.519095 3.799963 0.000000 2.895653 1.263896 7.163131 7.475386 1.427354 6.631890 2.471135 1.491462 2.512181 0.000000 1.410166 3.681176 9.124530 9.145838 2.825698 8.459756 2.379125 1.421021 4.216851 2.534587 0.000000 4.669135 2.876054 4.183706 4.808504 2.482471 3.781020 3.790140 4.416660 1.424758 3.017949 5.048264 0.000000 4.249659 4.200284 4.801113 4.177648 2.468555 3.774334 2.929545 4.902435 1.424214 3.741471 5.103776 2.457441 0.000000 3.735278 2.894357 9.574829 9.992638 3.760479 9.124580 4.117937 1.418590 5.015792 2.518555 2.443468 5.425248 6.181237 0.000000 2.423071 4.860889 10.477269 10.508934 4.233092 9.829700 3.650468 2.470123 5.614467 3.829136 1.408580 6.399522 6.471605 2.842182 0.000000 5.898499 4.149263 2.781085 3.654254 3.761859 2.496414 4.934080 5.816150 2.452061 4.402157 6.405162 1.403113 2.826880 6.810361 7.758509 0.000000 5.574089 5.163572 3.648533 2.773490 3.757912 2.490480 4.311090 6.197828 2.458914 4.932405 6.452002 2.837687 1.404793 7.431895 7.820475 2.462234 0.000000 6.265078 5.128043 2.376241 2.376709 4.243727 1.477056 5.129627 6.566123 2.815801 5.182344 6.993556 2.432375 2.425467 7.687749 8.371156 1.413276 1.410559 0.000000 4.222334 4.284941 10.877295 11.256317 4.901777 10.411098 4.956354 2.450739 6.235355 3.808127 2.812207 6.703254 7.348635 1.406830 2.460534 8.100135 8.646267 8.961693 0.000000 3.707510 5.091127 11.278296 11.483525 5.085112 10.720879 4.765806 2.830431 6.479541 4.313490 2.424889 7.112401 7.468136 2.446650 1.410657 8.508349 8.811110 9.256535 1.419953 0.000000 2.094870 3.946562 8.046418 7.520879 2.137067 7.115014 1.109355 2.921509 3.156530 2.831901 2.670315 4.486254 3.365755 4.155499 3.805659 5.601304 4.754513 5.698509 4.947693 4.803989 0.000000 2.050713 4.473247 7.098547 6.493083 2.122583 6.135015 1.097270 3.773820 2.602819 3.388135 3.283154 3.909565 2.563133 5.182142 4.442985 4.830550 3.824500 4.782303 5.983220 5.674216 1.820439 0.000000 4.748339 2.334134 4.838218 5.774157 2.716530 4.657964 4.126648 4.062865 2.182844 2.742030 4.855129 1.090212 3.446495 4.875152 6.122870 2.163885 3.927840 3.422203 6.142426 6.668939 4.841034 4.454225 0.000000 4.020271 4.700206 5.759584 4.817039 2.712411 4.641687 2.631925 4.968559 2.195258 4.034527 4.980737 3.455737 1.094263 6.282176 6.280363 3.920175 2.153483 3.410393 7.349828 7.346176 2.817358 2.135208 4.361304 0.000000 4.606400 2.571951 9.394679 9.969818 4.093830 9.041248 4.742324 2.160607 5.164506 2.697386 3.425919 5.372884 6.382868 1.094771 3.936141 6.695091 7.535924 7.656535 2.189875 3.450655 4.751005 5.801790 4.729351 6.595163 0.000000 2.635620 5.802777 10.981227 10.877546 4.847056 10.277374 4.007456 3.452132 6.166611 4.694887 2.166644 7.030778 6.877234 3.935619 1.093639 8.336079 8.208331 8.844537 3.462023 2.194592 4.189878 4.592317 6.845189 6.591087 5.029335 0.000000 6.764286 4.643017 2.439664 3.979865 4.657807 2.696269 5.904909 6.495090 3.450906 5.095140 7.168319 2.179685 3.919539 7.361260 8.480052 1.092949 3.442879 2.169498 8.649671 9.139362 6.599982 5.847222 2.512463 5.012634 7.145106 9.094067 0.000000 6.264377 6.172885 3.972330 2.429514 4.650704 2.689524 4.974142 7.086316 3.458339 5.884258 7.242075 3.930202 2.185096 8.348222 8.580457 3.443902 1.092886 2.168107 9.531423 9.629962 5.301682 4.348192 5.020288 2.499096 8.485547 8.889916 4.330447 0.000000 5.316530 4.957503 11.678893 12.159765 5.881042 11.275175 6.017213 3.442874 7.171428 4.686785 3.906438 7.541492 8.319315 2.172972 3.448453 8.920457 9.591830 9.844644 1.094277 2.183315 5.958053 7.058349 6.900582 8.348261 2.531265 4.365857 9.399739 10.494651 0.000000 4.588452 6.161948 12.335580 12.531791 6.151785 11.779504 5.739537 3.925697 7.546362 5.407745 3.417544 8.179667 8.506969 3.437688 2.168966 9.571218 9.855254 10.317885 2.183199 1.095272 5.746853 6.592653 7.719087 8.343740 4.358610 2.525548 10.188773 10.654091 2.512817 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H10N2O4</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="-2.282664"
                                 y3="-1.789127"
                                 z3="0.593565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.015407"
                                 y3="1.968683"
                                 z3="-0.610913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.640978"
                                 y3="1.214221"
                                 z3="0.730286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.875316"
                                 y3="-0.836305"
                                 z3="-0.244816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.530498"
                                 y3="-0.316645"
                                 z3="-0.248393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.15455"
                                 y3="0.14565"
                                 z3="0.190256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.137514"
                                 y3="-1.663902"
                                 z3="-0.314921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.860137"
                                 y3="0.446177"
                                 z3="-0.225564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.888331"
                                 y3="-0.174254"
                                 z3="-0.16411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.419435"
                                 y3="0.789576"
                                 z3="-0.401389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.251339"
                                 y3="-0.794726"
                                 z3="0.345768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.474446"
                                 y3="0.978447"
                                 z3="0.433955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.735003"
                                 y3="-1.205428"
                                 z3="-0.662317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.855182"
                                 y3="1.425706"
                                 z3="-0.476174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.588179"
                                 y3="-1.052266"
                                 z3="0.707198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.86891"
                                 y3="1.083427"
                                 z3="0.548736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.131366"
                                 y3="-1.107397"
                                 z3="-0.543971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.686828"
                                 y3="0.037496"
                                 z3="0.0646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.200319"
                                 y3="1.170315"
                                 z3="-0.152828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.561145"
                                 y3="-0.06389"
                                 z3="0.44951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.491261"
                                 y3="-1.8799"
                                 z3="-1.343938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.416299"
                                 y3="-2.418725"
                                 z3="0.022855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.83699"
                                 y3="1.784804"
                                 z3="0.797276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.314574"
                                 y3="-2.073663"
                                 z3="-1.178861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.537227"
                                 y3="2.384719"
                                 z3="-0.897743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.84653"
                                 y3="-2.012723"
                                 z3="1.161976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.33426"
                                 y3="1.956485"
                                 z3="1.013233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.793889"
                                 y3="-1.888273"
                                 z3="-0.925672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.965911"
                                 y3="1.926658"
                                 z3="-0.350957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.606434"
                                 y3="-0.257894"
                                 z3="0.712861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" 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 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10N2O4/c17-14-12-3-1-2-4-13(12)20-9-15(14)10-5-7-11(8-6-10)16(18)19/h1-8H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,12,13,16,17,7,9,18,8,11,10,5,6,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s1s5;;s5;s2s5s8;s1s8;s9;s9;s8;s11;s12;s13;s6s16s17;s14;s15s19;s7;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2227070 0.1408467 0.1303779</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= 9870 NPrTT= 51810 LenC2= 8350 LenP2D= 27518.</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= 220 RedAO= T EigKep= 4.85D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30.</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">-948.188937323635</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.431721635174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.757215688460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.936449916526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.495271718648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.377023531792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.440573615266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.585616925619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208593393827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.529857220155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055759705464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.577301872280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047444652126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.631237872390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053936000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633499918638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002262046249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633995184574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000495265936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.634006965732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011781158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633938673901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068291831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633938440276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000233625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633938943473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000503197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633938903116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633939153971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633939169257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633939170200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633939170313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-948.633939170301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-948.633939170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.443010675246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.039841185508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.734140353252e+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=301063835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166810 IEndB=      166810 NGot=   402653184 MDV=   106986170</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986170 LenY=   106937329</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=  24310 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652660 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=300906148.</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= 24310 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 1.02D+03 1.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 5.42D+02 4.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.25D+00 7.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 1.18D-03 4.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 2.63D-07 5.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 3.37D-11 9.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 1.27D-14 1.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 466 with 93 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 201.63 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">348.259 -6.528 166.436 -2.893 5.348 90.199</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">613.187 -13.513 434.759 -7.198 25.069 172.652</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">PT1991.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 10:00:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.82968 -18.79776 -18.79745 -18.76732 -14.20904 -14.07903 -10.03660 -10.02706 -9.99866 -9.99298 -9.97755 -9.94701 -9.94650 -9.94583 -9.94261 -9.93999 -9.93718 -9.93573 -9.93482 -9.93000 -1.10661 -1.01941 -0.97954 -0.95109 -0.89978 -0.82059 -0.80867 -0.75148 -0.72428 -0.71828 -0.71219 -0.67220 -0.65395 -0.60880 -0.59009 -0.57103 -0.56171 -0.53268 -0.52799 -0.50196 -0.48742 -0.48523 -0.46680 -0.46196 -0.45574 -0.44412 -0.42741 -0.42484 -0.42228 -0.41183 -0.41066 -0.39238 -0.39144 -0.38079 -0.37917 -0.35971 -0.35327 -0.34826 -0.34127 -0.32168 -0.30652 -0.29459 -0.26909 -0.26115 -0.25675 -0.25494 -0.23685 -0.23598 -0.23390 -0.22860</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.13814 -0.10479 -0.07107 -0.05997 -0.05096 -0.01504 0.01992 0.04946 0.06313 0.07328 0.07740 0.08375 0.08980 0.09859 0.11173 0.11688 0.12235 0.13148 0.13860 0.13975 0.14293 0.14908 0.15384 0.17030 0.17965 0.18417 0.19255 0.19533 0.20167 0.21736 0.22863 0.23271 0.24051 0.24877 0.25220 0.25686 0.26356 0.26756 0.28634 0.29572 0.30030 0.30760 0.31160 0.32043 0.32435 0.32617 0.32808 0.33534 0.34001 0.34823 0.35211 0.35836 0.36062 0.36822 0.38181 0.38442 0.38690 0.38905 0.39423 0.40194 0.40923 0.42314 0.42876 0.43756 0.44061 0.45444 0.45949 0.47272 0.47921 0.49685 0.51538 0.52725 0.53607 0.54375 0.56317 0.57467 0.58049 0.59335 0.59618 0.60040 0.60908 0.62777 0.63418 0.66590 0.67228 0.67629 0.68229 0.69354 0.69779 0.71797 0.73906 0.78195 0.80042 0.82358 0.84210 0.85606 0.85997 0.86881 0.87564 0.88126 0.89534 0.90216 0.93994 0.94984 0.95547 0.96393 0.98226 1.00620 1.01208 1.03343 1.04709 1.06432 1.09157 1.11527 1.11764 1.13171 1.17820 1.19883 1.21258 1.23680 1.28534 1.32280 1.35784 1.44314 1.44397 1.49810 1.54860 1.67079 1.74644 1.75325 22.23067 22.29921 22.46577 22.48312 22.52220 22.54098 22.54631 22.55415 22.59143 22.63912 22.65385 22.68580 22.74099 22.74879 31.34441 31.51014 41.45084 41.52220 41.53994 41.55819</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.234923 -0.230327 -0.209479 -0.214225 -0.283966 0.021669 -0.327758 0.089114 0.500863 0.161576 0.224320 -0.300644 -0.353967 -0.327457 -0.347556 -0.372916 -0.377179 0.395758 -0.243711 -0.193200 0.243004 0.256699 0.289756 0.243078 0.274696 0.260931 0.288790 0.287759 0.239714 0.239580</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.234923 -0.230327 -0.209479 -0.214225 -0.283966 0.021669 0.171946 0.089114 0.500863 0.161576 0.224320 -0.010889 -0.110890 -0.052761 -0.086624 -0.084126 -0.089419 0.395758 -0.003997 0.046380</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.96192365e+00 -1.12225230e+00 -3.00134084e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.48259353e+02 -6.52766937e+00 1.66435723e+02 -2.89316478e+00 5.34752362e+00 9.01992720e+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">-8.9939 -2.1087 -0.0005 -0.0004 0.0003 5.8602 27.2186 43.4345 57.2332</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">27.1881 43.3938 57.2188 78.9893 116.9976 125.3390 157.4480 206.1882 215.8288 233.5353 278.4447 302.0014 347.4993 380.7544 412.0565 419.6655 426.8301 469.4521 496.1946 510.0422 521.4852 525.4671 553.0514 617.3816 628.4107 664.6969 671.5289 681.2961 714.4848 738.5139 762.7195 772.3159 782.7273 800.8219 825.5900 835.5426 855.5275 881.5951 952.1838 969.8589 974.6629 989.2139 996.7744 1000.2215 1016.2470 1032.8343 1067.1760 1093.4319 1099.5569 1122.9904 1142.4285 1165.5460 1187.9344 1206.9924 1221.4673 1225.9491 1262.0780 1285.8584 1307.6243 1323.3507 1361.2265 1390.8738 1396.2047 1404.4514 1432.2629 1447.1153 1461.5443 1472.9150 1490.4248 1575.3712 1589.8721 1601.3572 1611.6533 1623.7257 2973.7849 3136.4155 3142.5033 3152.5817 3155.6165 3169.8085 3179.5385 3180.9954 3185.2075 3209.6522</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">7.3180 7.7964 7.6504 5.1459 4.9369 8.7941 6.1768 9.2690 3.9359 7.2638 5.8501 4.4143 4.5590 6.1348 2.9786 8.2803 3.8909 8.1843 4.2525 5.9432 3.7556 6.2465 5.3674 6.8971 7.1052 4.4398 5.8530 5.8041 5.6946 4.9993 2.5688 7.2502 1.7341 6.0214 1.2955 4.5614 1.8064 1.4571 9.4055 1.3745 1.3434 1.3563 1.3420 3.3101 3.1069 2.0630 2.5436 3.0780 2.9068 1.4386 1.7834 1.1791 1.6053 2.7190 1.9852 3.3163 1.4255 1.7861 1.3482 2.6852 7.3253 2.3869 5.6970 2.7945 3.9220 2.3522 1.9991 1.3525 2.3108 7.7907 7.7678 7.9298 7.2280 7.4222 1.0686 1.0975 1.0865 1.0900 1.0903 1.0954 1.1001 1.0908 1.0952 1.0955</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0032 0.0086 0.0148 0.0189 0.0398 0.0814 0.0902 0.2322 0.1080 0.2334 0.2672 0.2372 0.3244 0.5240 0.2980 0.8592 0.4176 1.0627 0.6169 0.9109 0.6018 1.0162 0.9673 1.5489 1.6532 1.1558 1.5551 1.5873 1.7128 1.6065 0.8804 2.5480 0.6260 2.2752 0.5203 1.8762 0.7790 0.6672 5.0243 0.7618 0.7519 0.7820 0.7856 1.9511 1.8905 1.2966 1.7068 2.1682 2.0706 1.0689 1.3714 0.9438 1.3347 2.3338 1.7451 2.9367 1.3378 1.7399 1.3582 2.7706 7.9972 2.7205 6.5432 3.2476 4.7403 2.9023 2.5160 1.7288 3.0243 11.3918 11.5684 11.9809 11.0615 11.5294 5.5680 6.3607 6.3218 6.3829 6.3970 6.4844 6.5525 6.5029 6.5466 6.6495</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0176 0.8305 1.4237 0.4931 1.0703 6.8199 3.7190 0.7786 7.3282 0.9204 4.1714 2.7137 11.2469 0.6047 2.0283 6.9636 1.0327 16.3958 9.4457 4.7630 2.1813 10.5587 2.3519 0.9127 4.1405 23.3351 7.2711 25.7604 22.3952 11.5955 43.8175 31.3951 50.9266 12.8714 6.5753 17.9274 44.2467 1.2754 17.2327 4.8479 5.2558 1.6922 1.1922 1.1126 134.1532 17.8436 16.6244 9.1454 44.9095 7.4651 32.1748 23.3911 280.1181 31.1046 44.2106 555.6150 103.9929 87.9563 6.1908 415.5728 101.1924 88.7288 29.2023 56.9830 31.5026 74.4665 12.0675 62.6926 75.5580 24.6495 5.6174 138.7861 290.2010 43.2018 51.2238 7.9945 3.5147 8.8687 4.8799 8.8172 17.1670 0.8920 3.4186 0.8847</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.06 0.00 0.06 0.03 0.02 0.25 0.07 0.02 -0.20 0.01 0.01 -0.18 0.00 0.01 0.20 0.03 0.01 -0.14 0.01 0.00 0.16 0.00 0.01 0.04 0.01 0.00 0.15 0.01 0.01 0.18 -0.05 -0.01 -0.03 0.05 0.00 0.11 -0.02 -0.01 0.12 0.02 0.01 -0.05 -0.09 -0.03 -0.19 0.05 0.00 0.02 -0.01 -0.01 0.03 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.07 -0.04 -0.28 0.11 -0.01 0.13 -0.01 0.01 0.24 0.07 0.00 0.14 -0.05 -0.02 0.16 0.06 0.02 0.01 -0.13 -0.05 -0.25 0.08 0.01 -0.02 -0.04 -0.02 0.00 0.00 -0.02 -0.28 -0.10 -0.06 -0.41 0.01 -0.04 -0.14 -0.05 0.07 0.14 0.05 0.11 -0.28 -0.02 -0.21 0.36 0.00 0.05 -0.03 0.01 -0.03 0.02 0.01 0.04 -0.11 -0.02 0.02 0.05 0.01 0.04 -0.04 -0.02 0.04 0.06 -0.01 -0.04 -0.06 0.03 0.10 -0.16 0.00 -0.03 0.09 -0.02 0.03 0.14 0.00 -0.09 -0.09 0.03 0.08 -0.16 0.00 -0.05 0.11 0.02 0.00 -0.01 -0.02 -0.01 0.12 -0.01 -0.07 0.00 0.04 0.10 -0.13 0.01 0.03 -0.14 0.05 0.16 -0.27 0.00 -0.07 0.16 -0.03 0.07 0.23 0.01 -0.13 -0.18 0.04 0.13 -0.27 -0.02 -0.12 0.23 -0.03 0.00 0.19 -0.01 -0.10 -0.02 -0.11 -0.10 -0.16 0.10 -0.11 -0.07 -0.07 0.22 -0.18 0.04 0.16 -0.02 -0.01 -0.13 0.01 -0.02 0.13 -0.05 -0.06 -0.09 -0.10 0.03 -0.01 -0.03 -0.01 -0.15 0.09 0.05 -0.09 -0.04 -0.04 -0.01 -0.08 -0.06 -0.14 0.12 0.03 -0.13 0.12 0.10 0.08 0.07 -0.04 0.08 -0.04 -0.06 -0.06 0.10 0.03 -0.05 0.11 -0.02 -0.01 0.06 0.10 0.18 0.12 0.03 0.17 0.06 -0.02 -0.02 -0.13 -0.11 -0.15 -0.11 -0.09 -0.17 0.14 0.07 -0.15 0.13 0.16 0.08 0.11 -0.10 0.07 -0.09 -0.10 -0.03 0.09 0.07 -0.02 0.11 0.15 0.26 0.21 0.02 0.24 0.10 -0.03 -0.03 -0.07 -0.03 0.00 -0.01 0.01 -0.10 0.21 0.03 0.11 -0.21 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.02 -0.04 0.02 0.10 -0.20 0.00 -0.10 0.21 0.00 0.03 0.08 -0.02 -0.03 -0.06 0.02 0.09 -0.19 0.00 -0.09 0.19 0.02 0.00 0.00 0.00 0.03 0.08 -0.01 0.00 0.00 0.05 0.01 -0.04 -0.01 0.00 0.00 0.04 0.19 -0.37 0.01 -0.20 0.36 0.01 0.05 0.13 -0.03 -0.05 -0.11 0.02 0.16 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                        <array dataType="xsd:double" id="a1.54" size="3">-0.000013332 0.000003345 0.000004737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000007099 -0.000013797 0.000001116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000002028 -0.000003694 -0.000014075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000010343 0.000004681 -0.000000928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000007644 0.000007086 -0.000003033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000009693 -0.000018564 -0.000000144</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.934445"
                        y3="1.960619"
                        z3="0.60102"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.700526"
                        y3="1.169763"
                        z3="-0.822779"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.941964"
                        y3="-0.870458"
                        z3="0.172008"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.461572"
                        y3="-0.330174"
                        z3="0.257599"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.218297"
                        y3="0.108878"
                        z3="-0.26415"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.071742"
                        y3="-1.674641"
                        z3="0.347588"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.788956"
                        y3="0.439839"
                        z3="0.258149"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.956393"
                        y3="-0.193304"
                        z3="0.152269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.344927"
                        y3="0.780546"
                        z3="0.410326"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.191779"
                        y3="-0.806119"
                        z3="-0.293777"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.537759"
                        y3="0.950735"
                        z3="-0.4667"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.806672"
                        y3="-1.221554"
                        z3="0.650378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.777455"
                        y3="1.425311"
                        z3="0.511355"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.534245"
                        y3="-1.063386"
                        z3="-0.63392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.930828"
                        y3="1.049933"
                        z3="-0.601768"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.201569"
                        y3="-1.129349"
                        z3="0.511797"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.752117"
                        y3="0.006863"
                        z3="-0.117168"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.127687"
                        y3="1.170646"
                        z3="0.209379"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.500542"
                        y3="-0.069059"
                        z3="-0.37404"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.411967"
                        y3="-1.877962"
                        z3="1.383723"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.357557"
                        y3="-2.435517"
                        z3="0.008459"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.897842"
                        y3="1.75502"
                        z3="-0.830286"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.390726"
                        y3="-2.082592"
                        z3="1.182368"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.450795"
                        y3="2.387957"
                        z3="0.917715"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.801767"
                        y3="-2.028039"
                        z3="-1.074286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.392421"
                        y3="1.916232"
                        z3="-1.082389"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.866882"
                        y3="-1.90803"
                        z3="0.89313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.888161"
                        y3="1.931621"
                        z3="0.409475"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.549943"
                        y3="-0.262635"
                        z3="-0.620832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10N2O4/c17-14-12-3-1-2-4-13(12)20-9-15(14)10-5-7-11(8-6-10)16(18)19/h1-8H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,14,15,12,13,16,17,7,9,18,8,11,10,5,6,2,3,4,1/E:(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:30OO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;s1s5;;s5;s2s5s8;s1s8;s9;s9;s8;s11;s12;s13;s6s16s17;s14;s15s19;s7;s7;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
