<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-3.72343"
                        y3="2.81373"
                        z3="0.49025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.7244"
                        y3="-3.12423"
                        z3="-0.89722"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.78405"
                        y3="-2.70114"
                        z3="-0.0517"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.87486"
                        y3="0.49857"
                        z3="-0.01035"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.91269"
                        y3="-2.37224"
                        z3="-0.38191"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.57758"
                        y3="2.66736"
                        z3="-0.47523"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43986"
                        y3="0.01915"
                        z3="0.28785"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.34242"
                        y3="-0.98285"
                        z3="-0.13558"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.27272"
                        y3="0.29431"
                        z3="0.13437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.92109"
                        y3="1.31924"
                        z3="0.50165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0048"
                        y3="-0.27926"
                        z3="0.5344"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.11379"
                        y3="1.4018"
                        z3="-0.19485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.70445"
                        y3="-0.68417"
                        z3="-0.3522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.27466"
                        y3="1.57894"
                        z3="0.28536"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.18629"
                        y3="0.60143"
                        z3="-0.13858"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8640"
                        y3="-0.92977"
                        z3="0.5105"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.52083"
                        y3="1.23879"
                        z3="-0.14125"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.24542"
                        y3="-1.0679"
                        z3="0.56346"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.06979"
                        y3="0.02176"
                        z3="0.23755"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.23179"
                        y3="2.10759"
                        z3="0.81935"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1780"
                        y3="-1.16829"
                        z3="1.16535"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.37907"
                        y3="-1.48169"
                        z3="-0.69319"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.23864"
                        y3="0.83965"
                        z3="-0.29967"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.22498"
                        y3="-1.78442"
                        z3="0.7442"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.16934"
                        y3="2.07592"
                        z3="-0.38801"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68997"
                        y3="-2.01778"
                        z3="0.85064"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.15374"
                        y3="-0.09351"
                        z3="0.27943"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.59556"
                        y3="2.70411"
                        z3="-0.72562"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.15045"
                        y3="3.3046"
                        z3="-1.00656"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C13H10FN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">249.15640319999983</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/C13H10FN3O2/c14-10-5-6-13(17(18)19)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-8H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,13,10,11,7,14,12,9,8,1,6,4,5,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29FO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;;s5s7;s4;s7;s4s7;s6s9;s8;s1s10;s13s14;s9;s12;s16;s17s18;s10;s11;s13;s15;s16;s17;s18;s19;s6;s6;/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-10125.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=000278863.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">19 16 16 14 14 14 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="29">18.9984033 15.9949146 15.9949146 14.0030740 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 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="29">1 0 0 2 2 2 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="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 5 5 9 11 8 12 28 29 8 10 11 13 12 16 14 20 21 17 15 22 15 23 18 24 19 25 19 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3297 1.2206 1.2211 1.4201 1.2944 1.475 1.4028 1.0141 1.0083 1.4135 1.4027 1.4863 1.4111 1.4291 1.4105 1.3951 1.0943 1.1054 1.4175 1.3894 1.0988 1.4022 1.0909 1.3893 1.0924 1.3878 1.0873 1.4047 1.0874 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 2 2 3 12 12 28 8 8 10 5 5 7 4 4 12 7 7 14 4 4 7 6 6 9 8 8 15 1 1 10 13 13 14 9 9 18 12 12 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">11 3 8 8 28 29 29 10 11 11 7 13 13 12 16 16 14 20 20 7 21 21 9 17 17 15 22 22 10 15 15 14 23 23 18 24 24 19 25 25 19 26 26 18 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">122.6573 124.2554 117.1977 118.5437 116.8849 117.2808 113.4021 118.9228 121.5926 119.4748 122.1221 117.0608 120.8149 116.3834 124.3775 119.1604 118.8007 119.7259 121.4683 117.7541 127.6701 114.5704 121.3479 119.3898 119.1024 120.4617 119.1175 120.4208 118.4519 118.328 123.2201 117.7768 120.9213 121.3016 120.8816 119.3916 119.7163 120.2534 119.6649 120.0782 119.8396 120.2266 119.9329 120.7604 119.7487 119.4904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">11 11 9 9 2 2 3 3 28 28 29 29 10 10 11 11 8 8 11 11 8 8 10 10 5 5 7 7 4 4 16 16 4 4 12 12 7 7 20 20 6 6 9 9 8 8 22 22 1 1 10 10 9 9 24 24 12 12 25 25 16 16 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 11 11 8 8 8 8 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">12 16 7 21 7 13 7 13 9 17 9 17 5 13 5 13 14 20 14 20 4 21 4 21 15 22 15 22 6 17 6 17 18 24 18 24 1 15 1 15 19 25 19 25 14 23 14 23 13 23 13 23 19 26 19 26 18 27 18 27 17 27 17 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-163.3976 19.864 -178.7256 0.3802 -171.3934 8.0753 9.231 -171.3003 -19.0048 165.6336 -158.6906 25.9479 179.9702 0.5211 -1.1771 179.3739 -0.1604 -179.3547 -179.0379 1.7679 130.5324 -48.6894 -50.6211 130.1572 179.8378 -0.2259 -0.6862 179.2501 8.0264 -176.599 -175.056 0.3186 176.6502 -2.1684 -0.0038 -178.8224 179.9942 -0.0426 -0.8261 179.1371 174.9138 -4.4139 -0.5527 -179.8804 0.4688 -179.7409 -179.4667 0.3237 179.8527 0.0632 -0.1106 -179.9 -0.0847 -179.7325 178.7301 -0.9177 0.4725 -179.7807 179.7974 -0.4558 -0.1506 -179.898 179.4982 -0.2492</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 47400 LenC2= 7816 LenP2D= 25689.</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= 210 RedAO= T EigKep= 4.43D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 150</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="81">0.00037 0.00179 0.00454 0.01072 0.01499 0.01687 0.01729 0.01748 0.01792 0.01888 0.01952 0.02030 0.02036 0.02064 0.02083 0.02097 0.02113 0.02118 0.02132 0.02143 0.02156 0.02177 0.02326 0.02779 0.04269 0.09422 0.14996 0.15712 0.15878 0.15990 0.16000 0.16001 0.16003 0.16023 0.16060 0.16104 0.21576 0.22026 0.22058 0.22491 0.23036 0.23673 0.24358 0.24728 0.24981 0.24992 0.25024 0.25472 0.27438 0.32081 0.32712 0.33776 0.34137 0.34511 0.34693 0.34722 0.34957 0.35126 0.35136 0.36281 0.39275 0.40000 0.40679 0.41547 0.42191 0.43236 0.44154 0.44423 0.45108 0.45380 0.46017 0.46162 0.46187 0.46967 0.48451 0.52637 0.56955 0.69745 0.78582 0.82361 0.95179</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.80456317D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068916 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">2.65449 2.44747 2.44988 2.65600 2.49665 2.80194 2.60298 1.92778 1.91891 2.72043 2.69728 2.78538 2.68377 2.73682 2.69849 2.63204 2.06386 2.07007 2.69859 2.64780 2.06374 2.66715 2.06505 2.64896 2.07020 2.64986 2.07162 2.69273 2.06811 2.07074 2.14863 2.13504 2.05848 2.08966 2.04395 2.12800 2.11093 2.03026 2.19549 2.05730 2.15972 2.00226 2.12120 2.00809 2.20103 2.07393 2.10761 2.06063 2.11491 2.09271 2.15724 2.03314 2.07480 2.12623 2.08213 2.11112 2.06026 2.11181 2.07001 2.06454 2.14863 2.04753 2.12879 2.10686 2.11486 2.08818 2.08004 2.09949 2.08349 2.10020 2.08718 2.09968 2.09631 2.10878 2.08512 2.08928 3.02758 -0.13186 3.10421 -0.05276 3.07697 -0.06849 -0.06786 3.06986 0.01230 -3.13715 3.12756 -0.02189 3.13903 0.00156 -0.02077 3.12495 -0.00729 3.12593 -3.13218 0.00105 3.08533 -0.04196 -0.07473 3.08117 -3.13386 0.00638 0.00396 -3.13899 -0.02436 3.12488 3.13369 -0.00025 -3.12317 0.00301 -0.00003 3.12615 -3.13825 0.00793 0.01198 -3.12503 -3.13188 0.00909 0.00183 -3.14039 -0.00368 3.13920 3.13931 -0.00100 -3.13923 0.00110 -0.00221 3.13812 -0.00122 3.13385 -3.12748 0.00760 -0.00313 -3.14038 3.13909 0.00184 0.00282 3.14006 -3.13226 0.00497</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">0.00006 -0.00004 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">0.00010 -0.00004 -0.00003 0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00002 0.00005 0.00003 -0.00002 0.00004 0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00007 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00005 -0.00002 -0.00004 0.00006 0.00005 -0.00002 -0.00003 -0.00004 0.00003 0.00002 -0.00001 0.00004 -0.00003 0.00005 0.00005 -0.00010 0.00003 0.00000 -0.00003 0.00005 -0.00005 0.00000 -0.00004 -0.00002 0.00006 -0.00006 0.00002 0.00004 0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00002 0.00034 0.00030 0.00010 0.00008 -0.00034 -0.00030 -0.00039 -0.00035 -0.00029 -0.00009 0.00089 0.00109 0.00013 0.00008 0.00012 0.00008 -0.00005 -0.00008 -0.00005 -0.00008 0.00037 0.00040 0.00037 0.00039 -0.00007 -0.00005 -0.00003 -0.00001 0.00019 0.00000 0.00023 0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00003 -0.00002 0.00006 0.00001 -0.00020 -0.00013 0.00000 0.00007 -0.00004 -0.00009 -0.00006 -0.00012 0.00002 0.00007 0.00007 0.00012 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00005 -0.00011 -0.00002 0.00004 -0.00005 0.00002 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 -0.00004 -0.00004 0.00008 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00013 -0.00007 -0.00001 -0.00002 -0.00051 -0.00052 -0.00060 -0.00061 0.00011 -0.00005 0.00042 0.00026 -0.00016 -0.00015 -0.00021 -0.00020 0.00008 0.00007 0.00012 0.00011 0.00024 0.00025 0.00019 0.00020 0.00010 0.00009 0.00009 0.00008 0.00004 0.00019 -0.00002 0.00013 -0.00012 -0.00015 -0.00005 -0.00009 -0.00003 0.00006 -0.00001 0.00007 0.00004 0.00008 -0.00012 -0.00008 0.00004 0.00004 0.00005 0.00005 -0.00004 -0.00004 -0.00012 -0.00012 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00006 0.00008 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00014 -0.00006 -0.00004 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00005 0.00003 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00003 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00002 0.00001 -0.00004 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00005 0.00000 -0.00003 -0.00003 0.00006 -0.00005 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00021 0.00023 0.00009 0.00005 -0.00085 -0.00082 -0.00099 -0.00096 -0.00018 -0.00014 0.00131 0.00135 -0.00004 -0.00007 -0.00009 -0.00012 0.00002 -0.00001 0.00007 0.00004 0.00062 0.00065 0.00056 0.00060 0.00003 0.00004 0.00006 0.00007 0.00023 0.00019 0.00021 0.00017 -0.00011 -0.00014 -0.00009 -0.00012 0.00001 0.00004 0.00004 0.00007 -0.00016 -0.00006 -0.00012 -0.00002 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 0.00003 -0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00005 -0.00012 -0.00005 0.00010 0.00003 0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">2.65463 2.44741 2.44984 2.65599 2.49670 2.80194 2.60297 1.92778 1.91892 2.72048 2.69728 2.78533 2.68380 2.73686 2.69846 2.63200 2.06386 2.07007 2.69859 2.64779 2.06375 2.66715 2.06505 2.64897 2.07020 2.64987 2.07163 2.69272 2.06811 2.07074 2.14853 2.13502 2.05852 2.08964 2.04398 2.12800 2.11094 2.03025 2.19544 2.05735 2.15974 2.00227 2.12116 2.00805 2.20106 2.07394 2.10760 2.06063 2.11493 2.09272 2.15725 2.03312 2.07481 2.12624 2.08211 2.11116 2.06021 2.11181 2.06998 2.06451 2.14869 2.04747 2.12882 2.10690 2.11487 2.08820 2.08001 2.09950 2.08351 2.10018 2.08717 2.09966 2.09634 2.10879 2.08509 2.08930 3.02779 -0.13163 3.10430 -0.05270 3.07612 -0.06931 -0.06885 3.06891 0.01211 -3.13729 3.12886 -0.02054 3.13900 0.00149 -0.02086 3.12482 -0.00727 3.12592 -3.13210 0.00108 3.08594 -0.04131 -0.07417 3.08176 -3.13383 0.00642 0.00402 -3.13891 -0.02413 3.12507 3.13390 -0.00008 -3.12328 0.00287 -0.00012 3.12603 -3.13824 0.00797 0.01202 -3.12496 -3.13204 0.00903 0.00171 -3.14040 -0.00368 3.13915 3.13930 -0.00107 -3.13925 0.00113 -0.00226 3.13812 -0.00127 3.13385 -3.12749 0.00763 -0.00315 -3.14032 3.13897 0.00179 0.00292 3.14009 -3.13220 0.00496</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">0.000056 0.000009 0.004025 0.000689</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">-2.684864e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 5 5 9 11 8 12 28 29 8 10 11 13 12 16 14 20 21 17 15 22 15 23 18 24 19 25 19 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4047 1.2951 1.2964 1.4055 1.3212 1.4827 1.3774 1.0201 1.0154 1.4396 1.4273 1.474 1.4202 1.4483 1.428 1.3928 1.0921 1.0954 1.428 1.4012 1.0921 1.4114 1.0928 1.4018 1.0955 1.4022 1.0963 1.4249 1.0944 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 2 2 3 12 12 28 8 8 10 5 5 7 4 4 12 7 7 14 4 4 7 6 6 9 8 8 15 1 1 10 13 13 14 9 9 18 12 12 19 16 16 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">11 3 8 8 28 29 29 10 11 11 7 13 13 12 16 16 14 20 20 7 21 21 9 17 17 15 22 22 10 15 15 14 23 23 18 24 24 19 25 25 19 26 26 18 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">123.1072 122.3289 117.9421 119.7287 117.1097 121.9257 120.9472 116.3252 125.7922 117.8749 123.7428 114.7211 121.5357 115.0553 126.1096 118.8275 120.7572 118.0654 121.1757 119.9034 123.6007 116.4904 118.8775 121.8238 119.2972 120.9581 118.0441 120.9977 118.6026 118.2895 123.1074 117.3146 121.971 120.7144 121.1726 119.6439 119.1778 120.2919 119.3752 120.3328 119.5864 120.3026 120.11 120.8242 119.4685 119.7069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">11 11 9 9 2 2 3 3 28 28 29 29 10 10 11 11 8 8 11 11 8 8 10 10 5 5 7 7 4 4 16 16 4 4 12 12 7 7 20 20 6 6 9 9 8 8 22 22 1 1 10 10 9 9 24 24 12 12 25 25 16 16 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 11 11 8 8 8 8 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">12 16 7 21 7 13 7 13 9 17 9 17 5 13 5 13 14 20 14 20 4 21 4 21 15 22 15 22 6 17 6 17 18 24 18 24 1 15 1 15 19 25 19 25 14 23 14 23 13 23 13 23 19 26 19 26 18 27 18 27 17 27 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">173.4678 -7.5548 177.8578 -3.0228 176.2973 -3.9244 -3.8881 175.8902 0.7045 -179.7455 179.1958 -1.2541 179.8534 0.0896 -1.1901 179.0462 -0.4179 179.1026 -179.4605 0.06 176.7763 -2.4042 -4.2817 176.5379 -179.5568 0.3656 0.2269 -179.8507 -1.3957 179.0426 179.5472 -0.0144 -178.9445 0.1727 -0.0018 179.1153 -179.8083 0.4544 0.6863 -179.051 -179.4436 0.5209 0.1046 -179.9309 -0.2107 179.8627 179.8692 -0.0574 -179.8648 0.0628 -0.1266 179.8009 -0.0701 179.5564 -179.1913 0.4352 -0.1794 -179.9303 179.8565 0.1055 0.1618 179.9121 -179.4655</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="-3.723433"
                                 y3="2.81373"
                                 z3="0.490252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.7244"
                                 y3="-3.124229"
                                 z3="-0.89722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.784052"
                                 y3="-2.701141"
                                 z3="-0.051702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.87486"
                                 y3="0.498565"
                                 z3="-0.010354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.912686"
                                 y3="-2.372241"
                                 z3="-0.381911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.577584"
                                 y3="2.667357"
                                 z3="-0.475228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.43986"
                                 y3="0.019151"
                                 z3="0.287853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.342419"
                                 y3="-0.982848"
                                 z3="-0.135575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.272719"
                                 y3="0.294308"
                                 z3="0.134368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.921091"
                                 y3="1.319237"
                                 z3="0.501647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.004799"
                                 y3="-0.279256"
                                 z3="0.534395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.113791"
                                 y3="1.401797"
                                 z3="-0.194851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.704447"
                                 y3="-0.684166"
                                 z3="-0.3522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.274664"
                                 y3="1.578938"
                                 z3="0.285364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.186286"
                                 y3="0.601433"
                                 z3="-0.138583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.864004"
                                 y3="-0.929774"
                                 z3="0.510502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.520827"
                                 y3="1.238785"
                                 z3="-0.141254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.245418"
                                 y3="-1.067895"
                                 z3="0.563455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.069792"
                                 y3="0.021759"
                                 z3="0.237545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.231788"
                                 y3="2.107589"
                                 z3="0.819345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.178001"
                                 y3="-1.168294"
                                 z3="1.165346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.379072"
                                 y3="-1.48169"
                                 z3="-0.693193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.238637"
                                 y3="0.839654"
                                 z3="-0.299672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.224977"
                                 y3="-1.784421"
                                 z3="0.744198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.169343"
                                 y3="2.075924"
                                 z3="-0.388005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.689971"
                                 y3="-2.01778"
                                 z3="0.850636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.153738"
                                 y3="-0.093505"
                                 z3="0.279429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.595556"
                                 y3="2.704108"
                                 z3="-0.72562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.150452"
                                 y3="3.304602"
                                 z3="-1.006563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H10FN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">249.15640319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10FN3O2/c14-10-5-6-13(17(18)19)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-8H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,13,10,11,7,14,12,9,8,1,6,4,5,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29FO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;;s5s7;s4;s7;s4s7;s6s9;s8;s1s10;s13s14;s9;s12;s16;s17s18;s10;s11;s13;s15;s16;s17;s18;s19;s6;s6;/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">0.6163200 0.2075287 0.1593492</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="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   F  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   N  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13092 0.86135 1.02535 0.90472 1.39983 1.16425 1.38323 0.46602 0.33116 0.48689 1.13260 0.85893 0.98173 0.90852 1.13908 1.18624 1.02554 0.30329 0.32630 0.31994 1.13259 0.85893 0.98100 0.90953 0.95285 1.32115 1.08002 0.18679 0.41157 0.35452 1.15967 0.83039 0.87898 0.73421 0.95656 1.05221 0.93991 -0.02657 0.25713 0.28959 1.15949 0.83052 0.89993 0.56261 0.97388 1.02710 0.98485 0.07992 0.19141 0.24881 1.15915 0.83121 0.82618 0.77465 0.99455 0.98433 1.15045 0.18551 0.23747 0.48593 1.17436 0.81379 0.75995 0.42427 0.92570 0.91286 0.76514 -0.14901 -0.14795 0.15619 1.17430 0.81382 0.75630 0.42967 0.93171 0.79389 0.87363 -0.11099 -0.00277 0.19641 1.17428 0.81407 0.75800 0.34790 0.83349 0.92401 0.85674 -0.03407 -0.02986 0.19952 1.17430 0.81402 0.74942 0.56813 0.91465 0.92849 0.80549 0.18564 0.16399 0.23107 1.17436 0.81400 0.76660 0.53871 0.88884 0.88164 0.82304 0.01826 0.20298 0.22638 1.17443 0.81393 0.76854 0.36295 0.93847 0.84329 0.77820 -0.06141 -0.04002 0.19122 1.17438 0.81401 0.75624 0.54936 0.91712 0.94280 0.75903 0.08995 0.10455 0.20580 1.17446 0.81391 0.78944 0.26063 0.95362 0.73800 0.82903 -0.08882 0.01250 0.15542 1.17431 0.81413 0.74949 0.55077 0.94243 0.90695 0.80006 0.15915 0.05688 0.22546 1.17434 0.81405 0.75443 0.51769 0.94139 0.92011 0.77136 0.04853 0.11765 0.23106 1.17430 0.81412 0.74800 0.51616 0.90352 0.92818 0.81703 0.06187 0.15759 0.25128 1.17434 0.81414 0.74978 0.52368 0.91720 0.92342 0.79638 0.00957 0.12477 0.24133 1.17440 0.81412 0.75822 0.51342 0.94643 0.90562 0.76339 0.14157 -0.01059 0.20936 0.50518 0.20521 0.50768 0.23688 0.50406 0.21128 0.50910 0.22173 0.51673 0.23693 0.51878 0.25107 0.51888 0.24873 0.51836 0.25254 0.49298 0.19010 0.50476 0.20496</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2009 3.0875 0.0071</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0940</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.9607 -114.6346 -110.0373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6753 -2.8064 -9.6932</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.9168 -9.7571 -5.1597 1.6753 -2.8064 -9.6932</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.4013 49.8011 -15.0778 59.3236 9.9914 -20.0963 -9.7640 0.3101 -9.0248 -11.4158</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5318.9931 -1954.6277 -233.7146 -115.5313 -45.7712 -179.0900 -160.2747 -91.7821 -47.5263 -1336.3459 -1129.5108 -334.0543 -121.4136 -91.3928 -63.8376</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="F"
                                 id="a1"
                                 x3="-3.449456"
                                 y3="2.983669"
                                 z3="0.028139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.298754"
                                 y3="-3.313764"
                                 z3="-0.090259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.048449"
                                 y3="-3.023317"
                                 z3="-0.165887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.932866"
                                 y3="0.540978"
                                 z3="0.048804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.253606"
                                 y3="-2.549066"
                                 z3="-0.107642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.527815"
                                 y3="2.704189"
                                 z3="-0.296325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.394914"
                                 y3="-0.121523"
                                 z3="0.001306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.465155"
                                 y3="-1.082196"
                                 z3="-0.062799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.317673"
                                 y3="0.3200"
                                 z3="0.143121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.779067"
                                 y3="1.252741"
                                 z3="0.034697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.043958"
                                 y3="-0.436405"
                                 z3="0.056581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.140184"
                                 y3="1.499299"
                                 z3="-0.030642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.826044"
                                 y3="-0.677196"
                                 z3="-0.092845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.12264"
                                 y3="1.617876"
                                 z3="-0.002973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.175065"
                                 y3="0.679523"
                                 z3="-0.06567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.954179"
                                 y3="-0.930356"
                                 z3="0.408812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.559947"
                                 y3="1.38179"
                                 z3="0.068079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.34935"
                                 y3="-1.028912"
                                 z3="0.50234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.150225"
                                 y3="0.136748"
                                 z3="0.328348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.990233"
                                 y3="2.005373"
                                 z3="0.098518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.310862"
                                 y3="-1.498341"
                                 z3="0.088697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.592076"
                                 y3="-1.454184"
                                 z3="-0.139044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.216487"
                                 y3="1.009674"
                                 z3="-0.090323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.344218"
                                 y3="-1.828198"
                                 z3="0.556952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.183707"
                                 y3="2.273841"
                                 z3="-0.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.821874"
                                 y3="-1.993148"
                                 z3="0.713694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.240961"
                                 y3="0.062233"
                                 z3="0.402484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.508951"
                                 y3="2.706588"
                                 z3="-0.347219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.058578"
                                 y3="3.561784"
                                 z3="-0.41444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H10FN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">249.15640319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10FN3O2/c14-10-5-6-13(17(18)19)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-8H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,13,10,11,7,14,12,9,8,1,6,4,5,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29FO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;;s5s7;s4;s7;s4s7;s6s9;s8;s1s10;s13s14;s9;s12;s16;s17s18;s10;s11;s13;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.300348 0.000000 6.471968 2.270231 0.000000 5.017162 5.725816 4.083614 0.000000 5.662124 1.295143 1.296422 4.441447 0.000000 5.992592 8.378969 6.753592 2.709697 7.105933 0.000000 3.723450 3.717982 2.927184 2.420686 2.577245 4.843659 0.000000 4.184301 2.382338 2.405335 3.767452 1.482725 6.270646 1.439590 0.000000 6.353593 6.693501 4.754371 1.405496 5.402872 2.433439 3.741438 4.988387 0.000000 2.405484 4.814356 4.342662 2.803816 3.833952 4.556919 1.427337 2.435601 4.202981 0.000000 4.888932 4.412990 2.816906 1.321172 3.125558 4.019629 1.473961 2.593636 2.397795 2.485380 0.000000 6.755010 8.039219 6.165792 2.407684 6.744491 1.377440 4.816139 6.171303 1.448262 4.925859 3.652557 0.000000 3.682171 2.688779 3.636572 4.914391 2.444725 7.200465 2.495602 1.420192 6.228591 2.816210 3.880365 7.298584 0.000000 1.404695 4.935555 5.086205 4.196369 4.257885 5.761404 2.451645 2.779614 5.594894 1.392814 3.775044 6.264007 2.402126 0.000000 2.417519 4.088381 4.847350 5.111091 3.757333 7.005789 2.894028 2.455087 6.506036 2.465656 4.365822 7.361123 1.401156 1.411395 0.000000 7.514722 6.710356 4.553219 2.525893 5.477954 3.726783 4.442396 5.441935 1.427978 5.225849 2.972783 2.476073 6.803468 6.602331 7.324136 0.000000 8.168118 9.156007 7.135392 3.723313 7.868102 2.451752 6.142050 7.445833 2.482100 6.340416 4.868277 1.428034 8.636560 7.686542 8.764218 2.835596 0.000000 8.783339 8.004074 5.793135 3.787164 6.803086 4.229881 5.837033 6.838107 2.465017 6.556076 4.368771 2.852718 8.204573 7.943013 8.712464 1.401771 2.458540 0.000000 9.063642 9.136000 6.975230 4.245900 7.887991 3.722768 6.558392 7.722230 2.844510 7.024725 5.145514 2.454727 9.022933 8.410934 9.349379 2.442908 1.402248 1.424934 0.000000 2.647602 5.801561 5.035973 2.417691 4.730912 3.608450 2.167234 3.425565 3.712778 1.092148 2.652091 4.163308 3.908275 2.169703 3.453692 4.926781 5.585184 6.154762 6.422601 0.000000 5.850818 4.044392 2.058663 2.132441 2.778322 4.767010 2.193841 2.811121 2.708619 3.455311 1.095435 4.123730 4.221520 4.637688 4.989034 2.722537 5.133255 4.086667 5.113744 3.737507 0.000000 4.585637 2.265634 3.875589 5.877154 2.582284 8.246797 3.466631 2.160551 7.139467 3.907768 4.750469 8.277841 1.092085 3.408124 2.175313 7.584228 9.583589 8.974482 9.882406 4.999824 4.908423 0.000000 2.651997 4.729674 5.800282 6.168758 4.630723 7.930198 3.986530 3.456371 7.569262 3.448270 5.457564 8.371215 2.186062 2.182140 1.092780 8.412647 9.784796 9.798587 10.411820 4.346067 6.072378 2.542216 0.000000 7.549859 5.871023 3.668923 2.804127 4.701204 4.615660 4.147601 4.906188 2.187857 5.173627 2.734713 3.471465 6.310244 6.486561 7.012658 1.095500 3.930964 2.159258 3.433213 5.101470 2.112488 6.981151 8.101650 0.000000 8.662766 10.157473 8.179880 4.591816 8.864319 2.700708 7.001432 8.352729 3.474732 7.037915 5.811759 2.185611 9.480780 8.332418 9.493602 3.931848 1.096257 3.452959 2.172726 6.181862 6.164148 10.462793 10.476782 5.027192 0.000000 9.677479 8.266497 6.024584 4.689165 7.144653 5.324267 6.531381 7.384685 3.456477 7.387101 5.067912 3.947063 8.784574 8.756050 9.417829 2.170430 3.446104 1.094396 2.189238 7.081469 4.580905 9.467846 10.508667 2.488083 4.352008 0.000000 10.128135 10.131451 7.935941 5.341364 8.901505 4.610392 7.648614 8.793331 3.940292 8.116245 6.226647 3.444935 10.106271 9.500602 10.444799 3.433396 2.163069 2.186038 1.095789 7.493888 6.140027 10.952053 11.507112 4.333843 2.494962 2.516992 0.000000 4.980308 7.708741 6.277339 2.275648 6.468086 1.020138 4.068429 5.498118 2.567152 3.615327 3.491083 2.053945 6.322726 4.770265 6.041217 3.985929 3.352035 4.769023 4.507699 2.633686 4.393958 7.387685 6.940967 4.698881 3.711118 5.847095 5.472348 0.000000 6.548634 9.369841 7.764857 3.722703 8.102834 1.015446 5.794237 7.225083 3.371791 5.379239 5.029444 2.099477 8.091378 6.492730 7.794528 4.568146 2.690596 4.856034 4.081372 4.367885 5.779962 9.152502 8.665738 5.523208 2.509804 5.936259 4.800186 1.771221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5898079 0.2018537 0.1510154</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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 47400 LenC2= 7771 LenP2D= 25447.</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= 210 RedAO= T EigKep= 4.28D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 203 203 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">-914.312229317428</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.385620046942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073390729514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.607325076260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.778294970682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.446808028099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.839482951839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.358621479425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.088186548674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.660844664883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.302223185457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.673380740483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012536075601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.683041127059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009660386575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.689968223846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006927096787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690403782681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000435558835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690431551729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027769049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690436700133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005148404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690478909259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042209126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690476617141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002292119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690479527027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002909886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690479604946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690479610393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690479648257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690479650182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690479650303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.690479650333</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">-914.690479650</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">9.115276540588e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.759524428197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.622811012993e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 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">7.90437961e-02 1.21470127e+00 2.78859157e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">9 8 8 7 7 7 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">-0.019852801 0.054118547 0.009236709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064456766 -0.059168070 -0.041168354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.090702662 -0.027271387 0.025101621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015874626 0.012507409 0.000354693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025160632 0.068367751 0.010245924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002535615 -0.011810419 -0.004906303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012054186 -0.011907174 0.002862453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012135809 0.010435484 0.002917543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008296208 0.004708941 -0.002367041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003677128 0.003822179 -0.001909163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013263876 -0.007028493 0.004106734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001607972 0.013840900 0.000541056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004497123 -0.015648081 -0.004459448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013683180 -0.035429025 -0.006404083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004970438 0.000813519 -0.000840077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007569237 -0.005576623 0.002159815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002622359 0.005729636 -0.001568979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004791899 -0.009884034 0.003871342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012009949 -0.003322914 0.000457436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001484182 -0.000281821 -0.000171420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006355515 0.005744772 -0.000688308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003327664 0.002127679 0.001005303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887083 0.002414553 0.000550266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001308104 -0.002232104 -0.000686280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002888462 0.005281418 -0.001207161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875277 -0.004586645 0.001084126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003455931 -0.000015499 -0.000290051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009946568 -0.003891925 0.003834768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009898293 0.008141426 -0.001663121</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.090702662</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019230650</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719053523285</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719210338339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156815054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719211729946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001391608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719224700823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012970876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719197825843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026874980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719223601622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025775779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719225826924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002225303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719225823174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719225849929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719225850857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719225850993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719225851014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-914.719225851</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.104885098530e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.716046808413e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.601818694857e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 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">
                  <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="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-24.295154 -18.798613 -18.797564 -14.211231 -14.023891 -14.021205 -10.017964 -9.985180 -9.970607 -9.964862 -9.951917 -9.948234 -9.946587 -9.944484 -9.938438 -9.922601 -9.918203 -9.916897 -9.911859 -1.124722 -1.107128 -0.950135 -0.881547 -0.850979 -0.825865 -0.771960 -0.749250 -0.731831 -0.686816 -0.676439 -0.650016 -0.617146 -0.587042 -0.566224 -0.550133 -0.536381 -0.498232 -0.493240 -0.490015 -0.484330 -0.474305 -0.467568 -0.455485 -0.436048 -0.419045 -0.416275 -0.414084 -0.411689 -0.400769 -0.397862 -0.384263 -0.377788 -0.364944 -0.352709 -0.342356 -0.330093 -0.321275 -0.319365 -0.289066 -0.272482 -0.265749 -0.259837 -0.255826 -0.242330 -0.225155 -0.219954 -0.187102 -0.143695 -0.109895 -0.056240 -0.044866 -0.030761 -0.005021 0.031142 0.048496 0.055717 0.080906 0.083344 0.096673 0.106425 0.107263 0.115518 0.125160 0.133432 0.136391 0.150501 0.163724 0.174674 0.177190 0.190698 0.196678 0.199786 0.209301 0.226711 0.227737 0.235920 0.238916 0.253889 0.257090 0.263791 0.272407 0.278196 0.282489 0.295053 0.301893 0.307556 0.321389 0.326550 0.330533 0.339225 0.343355 0.346932 0.354622 0.359194 0.367929 0.372025 0.372929 0.377105 0.383443 0.385278 0.390008 0.394413 0.396198 0.408445 0.413115 0.418490 0.429499 0.449907 0.457202 0.461311 0.468986 0.474265 0.485425 0.504454 0.521036 0.524743 0.549383 0.564768 0.566693 0.589408 0.594162 0.605382 0.611766 0.612533 0.626919 0.639127 0.646145 0.674937 0.682887 0.687343 0.690137 0.704421 0.720376 0.735126 0.773538 0.816071 0.821878 0.857589 0.874132 0.878433 0.887930 0.905767 0.921026 0.926660 0.947323 0.960814 0.970414 0.981817 0.995512 1.006691 1.031764 1.052911 1.074881 1.109145 1.124073 1.148765 1.150135 1.188255 1.196239 1.220530 1.247577 1.325623 1.354562 1.382437 1.414738 1.421377 1.487673 1.559263 1.569157 1.759815 1.917995 22.230767 22.312073 22.472672 22.533393 22.541998 22.566319 22.610232 22.641997 22.653194 22.659737 22.674403 22.743019 22.760339 31.342473 31.484524 31.550874 41.454096 41.558927 52.970681</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">37.167742 29.116655 29.116793 22.047181 22.046062 22.045381 15.956801 15.954560 15.956066 15.954482 15.953682 15.955241 15.953996 15.954261 15.952556 15.956143 15.954563 15.954934 15.955754 3.667902 2.487545 2.813900 1.846517 1.914607 1.658642 1.570851 1.945106 1.656450 1.706250 1.720333 2.095325 1.688431 1.513495 1.541378 1.920732 1.682632 1.424337 1.786678 1.463046 2.429146 1.570089 1.689129 1.882677 1.902202 1.571521 1.428802 2.072639 1.443760 1.459017 1.472864 1.561081 1.259174 2.068187 1.482981 1.424963 2.434606 1.412585 1.402157 1.213008 1.535689 2.159780 2.289069 1.738714 2.370150 1.435774 1.977438 1.500042 2.290157 1.694849 1.665501 1.744059 1.596753 1.699445 2.451234 2.136427 2.376119 1.841440 1.474433 1.328648 1.581001 1.926353 1.825380 1.184262 1.581273 1.323071 1.996826 1.814683 1.800629 1.805586 1.646780 1.635207 1.961936 1.127659 1.590401 1.433554 1.822311 1.917026 1.299388 1.347625 1.523362 1.487936 1.416869 1.405698 1.481958 1.740532 1.415161 1.373892 1.654635 1.424143 2.118212 2.017088 1.709888 1.706557 1.848874 2.349222 1.633629 1.871825 2.221130 1.888161 1.869703 1.568108 2.346379 1.514378 2.222125 2.066445 2.113213 2.333117 1.697073 2.256879 2.151489 1.864793 1.994431 1.761944 2.053277 1.871953 2.439520 2.652345 2.047654 2.305201 2.400740 2.740636 2.188556 2.898607 3.336870 2.167945 2.015634 1.928331 2.387859 2.547210 2.875999 2.532123 2.398581 2.368857 2.317096 2.453884 2.603027 2.446220 2.648344 2.822666 3.298151 2.942005 2.814960 2.931821 2.895414 2.936231 2.885266 2.949989 2.924833 2.848823 2.848553 2.960475 2.959709 2.780444 2.829460 2.726613 2.912092 2.857630 2.868248 2.728469 2.864181 2.711845 2.888329 3.578222 3.378759 2.971928 3.358751 3.422085 3.694555 4.778479 5.327398 6.412651 57.411180 57.411173 57.409365 57.406551 57.407806 57.402387 57.405281 57.400059 57.397007 57.397598 57.392961 57.381725 57.381173 80.066596 80.071083 80.067094 105.851437 105.838227 135.434759</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.104885098530D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4737.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T14:59:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F O O N N N 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="29">-0.153714 -0.182168 -0.188943 -0.072075 0.041496 -0.629434 0.364700 0.144029 0.155927 -0.535207 -0.334823 0.230407 -0.313231 0.361814 -0.379630 -0.290614 -0.372045 -0.274611 -0.215935 0.289614 0.255443 0.284665 0.269176 0.246338 0.230147 0.232389 0.229092 0.316915 0.290278</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               delimiter="|"
                               dictRef="x:label"
                               size="210">1   F  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   N  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">1.13099 0.86131 1.02688 0.91713 1.41240 1.11277 1.39007 0.48704 0.34881 0.50497 1.13276 0.85883 0.99027 0.93175 1.04245 1.19557 1.04955 0.27345 0.36174 0.37594 1.13274 0.85885 0.98795 0.93294 0.93278 1.31006 1.05053 0.20981 0.42590 0.38535 1.15964 0.83041 0.87338 0.74208 0.95651 1.16300 0.82922 -0.01439 0.27540 0.29808 1.15967 0.83047 0.89314 0.65373 0.93999 0.99773 0.96767 0.04633 0.17429 0.31347 1.15904 0.83136 0.81626 0.75414 1.00290 0.96693 1.18539 0.22500 0.18840 0.52127 1.17440 0.81381 0.75678 0.47268 0.91965 0.90686 0.76121 -0.15392 -0.21084 0.20719 1.17435 0.81389 0.75717 0.42980 0.94258 0.77037 0.86032 -0.13744 -0.06093 0.22910 1.17429 0.81409 0.75729 0.35726 0.83592 0.91730 0.85079 -0.04530 -0.03885 0.22954 1.17430 0.81399 0.74902 0.58564 0.93031 0.93328 0.77644 0.13088 0.18734 0.23127 1.17435 0.81403 0.76250 0.56580 0.88633 0.95890 0.74841 0.01652 0.22257 0.21375 1.17445 0.81392 0.77060 0.35515 0.93593 0.85425 0.76069 -0.10186 -0.02495 0.17180 1.17438 0.81403 0.75687 0.55920 0.92800 0.94874 0.73654 0.08890 0.10403 0.21618 1.17455 0.81389 0.78391 0.32140 0.96805 0.69592 0.81788 -0.11935 -0.00344 0.19264 1.17434 0.81413 0.75061 0.55920 0.94294 0.91021 0.78015 0.14176 0.04746 0.24481 1.17437 0.81407 0.75497 0.52595 0.93295 0.91979 0.76304 0.05483 0.11096 0.23409 1.17431 0.81415 0.74645 0.52902 0.89387 0.92854 0.81329 0.06072 0.14969 0.26324 1.17437 0.81416 0.74999 0.53825 0.90983 0.92309 0.78373 0.01792 0.10834 0.24898 1.17445 0.81413 0.75976 0.53020 0.94365 0.90826 0.74020 0.13650 -0.03176 0.22803 0.50461 0.20600 0.50829 0.20985 0.50475 0.20353 0.50776 0.22371 0.51553 0.24437 0.51433 0.26045 0.51492 0.25289 0.51540 0.25585 0.48205 0.17991 0.49422 0.19624</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F O O N N N 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="29">-0.192367 -0.212303 -0.226910 -0.113334 0.023508 -0.650704 0.352200 0.220792 0.147661 -0.512458 -0.363156 0.290017 -0.326877 0.354543 -0.365601 -0.285006 -0.373282 -0.268655 -0.203417 0.289386 0.281866 0.291717 0.268526 0.240107 0.225227 0.232187 0.228751 0.338047 0.309535</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02736261e+00 1.72306799e+00 -1.43876767e-03</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">2.6113 4.3796 -0.0037</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0990</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.0056 -115.8074 -112.7171</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0833 0.5456 -3.6850</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.8378 -9.9640 -6.8737 1.0833 0.5456 -3.6850</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.5807 90.9605 -14.7391 99.7501 33.2759 -2.7048 -14.6824 -5.8136 -6.3317 -8.5649</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5446.8808 -2180.2365 -146.4949 -280.9731 -62.3048 -285.5546 -30.6946 -122.2235 17.0437 -1423.9952 -1167.7149 -367.1896 -33.8575 -51.4920 -110.4179</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">-914.7192259</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.588E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.653E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.5184666,-7.408019,-5.1104476,0.80539,0.4056384,-2.7396946</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H10F1N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0273626 1.723068 -0.0014388</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-3.44945639"
                        y3="2.98366871"
                        z3="0.02813933">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014939 0.000052698 -0.000002521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000040759 0.000012315 -0.000000426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032027 0.000001456 0.000000129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000031043 0.000037133 0.000000485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013446 -0.000024703 0.000017385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002987 -0.000003246 0.000021471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024815 0.000021139 0.000001815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004137 -0.000034088 -0.000001648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027606 -0.000028647 -0.000005536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019383 0.000008333 -0.000005168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018468 -0.000028900 0.000002541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006986 0.000019294 -0.000006456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002476 0.000028247 0.000003687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000031634 -0.000071783 -0.000003884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011029 -0.000007046 0.000001633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001653 0.000008902 -0.000005206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003530 0.000002040 -0.000002073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004120 0.000002575 0.000003564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001375 -0.000000801 -0.000002519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002629 -0.000002504 -0.000000789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002847 0.000002391 0.000000829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002148 -0.000005407 0.000003081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000074 -0.000003244 0.000002154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000665 0.000000491 0.000006453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000461 0.000002032 -0.000002911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001575 0.000002350 0.000002426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000579 0.000005205 -0.000001936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002289 0.000001874 -0.000004926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001364 0.000001895 -0.000021654</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.29875362"
                        y3="-3.31376363"
                        z3="-0.09025924"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.04844903"
                        y3="-3.0233175"
                        z3="-0.16588718"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.93286551"
                        y3="0.54097805"
                        z3="0.04880377"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.25360649"
                        y3="-2.54906647"
                        z3="-0.10764201"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.52781535"
                        y3="2.70418853"
                        z3="-0.2963247"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.39491425"
                        y3="-0.12152298"
                        z3="0.00130639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.46515545"
                        y3="-1.08219594"
                        z3="-0.06279928"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.31767348"
                        y3="0.32000005"
                        z3="0.14312106"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7790674"
                        y3="1.25274111"
                        z3="0.03469651"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.04395824"
                        y3="-0.43640502"
                        z3="0.05658125"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.14018361"
                        y3="1.49929902"
                        z3="-0.030642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.82604438"
                        y3="-0.6771957"
                        z3="-0.09284514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.12264001"
                        y3="1.61787574"
                        z3="-0.00297293"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.17506523"
                        y3="0.67952276"
                        z3="-0.06566954"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.95417907"
                        y3="-0.93035554"
                        z3="0.40881177"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.55994709"
                        y3="1.38179007"
                        z3="0.06807898"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.34934966"
                        y3="-1.02891175"
                        z3="0.50234048"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.15022477"
                        y3="0.1367477"
                        z3="0.32834835"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.99023337"
                        y3="2.00537252"
                        z3="0.09851753"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.31086209"
                        y3="-1.49834126"
                        z3="0.08869679"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.59207614"
                        y3="-1.4541844"
                        z3="-0.13904353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.2164871"
                        y3="1.00967387"
                        z3="-0.0903228"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.34421765"
                        y3="-1.82819842"
                        z3="0.55695218"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.18370721"
                        y3="2.27384131"
                        z3="-0.06209969"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.82187444"
                        y3="-1.99314816"
                        z3="0.71369356"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.24096108"
                        y3="0.06223257"
                        z3="0.40248357"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50895053"
                        y3="2.70658794"
                        z3="-0.34721907"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.05857805"
                        y3="3.56178382"
                        z3="-0.41444044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">249.15640319999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10FN3O2/c14-10-5-6-13(17(18)19)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-8H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,13,10,11,7,14,12,9,8,1,6,4,5,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29FO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;;s5s7;s4;s7;s4s7;s6s9;s8;s1s10;s13s14;s9;s12;s16;s17s18;s10;s11;s13;s15;s16;s17;s18;s19;s6;s6;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H10FN3O2)]</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="F"
                        id="a1"
                        x3="-3.44946"
                        y3="2.98367"
                        z3="0.02814"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.29875"
                        y3="-3.31376"
                        z3="-0.09026"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.04845"
                        y3="-3.02332"
                        z3="-0.16589"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.93287"
                        y3="0.54098"
                        z3="0.0488"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.25361"
                        y3="-2.54907"
                        z3="-0.10764"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.52782"
                        y3="2.70419"
                        z3="-0.29633"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.39491"
                        y3="-0.12152"
                        z3="0.00131"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.46516"
                        y3="-1.0822"
                        z3="-0.0628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.31767"
                        y3="0.3200"
                        z3="0.14312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77907"
                        y3="1.25274"
                        z3="0.0347"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.04396"
                        y3="-0.43641"
                        z3="0.05658"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.14018"
                        y3="1.4993"
                        z3="-0.03064"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.82604"
                        y3="-0.6772"
                        z3="-0.09285"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.12264"
                        y3="1.61788"
                        z3="-0.00297"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.17507"
                        y3="0.67952"
                        z3="-0.06567"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.95418"
                        y3="-0.93036"
                        z3="0.40881"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.55995"
                        y3="1.38179"
                        z3="0.06808"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.34935"
                        y3="-1.02891"
                        z3="0.50234"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.15022"
                        y3="0.13675"
                        z3="0.32835"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.99023"
                        y3="2.00537"
                        z3="0.09852"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.31086"
                        y3="-1.49834"
                        z3="0.0887"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.59208"
                        y3="-1.45418"
                        z3="-0.13904"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.21649"
                        y3="1.00967"
                        z3="-0.09032"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.34422"
                        y3="-1.8282"
                        z3="0.55695"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.18371"
                        y3="2.27384"
                        z3="-0.0621"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.82187"
                        y3="-1.99315"
                        z3="0.71369"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.24096"
                        y3="0.06223"
                        z3="0.40248"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50895"
                        y3="2.70659"
                        z3="-0.34722"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.05858"
                        y3="3.56178"
                        z3="-0.41444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C13H10FN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">249.15640319999983</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/C13H10FN3O2/c14-10-5-6-13(17(18)19)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-8H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,13,10,11,7,14,12,9,8,1,6,4,5,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29FO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;;s5s7;s4;s7;s4s7;s6s9;s8;s1s10;s13s14;s9;s12;s16;s17s18;s10;s11;s13;s15;s16;s17;s18;s19;s6;s6;/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-11117.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=000278863-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">19 16 16 14 14 14 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="29">18.9984033 15.9949146 15.9949146 14.0030740 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 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="29">1 0 0 2 2 2 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="29">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">0.000160 0.000040 0.153053 0.031305</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">-5.328504e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1289.0203612344</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="F"
                                 id="a1"
                                 x3="-3.449456"
                                 y3="2.983669"
                                 z3="0.028139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.298754"
                                 y3="-3.313764"
                                 z3="-0.090259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.048449"
                                 y3="-3.023317"
                                 z3="-0.165887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.932866"
                                 y3="0.540978"
                                 z3="0.048804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.253606"
                                 y3="-2.549066"
                                 z3="-0.107642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.527815"
                                 y3="2.704189"
                                 z3="-0.296325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.394914"
                                 y3="-0.121523"
                                 z3="0.001306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.465155"
                                 y3="-1.082196"
                                 z3="-0.062799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.317673"
                                 y3="0.3200"
                                 z3="0.143121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.779067"
                                 y3="1.252741"
                                 z3="0.034697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.043958"
                                 y3="-0.436405"
                                 z3="0.056581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.140184"
                                 y3="1.499299"
                                 z3="-0.030642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.826044"
                                 y3="-0.677196"
                                 z3="-0.092845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.12264"
                                 y3="1.617876"
                                 z3="-0.002973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.175065"
                                 y3="0.679523"
                                 z3="-0.06567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.954179"
                                 y3="-0.930356"
                                 z3="0.408812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.559947"
                                 y3="1.38179"
                                 z3="0.068079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.34935"
                                 y3="-1.028912"
                                 z3="0.50234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.150225"
                                 y3="0.136748"
                                 z3="0.328348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.990233"
                                 y3="2.005373"
                                 z3="0.098518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.310862"
                                 y3="-1.498341"
                                 z3="0.088697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.592076"
                                 y3="-1.454184"
                                 z3="-0.139044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.216487"
                                 y3="1.009674"
                                 z3="-0.090323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.344218"
                                 y3="-1.828198"
                                 z3="0.556952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.183707"
                                 y3="2.273841"
                                 z3="-0.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.821874"
                                 y3="-1.993148"
                                 z3="0.713694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.240961"
                                 y3="0.062233"
                                 z3="0.402484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.508951"
                                 y3="2.706588"
                                 z3="-0.347219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.058578"
                                 y3="3.561784"
                                 z3="-0.41444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H10FN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">249.15640319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10FN3O2/c14-10-5-6-13(17(18)19)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-8H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,13,10,11,7,14,12,9,8,1,6,4,5,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29FO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;;s5s7;s4;s7;s4s7;s6s9;s8;s1s10;s13s14;s9;s12;s16;s17s18;s10;s11;s13;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.300349 0.000000 6.471967 2.270232 0.000000 5.017162 5.725817 4.083614 0.000000 5.662124 1.295145 1.296422 4.441447 0.000000 5.992592 8.378969 6.753592 2.709697 7.105932 0.000000 3.723450 3.717982 2.927183 2.420687 2.577244 4.843659 0.000000 4.184301 2.382339 2.405334 3.767452 1.482724 6.270646 1.439589 0.000000 6.353592 6.693501 4.754370 1.405495 5.402871 2.433440 3.741438 4.988387 0.000000 2.405484 4.814357 4.342661 2.803816 3.833952 4.556919 1.427337 2.435601 4.202980 0.000000 4.888932 4.412990 2.816906 1.321172 3.125557 4.019629 1.473960 2.593636 2.397794 2.485380 0.000000 6.755010 8.039220 6.165792 2.407684 6.744491 1.377441 4.816139 6.171303 1.448262 4.925859 3.652557 0.000000 3.682172 2.688779 3.636572 4.914391 2.444724 7.200465 2.495602 1.420192 6.228590 2.816210 3.880364 7.298584 0.000000 1.404695 4.935555 5.086205 4.196370 4.257885 5.761404 2.451645 2.779614 5.594893 1.392814 3.775044 6.264008 2.402126 0.000000 2.417519 4.088382 4.847349 5.111092 3.757333 7.005789 2.894028 2.455087 6.506035 2.465656 4.365821 7.361123 1.401157 1.411395 0.000000 7.514722 6.710356 4.553218 2.525893 5.477953 3.726784 4.442396 5.441935 1.427978 5.225848 2.972783 2.476074 6.803468 6.602332 7.324136 0.000000 8.168118 9.156008 7.135392 3.723312 7.868101 2.451752 6.142050 7.445832 2.482100 6.340415 4.868277 1.428034 8.636560 7.686542 8.764217 2.835597 0.000000 8.783339 8.004075 5.793135 3.787164 6.803086 4.229882 5.837033 6.838106 2.465018 6.556075 4.368772 2.852719 8.204573 7.943013 8.712464 1.401771 2.458540 0.000000 9.063642 9.136001 6.975230 4.245900 7.887991 3.722768 6.558392 7.722230 2.844511 7.024725 5.145515 2.454727 9.022933 8.410934 9.349379 2.442909 1.402247 1.424934 0.000000 2.647602 5.801562 5.035973 2.417692 4.730912 3.608449 2.167234 3.425566 3.712777 1.092148 2.652092 4.163309 3.908276 2.169704 3.453692 4.926781 5.585184 6.154763 6.422601 0.000000 5.850818 4.044393 2.058662 2.132440 2.778321 4.767010 2.193841 2.811120 2.708619 3.455311 1.095435 4.123730 4.221520 4.637688 4.989034 2.722537 5.133255 4.086667 5.113745 3.737507 0.000000 4.585637 2.265634 3.875589 5.877154 2.582285 8.246796 3.466631 2.160551 7.139466 3.907768 4.750469 8.277841 1.092085 3.408124 2.175313 7.584227 9.583589 8.974482 9.882406 4.999824 4.908423 0.000000 2.651997 4.729674 5.800282 6.168758 4.630723 7.930197 3.986530 3.456372 7.569261 3.448270 5.457564 8.371215 2.186062 2.182140 1.092780 8.412647 9.784796 9.798588 10.411820 4.346067 6.072378 2.542215 0.000000 7.549859 5.871024 3.668923 2.804126 4.701204 4.615660 4.147601 4.906188 2.187856 5.173627 2.734713 3.471464 6.310244 6.486561 7.012658 1.095499 3.930964 2.159258 3.433212 5.101470 2.112488 6.981151 8.101651 0.000000 8.662765 10.157473 8.179879 4.591815 8.864318 2.700708 7.001432 8.352729 3.474732 7.037914 5.811759 2.185610 9.480779 8.332418 9.493602 3.931848 1.096256 3.452958 2.172726 6.181861 6.164148 10.462792 10.476781 5.027191 0.000000 9.677479 8.266497 6.024583 4.689164 7.144652 5.324267 6.531380 7.384685 3.456477 7.387101 5.067912 3.947063 8.784573 8.756050 9.417828 2.170430 3.446104 1.094395 2.189238 7.081469 4.580904 9.467846 10.508667 2.488083 4.352008 0.000000 10.128134 10.131452 7.935941 5.341363 8.901504 4.610392 7.648614 8.793331 3.940292 8.116245 6.226647 3.444935 10.106270 9.500602 10.444798 3.433396 2.163069 2.186038 1.095789 7.493888 6.140027 10.952053 11.507112 4.333843 2.494962 2.516992 0.000000 4.980308 7.708741 6.277339 2.275648 6.468086 1.020137 4.068429 5.498118 2.567152 3.615328 3.491083 2.053945 6.322727 4.770266 6.041217 3.985929 3.352035 4.769023 4.507698 2.633687 4.393958 7.387685 6.940967 4.698881 3.711118 5.847094 5.472347 0.000000 6.548633 9.369841 7.764857 3.722703 8.102834 1.015446 5.794237 7.225083 3.371792 5.379239 5.029444 2.099477 8.091378 6.492730 7.794528 4.568147 2.690596 4.856034 4.081371 4.367884 5.779962 9.152502 8.665738 5.523207 2.509804 5.936259 4.800186 1.771221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H10FN3O2</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="F"
                                 id="a1"
                                 x3="2.904561"
                                 y3="3.42696"
                                 z3="-0.182312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.67354"
                                 y3="-2.820922"
                                 z3="0.076597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.4086"
                                 y3="-2.8564"
                                 z3="0.227397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.075071"
                                 y3="0.377669"
                                 z3="0.00813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.529593"
                                 y3="-2.214886"
                                 z3="0.115392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.954983"
                                 y3="2.296407"
                                 z3="0.36427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.324516"
                                 y3="0.059562"
                                 z3="-0.014472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.52439"
                                 y3="-0.734549"
                                 z3="0.031446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.41547"
                                 y3="-0.043281"
                                 z3="-0.031224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.503813"
                                 y3="1.47351"
                                 z3="-0.091237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.054438"
                                 y3="-0.461046"
                                 z3="-0.010846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.394326"
                                 y3="1.009142"
                                 z3="0.146854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.812322"
                                 y3="-0.136723"
                                 z3="0.003502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.780658"
                                 y3="2.029606"
                                 z3="-0.110081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.959629"
                                 y3="1.254965"
                                 z3="-0.065403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.872082"
                                 y3="-1.379004"
                                 z3="-0.246798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.784455"
                                 y3="0.685379"
                                 z3="0.102145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.240474"
                                 y3="-1.680332"
                                 z3="-0.287616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.195947"
                                 y3="-0.638272"
                                 z3="-0.109801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.612422"
                                 y3="2.102454"
                                 z3="-0.142595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.165271"
                                 y3="-1.550859"
                                 z3="-0.010478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.684125"
                                 y3="-0.793517"
                                 z3="0.038603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.942339"
                                 y3="1.732501"
                                 z3="-0.085563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.143428"
                                 y3="-2.183015"
                                 z3="-0.397621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.526502"
                                 y3="1.481194"
                                 z3="0.235646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.574685"
                                 y3="-2.707926"
                                 z3="-0.46098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.266149"
                                 y3="-0.871368"
                                 z3="-0.142782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.946145"
                                 y3="2.447178"
                                 z3="0.37818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.600461"
                                 y3="3.071242"
                                 z3="0.483091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C13H10FN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">249.15640319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10FN3O2/c14-10-5-6-13(17(18)19)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-8H,15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,13,10,11,7,14,12,9,8,1,6,4,5,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29FO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;;s5s7;s4;s7;s4s7;s6s9;s8;s1s10;s13s14;s9;s12;s16;s17s18;s10;s11;s13;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5898079 0.2018537 0.1510154</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= 9045 NPrTT= 47400 LenC2= 7771 LenP2D= 25447.</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= 210 RedAO= T EigKep= 4.28D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 203 203 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">-914.326837419198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.399866194106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073028774907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.865705418662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.534160775443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.329028627072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.463323208409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-913.359620147015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.969408480056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.700222758873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.340602611858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.693292492171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006930266703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.667278162897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026014329273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.717511299530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050233136632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719031639481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001520339952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719112694173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081054691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719132869408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020175235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719134064161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001194753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719216141750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082077589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719208344730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007797020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719216886093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008541362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719217141900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719217196129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719217269032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719217273586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719217274062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719217274101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.719217274119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-914.719217274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.104886942105e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.716047430108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.601819157389e+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=250283722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153772 IEndB=      153772 NGot=   939524096 MDV=   693937235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937235 LenY=   693892694</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=  22155 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523592 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=250138762.</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= 22155 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 4.26D+03 5.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 9.99D+02 6.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 3.30D+00 1.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 2.29D-03 3.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 5.39D-07 8.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 3.78D-11 1.50D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 1.30D-14 1.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 445 with 90 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 239.56 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">437.519 -14.155 214.666 -0.449 5.027 66.497</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1166.916 -133.510 538.659 -7.828 13.802 100.565</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">PT1843.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T15:07:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-24.29515 -18.79861 -18.79757 -14.21123 -14.02389 -14.02120 -10.01795 -9.98517 -9.97060 -9.96485 -9.95191 -9.94824 -9.94658 -9.94447 -9.93842 -9.92259 -9.91820 -9.91689 -9.91185 -1.12472 -1.10713 -0.95013 -0.88154 -0.85098 -0.82586 -0.77196 -0.74925 -0.73183 -0.68681 -0.67644 -0.65001 -0.61714 -0.58704 -0.56622 -0.55013 -0.53638 -0.49823 -0.49324 -0.49001 -0.48433 -0.47430 -0.46757 -0.45548 -0.43605 -0.41904 -0.41627 -0.41408 -0.41169 -0.40076 -0.39786 -0.38426 -0.37778 -0.36494 -0.35270 -0.34235 -0.33009 -0.32127 -0.31936 -0.28906 -0.27248 -0.26575 -0.25984 -0.25582 -0.24233 -0.22515 -0.21995 -0.18710</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.14369 -0.10989 -0.05623 -0.04486 -0.03076 -0.00502 0.03116 0.04850 0.05573 0.08091 0.08335 0.09668 0.10644 0.10727 0.11553 0.12517 0.13345 0.13640 0.15052 0.16374 0.17468 0.17721 0.19071 0.19669 0.19981 0.20932 0.22674 0.22776 0.23600 0.23899 0.25392 0.25719 0.26383 0.27244 0.27823 0.28256 0.29510 0.30189 0.30757 0.32140 0.32656 0.33052 0.33925 0.34336 0.34697 0.35464 0.35919 0.36794 0.37205 0.37297 0.37715 0.38346 0.38530 0.39006 0.39443 0.39619 0.40844 0.41311 0.41853 0.42951 0.44990 0.45719 0.46131 0.46899 0.47426 0.48540 0.50445 0.52102 0.52474 0.54937 0.56477 0.56666 0.58940 0.59414 0.60532 0.61176 0.61253 0.62689 0.63910 0.64613 0.67491 0.68288 0.68733 0.69012 0.70440 0.72034 0.73514 0.77352 0.81606 0.82190 0.85757 0.87414 0.87842 0.88794 0.90576 0.92103 0.92668 0.94733 0.96084 0.97041 0.98186 0.99552 1.00676 1.03176 1.05293 1.07494 1.10921 1.12406 1.14876 1.15015 1.18828 1.19632 1.22056 1.24760 1.32566 1.35456 1.38246 1.41474 1.42138 1.48766 1.55928 1.56917 1.75979 1.91799 22.23077 22.31208 22.47268 22.53340 22.54201 22.56632 22.61024 22.64200 22.65320 22.65974 22.67441 22.74303 22.76034 31.34247 31.48453 31.55088 41.45409 41.55892 52.97068</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">F O O N N N 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="29">-0.192377 -0.212301 -0.226895 -0.113362 0.023435 -0.650718 0.351987 0.221028 0.147629 -0.512491 -0.362884 0.290152 -0.326882 0.354495 -0.365533 -0.285119 -0.373356 -0.268585 -0.203474 0.289383 0.281809 0.291733 0.268486 0.240105 0.225243 0.232147 0.228767 0.338043 0.309535</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">F O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.192377 -0.212301 -0.226895 -0.113362 0.023435 -0.003140 0.351987 0.221028 0.147629 -0.223108 -0.081075 0.290152 -0.035150 0.354495 -0.097047 -0.045015 -0.148113 -0.036438 0.025292</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.26597964e+00 1.55621684e+00 1.63069332e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.37519132e+02 -1.41548546e+01 2.14666454e+02 -4.48892218e-01 5.02670157e+00 6.64966941e+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">-12.0431 -0.0005 0.0003 0.0005 2.2681 2.8731 6.7509 12.8694 57.5704</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">-8.4515 12.7926 57.5507 62.5217 92.0524 116.9929 175.5857 181.5852 197.1391 218.1443 274.1711 305.6054 317.3128 345.9530 369.5776 399.3600 414.0220 445.3364 472.3662 482.5405 514.1132 535.4221 560.3558 582.1958 590.7088 598.2895 634.1375 638.4157 654.0138 720.8887 732.8900 747.3523 759.8548 766.0827 815.1120 827.1969 848.3240 863.2093 903.7164 941.3451 963.5154 968.4944 974.5855 978.4331 1000.3886 1042.1617 1053.4617 1101.0217 1137.2135 1150.9706 1170.7086 1183.1468 1193.9153 1229.7290 1259.4324 1277.2064 1318.0467 1333.7385 1366.2528 1394.8746 1407.2797 1428.6460 1450.2655 1460.7499 1490.0651 1520.5240 1566.1168 1579.2893 1585.3979 1613.3711 1622.2210 3120.7369 3126.5634 3138.5081 3149.4586 3169.4924 3178.4440 3186.1898 3197.0228 3519.7787 3687.8026</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">5.1024 14.0967 6.3621 5.1654 7.3910 3.8701 8.5436 5.8056 3.9989 4.1053 9.4361 4.7776 5.2089 12.9216 4.3763 5.6939 1.2374 2.6613 2.9976 5.2927 5.9147 3.3179 6.9587 7.6466 5.7757 4.4650 1.1662 6.9825 4.6218 4.9153 7.0121 2.5088 1.5570 7.9857 5.2961 1.4625 1.5997 5.8247 1.4362 1.3849 1.6241 3.2293 1.3387 1.3222 1.8350 1.8740 4.8734 2.0541 1.5423 1.6346 1.3365 2.8910 2.7384 1.7052 2.4454 1.9424 2.7543 1.7833 3.8073 5.7291 4.5855 6.7105 2.5535 2.8976 2.8778 4.7254 6.6874 2.0060 2.8488 7.5325 3.9423 1.0889 1.0864 1.0874 1.0948 1.1003 1.0892 1.0910 1.0971 1.0458 1.1023</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0002 0.0014 0.0124 0.0119 0.0369 0.0312 0.1552 0.1128 0.0916 0.1151 0.4179 0.2629 0.3090 0.9112 0.3522 0.5350 0.1250 0.3110 0.3941 0.7261 0.9211 0.5604 1.2874 1.5271 1.1874 0.9417 0.2763 1.6767 1.1648 1.5050 2.2191 0.8256 0.5297 2.7613 2.0732 0.5896 0.6783 2.5572 0.6911 0.7231 0.8883 1.7846 0.7491 0.7458 1.0820 1.1992 3.1865 1.4671 1.1752 1.2758 1.0792 2.3844 2.2999 1.5193 2.2854 1.8668 2.8192 1.8691 4.1873 6.5676 5.3505 8.0696 3.1643 3.6429 3.7647 6.4368 9.6640 2.9478 4.2188 11.5520 6.1125 6.2483 6.2570 6.3110 6.3984 6.5123 6.4831 6.5258 6.6065 7.6332 8.8328</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.0562 0.1079 0.5763 0.6112 4.6517 1.5452 0.0787 4.2231 5.1281 2.5705 3.4897 1.9411 0.9560 1.6185 16.1846 0.6890 143.4641 19.6157 3.9511 2.2363 1.6993 13.2753 30.0621 14.3303 3.0482 0.8913 87.6464 4.6516 30.5836 3.2220 3.2914 31.9098 75.0134 6.3281 27.4463 39.2586 2.2118 1.8941 21.6836 1.3574 31.4301 37.8871 0.8830 4.7496 1.1043 5.1057 5.9707 88.8601 1.9455 58.8070 249.5294 419.9624 76.2832 42.9106 22.8893 90.8834 25.6543 54.2387 42.4164 240.5656 12.2572 35.9518 70.9030 84.7595 157.7234 235.9414 127.1718 63.9501 50.9506 88.3413 213.4886 24.6385 6.8730 8.4161 22.3989 40.2300 0.5376 4.9112 4.0663 47.7739 60.2204</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">9 8 8 7 7 7 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="7047">-0.01 -0.01 -0.14 0.00 0.00 0.08 0.00 0.02 0.15 0.00 0.00 0.01 0.00 0.01 0.09 0.01 -0.05 0.32 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.13 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.03 -0.21 0.00 -0.01 0.09 0.00 0.04 -0.25 0.00 0.02 -0.10 0.00 -0.01 -0.11 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.06 -0.34 0.00 -0.03 0.21 0.00 0.07 -0.40 0.00 0.02 -0.13 0.01 -0.06 0.33 0.01 -0.07 0.43 -0.02 0.00 -0.06 0.07 0.04 0.62 -0.01 -0.06 -0.65 0.00 0.00 -0.03 0.02 -0.01 -0.01 0.02 0.00 0.08 0.00 -0.01 -0.08 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.09 -0.01 -0.01 -0.08 0.01 0.01 0.06 0.00 0.01 0.06 -0.01 0.00 -0.04 -0.01 0.01 0.04 -0.02 0.01 -0.01 0.00 0.01 0.10 -0.02 0.02 0.03 -0.01 0.02 0.08 -0.01 -0.02 -0.12 -0.01 -0.01 -0.14 0.00 0.02 0.14 -0.01 0.01 0.07 -0.02 0.01 -0.05 0.01 0.01 0.14 -0.03 0.02 0.02 -0.01 0.02 0.11 0.02 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000013414 0.000004991 -0.000001848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000003685 0.000005751 -0.000000295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000001227 0.000007083 0.000004506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000013513 -0.000035977 -0.000026669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000017821 0.000013118 -0.000010171</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.298754"
                        y3="-3.313764"
                        z3="-0.090259"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.048449"
                        y3="-3.023317"
                        z3="-0.165887"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.932866"
                        y3="0.540978"
                        z3="0.048804"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.253606"
                        y3="-2.549066"
                        z3="-0.107642"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.527815"
                        y3="2.704189"
                        z3="-0.296325"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.394914"
                        y3="-0.121523"
                        z3="0.001306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.465155"
                        y3="-1.082196"
                        z3="-0.062799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.317673"
                        y3="0.3200"
                        z3="0.143121"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.779067"
                        y3="1.252741"
                        z3="0.034697"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.043958"
                        y3="-0.436405"
                        z3="0.056581"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.140184"
                        y3="1.499299"
                        z3="-0.030642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.826044"
                        y3="-0.677196"
                        z3="-0.092845"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.12264"
                        y3="1.617876"
                        z3="-0.002973"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.175065"
                        y3="0.679523"
                        z3="-0.06567"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.954179"
                        y3="-0.930356"
                        z3="0.408812"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.559947"
                        y3="1.38179"
                        z3="0.068079"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.34935"
                        y3="-1.028912"
                        z3="0.50234"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.150225"
                        y3="0.136748"
                        z3="0.328348"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.990233"
                        y3="2.005373"
                        z3="0.098518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.310862"
                        y3="-1.498341"
                        z3="0.088697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.592076"
                        y3="-1.454184"
                        z3="-0.139044"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.216487"
                        y3="1.009674"
                        z3="-0.090323"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.344218"
                        y3="-1.828198"
                        z3="0.556952"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.183707"
                        y3="2.273841"
                        z3="-0.0621"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.821874"
                        y3="-1.993148"
                        z3="0.713694"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.240961"
                        y3="0.062233"
                        z3="0.402484"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.508951"
                        y3="2.706588"
                        z3="-0.347219"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.058578"
                        y3="3.561784"
                        z3="-0.41444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">249.15640319999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10FN3O2/c14-10-5-6-13(17(18)19)9(7-10)8-16-12-4-2-1-3-11(12)15/h1-8H,15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,13,10,11,7,14,12,9,8,1,6,4,5,2,3/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:29FO1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;;s5s7;s4;s7;s4s7;s6s9;s8;s1s10;s13s14;s9;s12;s16;s17s18;s10;s11;s13;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
