<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244866</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.1389"
                        y3="-2.5669"
                        z3="0.14757"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.90833"
                        y3="1.13972"
                        z3="-0.04207"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.78656"
                        y3="-0.64849"
                        z3="1.08004"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.76017"
                        y3="-0.71566"
                        z3="-1.04598"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.17741"
                        y3="1.26324"
                        z3="-0.01857"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.08834"
                        y3="-1.16152"
                        z3="0.07021"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.42731"
                        y3="0.22768"
                        z3="0.06207"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.77816"
                        y3="2.56461"
                        z3="-0.04167"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9921"
                        y3="0.11151"
                        z3="0.04901"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.74493"
                        y3="0.03544"
                        z3="0.0191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.21157"
                        y3="1.32279"
                        z3="-0.00397"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.27088"
                        y3="-1.08946"
                        z3="0.08383"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.27441"
                        y3="-0.03874"
                        z3="0.00292"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.83043"
                        y3="-0.26074"
                        z3="-0.74005"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.81098"
                        y3="-0.20402"
                        z3="0.90518"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.20356"
                        y3="3.39386"
                        z3="-0.07915"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.78477"
                        y3="2.66469"
                        z3="-0.03376"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C5H4ClF3N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.52850959999995</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/C5H4ClF3N4/c6-2-1(10)3(11)13-4(12-2)5(7,8)9/h10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,11,10,13,1,2,3,4,7,8,6,5/E:(7,8,9)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:17ClFFFN2N2NNC3C3C3C3CHHHH/rB:;;;;;;;s7;s5s6;s5s8s9;s1s6s9;s2s3s4s10;s7;s7;s8;s8;/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-3054.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=000244866.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">000244866</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">35 19 19 19 14 14 14 14 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 1 1 1 2 2 2 2 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">12 13 13 13 10 11 10 12 9 14 15 11 16 17 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.7147 1.3389 1.3395 1.3395 1.3531 1.3903 1.3662 1.3612 1.44 1.022 1.022 1.3655 1.0096 1.0116 1.442 1.4013 1.5314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">10 10 9 9 14 11 11 16 7 7 11 5 5 6 5 5 8 1 1 6 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">11 12 14 15 15 16 17 17 11 12 12 6 13 13 8 9 9 6 9 9 3 4 10 4 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">117.231 115.7152 110.3331 110.3398 107.3093 120.788 120.1748 119.0371 118.1689 125.5837 116.2473 126.4734 117.5524 115.9742 116.9489 120.3431 122.708 117.4021 118.6081 123.9899 104.2793 104.2871 115.5057 105.127 113.2924 113.2626</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">11 11 10 10 12 12 10 10 14 14 15 15 16 16 17 17 7 7 12 12 7 7 11 11 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">10 10 11 11 10 10 12 12 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">6 13 8 9 5 13 1 9 11 12 11 12 5 9 5 9 5 8 5 8 1 6 1 6 2 3 4 2 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">0.0113 179.9821 179.977 -0.0164 -0.0036 -179.9748 179.9988 0.0013 120.7063 -59.3065 -120.8841 59.1032 0.0542 -179.9526 179.9592 -0.0476 -179.9972 0.0098 0.0144 -179.9787 0.0084 -179.9942 179.9958 -0.0067 0.2713 120.4652 -119.9092 -179.7548 -59.5609 60.0647</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>
                  </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">83</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 4095 NPrTT= 21194 LenC2= 3673 LenP2D= 12667.</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= 146 RedAO= T EigKep= 1.53D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 5 out of a maximum of 83</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="45">0.00349 0.01160 0.01260 0.01612 0.01675 0.01862 0.02098 0.02116 0.02148 0.02148 0.02196 0.03432 0.10326 0.10775 0.15182 0.15868 0.16000 0.16173 0.19392 0.24427 0.25000 0.25000 0.25000 0.25000 0.25000 0.25131 0.25688 0.27648 0.30807 0.36055 0.38852 0.39165 0.43598 0.44025 0.45138 0.45825 0.46014 0.46583 0.50249 0.51176 0.51549 0.52639 0.53891 0.57051 0.57315</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.04343413D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00152089 0.00000223 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000425 0.00000372 0.00000372</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="73">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="73">3.44410 2.65197 2.67300 2.67351 2.54939 2.60470 2.57113 2.54746 2.71173 1.93954 1.93955 2.57279 1.92282 1.93035 2.73009 2.66112 2.88324 2.02064 2.01008 1.99636 1.99656 1.94418 2.09104 2.04619 2.14595 2.06008 2.21989 2.00322 2.23025 2.05002 2.00292 2.07155 2.12706 2.08457 2.04281 2.06526 2.17512 1.86708 1.86707 1.97491 1.86378 1.94282 1.94234 0.00007 3.14004 -3.14136 0.00011 -0.00038 -3.14039 -3.14151 0.00053 2.00538 -1.13602 -2.00559 1.13620 0.00015 -3.14133 3.14140 -0.00008 -3.14140 0.00007 0.00002 3.14150 -0.00010 3.14104 -3.14150 -0.00036 0.01150 2.11483 -2.09148 -3.13151 -1.02817 1.04870</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="73">0.00022 -0.00096 -0.00057 -0.00051 -0.00004 -0.00035 0.00008 -0.00043 -0.00040 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 0.00008 0.00024 0.00024 0.00003 0.00002 0.00006 0.00007 -0.00005 0.00007 0.00011 -0.00018 0.00014 -0.00003 -0.00011 -0.00002 -0.00004 0.00006 -0.00015 0.00005 0.00011 0.00000 -0.00004 0.00003 0.00013 0.00014 -0.00013 0.00015 -0.00011 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="73">0.00160 -0.00060 -0.00020 -0.00017 0.00024 -0.00004 0.00033 -0.00045 -0.00096 -0.00044 -0.00044 0.00000 -0.00019 0.00009 0.00046 -0.00003 -0.00059 0.00055 0.00020 0.00126 0.00127 0.00089 0.00027 -0.00049 0.00022 0.00039 0.00045 -0.00084 -0.00090 0.00020 0.00070 0.00028 0.00017 -0.00045 -0.00006 -0.00076 0.00082 0.00022 0.00022 0.00017 -0.00006 -0.00024 -0.00029 0.00007 -0.00014 -0.00001 -0.00001 -0.00008 0.00013 -0.00002 0.00002 -0.00167 -0.00164 0.00205 0.00208 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00007 0.00002 0.00063 0.00086 0.00043 0.00044 0.00067 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="73">0.00001 -0.00171 -0.00111 -0.00100 -0.00023 -0.00083 0.00000 -0.00079 -0.00083 0.00012 0.00012 0.00000 0.00021 -0.00010 0.00011 0.00058 0.00114 -0.00020 -0.00007 0.00020 0.00023 -0.00011 0.00037 0.00094 -0.00132 0.00046 -0.00042 -0.00004 0.00038 -0.00029 -0.00008 -0.00086 0.00013 0.00074 0.00004 0.00015 -0.00019 0.00037 0.00034 -0.00063 0.00071 -0.00023 -0.00043 -0.00033 0.00045 0.00014 0.00010 0.00038 -0.00038 -0.00015 -0.00019 0.00106 0.00109 0.00132 0.00135 0.00005 0.00009 -0.00025 -0.00021 0.00007 0.00003 0.00004 0.00001 -0.00007 -0.00002 -0.00004 0.00001 0.00163 0.00149 0.00195 0.00231 0.00217 0.00263</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="73">0.00161 -0.00232 -0.00130 -0.00116 0.00001 -0.00088 0.00032 -0.00124 -0.00179 -0.00032 -0.00032 0.00000 0.00002 -0.00002 0.00057 0.00055 0.00054 0.00035 0.00014 0.00145 0.00149 0.00076 0.00065 0.00045 -0.00110 0.00086 0.00003 -0.00089 -0.00052 -0.00010 0.00062 -0.00059 0.00030 0.00029 -0.00002 -0.00061 0.00063 0.00059 0.00056 -0.00046 0.00065 -0.00048 -0.00072 -0.00026 0.00031 0.00013 0.00009 0.00030 -0.00026 -0.00017 -0.00017 -0.00061 -0.00056 0.00338 0.00343 0.00004 0.00008 -0.00029 -0.00025 0.00006 0.00002 0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00226 0.00235 0.00238 0.00275 0.00285 0.00288</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="73">3.44571 2.64966 2.67170 2.67234 2.54940 2.60383 2.57145 2.54622 2.70994 1.93922 1.93923 2.57278 1.92284 1.93033 2.73066 2.66167 2.88378 2.02099 2.01021 1.99781 1.99805 1.94494 2.09169 2.04664 2.14486 2.06094 2.21992 2.00233 2.22973 2.04992 2.00354 2.07096 2.12736 2.08486 2.04279 2.06465 2.17575 1.86767 1.86763 1.97444 1.86443 1.94234 1.94162 -0.00019 3.14035 -3.14123 0.00020 -0.00008 -3.14064 3.14151 0.00036 2.00477 -1.13657 -2.00221 1.13964 0.00019 -3.14125 3.14111 -0.00033 -3.14134 0.00010 0.00004 3.14147 -0.00013 3.14101 -3.14148 -0.00034 0.01376 2.11718 -2.08910 -3.12875 -1.02533 1.05158</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">0.000960 0.000182 0.006534 0.001521</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.803840e-06</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="17">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">12 13 13 13 10 11 10 12 9 14 15 11 16 17 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="17">1.8225 1.4034 1.4145 1.4148 1.3491 1.3784 1.3606 1.3481 1.435 1.0264 1.0264 1.3615 1.0175 1.0215 1.4447 1.4082 1.5257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0002|-DE/DX =   -0.001|-DE/DX =   -0.0006|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">10 10 9 9 14 11 11 16 7 7 11 5 5 6 5 5 8 1 1 6 2 2 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">11 12 14 15 15 16 17 17 11 12 12 6 13 13 8 9 9 6 9 9 3 4 10 4 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">115.7741 115.169 114.3829 114.3945 111.3933 119.8078 117.2381 122.9541 118.0339 127.1901 114.776 127.784 117.4573 114.7587 118.6912 121.8716 119.4372 117.0442 118.3305 124.6252 106.9756 106.975 113.1539 106.7866 111.3152 111.2879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">11 11 10 10 12 12 10 10 14 14 15 15 16 16 17 17 7 7 12 12 7 7 11 11 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">10 10 11 11 10 10 12 12 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">6 13 8 9 5 13 1 9 11 12 11 12 5 9 5 9 5 8 5 8 1 6 1 6 2 3 4 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">0.0043 179.9112 -179.9869 0.0064 -0.0219 -179.931 180.0045 0.0301 114.8999 -65.0889 -114.9116 65.0996 0.0086 -179.9849 179.9887 -0.0047 -179.989 0.0043 0.0012 179.9944 -0.0058 179.9682 -179.9949 -0.0209 0.6588 121.171 -119.8328 -179.4221 -58.9099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-2.138898"
                                 y3="-2.566898"
                                 z3="0.14757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.908329"
                                 y3="1.139719"
                                 z3="-0.04207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.78656"
                                 y3="-0.648487"
                                 z3="1.080036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.760174"
                                 y3="-0.715661"
                                 z3="-1.045977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.177406"
                                 y3="1.263235"
                                 z3="-0.018569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.088344"
                                 y3="-1.161516"
                                 z3="0.070209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.427306"
                                 y3="0.227679"
                                 z3="0.062065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.778161"
                                 y3="2.564609"
                                 z3="-0.041674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.992096"
                                 y3="0.111505"
                                 z3="0.049009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.744932"
                                 y3="0.035443"
                                 z3="0.019103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.211568"
                                 y3="1.322786"
                                 z3="-0.003971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.27088"
                                 y3="-1.089455"
                                 z3="0.083834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.274409"
                                 y3="-0.038738"
                                 z3="0.002916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.830429"
                                 y3="-0.260741"
                                 z3="-0.740045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.810978"
                                 y3="-0.204024"
                                 z3="0.905176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.203564"
                                 y3="3.393858"
                                 z3="-0.079152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.784774"
                                 y3="2.664685"
                                 z3="-0.033759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H4ClF3N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.52850959999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H4ClF3N4/c6-2-1(10)3(11)13-4(12-2)5(7,8)9/h10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,11,10,13,1,2,3,4,7,8,6,5/E:(7,8,9)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:17ClFFFN2N2NNC3C3C3C3CHHHH/rB:;;;;;;;s7;s5s6;s5s8s9;s1s6s9;s2s3s4s10;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  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="146">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</array>
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                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">0.74383 1.22401 0.97474 1.00931 1.09584 0.90599 1.79878 1.78832 1.80148 0.22699 0.22776 0.22745 0.87998 0.74797 0.90687 0.82704 0.61694 0.94149 1.13095 0.86126 1.03094 0.88867 1.33280 1.20051 1.41357 0.43152 0.33496 0.49419 1.13096 0.86128 1.02929 0.89638 1.36216 1.35489 1.22920 0.45321 0.44978 0.36017 1.13096 0.86128 1.02928 0.89642 1.36727 1.34132 1.23764 0.45657 0.43989 0.36685 1.15972 0.83035 0.88435 0.74481 0.97181 1.09019 0.87387 0.02335 0.17190 0.29661 1.15971 0.83033 0.88489 0.73368 0.96109 1.09646 0.88142 -0.05419 0.16038 0.28254 1.15933 0.83101 0.83948 0.78871 0.91201 1.20611 0.96296 0.18720 0.52465 0.19095 1.15904 0.83132 0.82291 0.73447 1.01568 0.96522 1.18097 0.19006 0.18807 0.51056 1.17427 0.81416 0.75015 0.31520 0.83497 0.90329 0.85957 0.02259 -0.04332 0.24217 1.17435 0.81425 0.77845 0.35468 0.89445 0.86638 0.80682 0.00486 0.23484 0.22632 1.17446 0.81403 0.78149 0.25241 0.87622 0.88778 0.76600 0.01254 0.05936 0.17815 1.17435 0.81396 0.75975 0.59085 0.89628 0.86418 0.82367 0.07400 0.06435 0.23686 1.17464 0.81382 0.82753 0.22882 0.93087 0.72040 0.72553 0.11805 0.06942 0.06135 0.49743 0.19920 0.49744 0.19921 0.48936 0.16952 0.48519 0.16018</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.8673 2.6470 -0.0167</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0293 -0.1694 -0.0363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2371 0.6473 -2.8844 -2.0293 -0.1694 -0.0363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.4158 85.4862 -8.7143 -2.2831 8.1995 -2.1537 15.9097 11.2691 -4.4974 0.6624</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2059.7653 -938.2616 -146.5317 -51.3564 13.4017 -163.3854 14.8240 15.4122 19.8879 -516.8709 -375.8761 -216.7655 5.4117 8.0864 -19.0162</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="Cl"
                                 id="a1"
                                 x3="-2.130989"
                                 y3="-2.666125"
                                 z3="0.153376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.90203"
                                 y3="1.224299"
                                 z3="-0.037611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.771019"
                                 y3="-0.699948"
                                 z3="1.149591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.742253"
                                 y3="-0.758576"
                                 z3="-1.120644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.201425"
                                 y3="1.279831"
                                 z3="-0.019222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.120383"
                                 y3="-1.150335"
                                 z3="0.070979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.398852"
                                 y3="0.242358"
                                 z3="0.060792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.799417"
                                 y3="2.525372"
                                 z3="-0.041946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.970081"
                                 y3="0.109459"
                                 z3="0.049268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.756948"
                                 y3="0.051048"
                                 z3="0.01947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.176387"
                                 y3="1.315413"
                                 z3="-0.00446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.226049"
                                 y3="-1.085615"
                                 z3="0.084681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.280273"
                                 y3="-0.033168"
                                 z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.866788"
                                 y3="-0.141361"
                                 z3="-0.768191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.847496"
                                 y3="-0.078823"
                                 z3="0.926232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.245926"
                                 y3="3.378321"
                                 z3="-0.080089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.820845"
                                 y3="2.525849"
                                 z3="-0.030224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H4ClF3N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.52850959999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H4ClF3N4/c6-2-1(10)3(11)13-4(12-2)5(7,8)9/h10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,11,10,13,1,2,3,4,7,8,6,5/E:(7,8,9)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:17ClFFFN2N2NNC3C3C3C3CHHHH/rB:;;;;;;;s7;s5s6;s5s8s9;s1s6s9;s2s3s4s10;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 6.364208 0.000000 5.374754 2.264804 0.000000 5.386126 2.265012 2.271174 0.000000 4.586994 2.701238 3.447965 3.438610 0.000000 2.715343 3.658993 2.896916 2.906482 2.433189 0.000000 3.174164 6.377695 6.335671 6.333311 3.747632 3.784800 0.000000 5.205740 4.878157 5.719382 5.707422 2.356959 4.148398 2.789426 0.000000 2.782193 4.998788 4.933952 4.932370 2.467772 2.440818 1.434985 2.423650 0.000000 3.967510 2.445639 2.428508 2.428331 1.349077 1.360584 4.160406 3.558237 2.727817 0.000000 4.097416 4.079568 4.579904 4.571983 1.378350 2.786973 2.468817 1.361460 1.444702 2.310189 0.000000 1.822538 4.731986 4.154435 4.160190 2.764745 1.348057 2.546597 3.658417 1.408205 2.286599 2.403196 0.000000 5.139494 1.403364 1.414491 1.414759 2.458873 2.432662 5.686101 4.815806 4.253001 1.525744 3.710420 3.661784 0.000000 3.199487 6.943750 6.931839 6.647150 4.373912 4.197591 1.026362 3.451509 2.080541 4.694291 3.153370 2.931299 6.196156 0.000000 3.199661 6.941413 6.651347 6.933726 4.374195 4.198054 1.026365 3.451641 2.080673 4.694676 3.153554 2.931522 6.197140 1.695687 0.000000 6.113359 4.674094 5.854933 5.839713 2.549939 4.732689 3.806468 1.017511 3.350610 3.884863 2.065464 4.467020 4.907056 4.441910 4.442149 0.000000 5.240821 5.869019 6.562521 6.551681 3.269067 4.709076 2.357267 1.021495 2.563018 4.350599 2.042074 3.949589 5.707106 2.958480 2.958570 1.791525 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0006462 0.4709763 0.3421191</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= 143 143 143 143 143 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 4095 NPrTT= 21194 LenC2= 3668 LenP2D= 12641.</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= 146 RedAO= T EigKep= 1.55D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 17 MxSgA2= 17.</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">-1170.42614737672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.41720494859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008942428125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.63320675096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216001802368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.62218829958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011018451382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64446581608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022277516498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64776652414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003300708058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64785470628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088182149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64786259347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007887186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64786494292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002349448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64783885036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026092553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64783898795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64783890457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64783907839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64783909265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64783909303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64783909307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64783909307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1170.64783909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.167103523939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.608000726688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.349347609025e+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=59255018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84284 IEndB=       84284 NGot=   939524096 MDV=   881857267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857267 LenY=   881835510</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.70180599e+00 1.04139291e+00 -6.57176093e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">17 9 9 9 7 7 7 7 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022103417 -0.041001930 0.001745087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013701261 0.067435429 -0.002304750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010905936 -0.035815458 0.062009768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009465721 -0.039678765 -0.059942413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001201450 0.002029557 -0.000043131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004589574 0.002104003 -0.000126618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003909686 -0.002298878 0.000012317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003002735 -0.007211097 0.000261095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748403 0.016941196 -0.000582245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015640331 0.001834813 0.000134260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014535455 -0.002771620 -0.000063417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032297623 0.032348824 -0.001545419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036041673 0.005671693 0.000316723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005831844 0.000608846 -0.008355966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005621041 0.001169913 0.008425953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008665650 0.003214482 -0.000211855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007880013 -0.004581008 0.000270611</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067435429</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020809577</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67005123091</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008258705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031356139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008041419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002172859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008788255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007468358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008817012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008819218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008820012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008820034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008820044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008820047</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">-1170.67008820</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.166390122187e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.584923843753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.338406072037e+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=59255018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84284 IEndB=       84284 NGot=   939524096 MDV=   881857267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857267 LenY=   881835510</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-100.726537 -24.303338 -24.300163 -24.300154 -14.048604 -14.039249 -14.039046 -14.031520 -10.155321 -10.027208 -10.026331 -10.019712 -9.990032 -9.205401 -7.031169 -7.017868 -7.016702 -1.188526 -1.111835 -1.108376 -0.961208 -0.898016 -0.867941 -0.835739 -0.791249 -0.735165 -0.674065 -0.616420 -0.602005 -0.552467 -0.535675 -0.515986 -0.508011 -0.490928 -0.490071 -0.476748 -0.463442 -0.424498 -0.408548 -0.386090 -0.385088 -0.363396 -0.356749 -0.355297 -0.352361 -0.339787 -0.320824 -0.293344 -0.289973 -0.273678 -0.264561 -0.237189 -0.225628 -0.106731 -0.081253 -0.039176 0.025166 0.028653 0.039084 0.052381 0.059415 0.091092 0.099158 0.120040 0.138243 0.165657 0.173154 0.187941 0.204010 0.223023 0.229974 0.255628 0.270616 0.290855 0.295079 0.321676 0.327649 0.344319 0.348720 0.358399 0.365281 0.382612 0.395547 0.415060 0.417248 0.425922 0.461318 0.489837 0.502538 0.508311 0.536581 0.540017 0.542734 0.601707 0.604881 0.624473 0.632754 0.669553 0.689550 0.699439 0.708690 0.747707 0.762305 0.776696 0.783493 0.815471 0.857666 0.880740 0.885272 0.896957 0.916793 0.935192 0.958279 0.968354 1.003891 1.025268 1.043324 1.088281 1.111942 1.135281 1.183627 1.196322 1.346965 1.403351 1.447070 1.505800 1.774085 1.877626 2.205030 5.856376 5.884574 5.889271 8.806616 22.241379 22.367069 22.471640 22.512888 22.642153 31.441034 31.462150 31.501747 31.522454 52.899946 52.939784 53.065825 217.711219</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">137.016836 37.166379 37.166492 37.167319 22.045345 22.044500 22.045128 22.048652 15.964985 15.955392 15.956059 15.954752 15.956105 21.398302 20.479155 20.497213 20.498346 3.289837 3.872287 3.873459 1.829527 1.972653 1.933439 2.106178 2.694837 2.095192 2.138410 1.962095 2.497341 1.574586 1.972784 2.686487 2.666730 1.263492 1.648758 1.812324 1.835534 1.332529 2.179093 3.070776 3.120574 1.990356 2.604719 3.357416 2.930675 3.515065 1.929507 2.384118 2.128004 2.095653 1.804952 1.696314 1.968398 1.934691 1.977502 2.877042 2.332522 1.801004 2.920167 4.195978 1.531888 2.817497 1.555168 1.656934 2.126758 2.534440 2.316769 1.650282 1.306439 1.828577 1.251258 2.095972 1.875854 1.577739 1.579208 1.474334 1.953628 2.362358 2.498296 2.516020 1.519496 2.196915 1.517708 2.344472 2.439488 1.685445 2.529621 1.969125 2.780206 2.678012 3.526418 2.059214 2.330320 2.002984 2.290603 2.734754 2.519301 2.901824 2.410824 2.675908 2.680283 2.831669 2.864512 3.319540 2.873183 2.700252 2.991992 2.925720 3.339354 3.159697 2.702903 3.014306 2.952774 3.400739 2.922071 3.181079 3.053447 3.425109 3.122712 3.435410 3.460520 3.140305 3.819064 3.687597 4.190517 3.864885 6.299514 6.381312 6.480920 16.517246 16.514705 16.578921 34.870687 57.403365 57.410295 57.384697 57.402711 57.389179 80.072556 80.071581 80.071052 80.069384 135.443118 135.436808 135.431825 561.947931</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.166390122187D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT434.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-23T22:02:04.000+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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl F F F N N N N C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.055212 -0.119387 -0.127300 -0.127472 -0.046963 0.063686 -0.602406 -0.598303 0.126950 -0.155396 0.197566 -0.298233 0.329570 0.303373 0.303352 0.341115 0.354637</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-14.03925 -14.03905 -14.03152 -10.15532 -10.02721 -10.02633 -10.01971 -9.99003 -9.20540 -7.03117 -7.01787 -7.01670 -1.18853 -1.11184 -1.10838 -0.96121 -0.89802 -0.86794 -0.83574 -0.79125 -0.73516 -0.67406 -0.61642 -0.60201 -0.55247 -0.53568 -0.51599 -0.50801 -0.49093 -0.49007 -0.47675 -0.46344 -0.42450 -0.40855 -0.38609 -0.38509 -0.36340 -0.35675 -0.35530 -0.35236 -0.33979 -0.32082 -0.29334 -0.28997 -0.27368 -0.26456 -0.23719 -0.22563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.10673 -0.08125 -0.03918 0.02517 0.02865 0.03908 0.05238 0.05941 0.09109 0.09916 0.12004 0.13824 0.16566 0.17315 0.18794 0.20401 0.22302 0.22997 0.25563 0.27062 0.29086 0.29508 0.32168 0.32765 0.34432 0.34872 0.35840 0.36528 0.38261 0.39555 0.41506 0.41725 0.42592 0.46132 0.48984 0.50254 0.50831 0.53658 0.54002 0.54273 0.60171 0.60488 0.62447 0.63275 0.66955 0.68955 0.69944 0.70869 0.74771 0.76231 0.77670 0.78349 0.81547 0.85767 0.88074 0.88527 0.89696 0.91679 0.93519 0.95828 0.96835 1.00389 1.02527 1.04332 1.08828 1.11194 1.13528 1.18363 1.19632 1.34697 1.40335 1.44707 1.50580 1.77409 1.87763 2.20503 5.85638 5.88457 5.88927 8.80662 22.24138 22.36707 22.47164 22.51289 22.64215 31.44103 31.46215 31.50175 31.52245 52.89995 52.93978 53.06582 217.71122</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  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">6   N  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">7   N  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">8   N  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">9   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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">0.74385 1.22399 0.97501 1.00975 1.09530 0.91314 1.79852 1.78692 1.80163 0.22749 0.22849 0.22781 0.87090 0.72227 0.90436 0.86135 0.65243 0.96348 1.13103 0.86121 1.03372 0.90576 1.35009 1.15300 1.40622 0.44946 0.35024 0.49837 1.13104 0.86123 1.03221 0.91326 1.37540 1.33582 1.19443 0.47078 0.45798 0.37967 1.13104 0.86123 1.03219 0.91336 1.38007 1.32271 1.20279 0.47369 0.45070 0.38455 1.15972 0.83033 0.88652 0.74095 0.97556 1.08719 0.87735 0.01080 0.16285 0.29141 1.15969 0.83033 0.88564 0.72926 0.97462 1.08792 0.88617 -0.06119 0.14282 0.28077 1.15921 0.83120 0.82482 0.77078 0.90752 1.23461 0.96402 0.18423 0.56392 0.21332 1.15906 0.83131 0.82246 0.74432 1.01247 0.96620 1.17645 0.19464 0.18787 0.50738 1.17428 0.81419 0.75001 0.31743 0.83335 0.89985 0.85859 0.02758 -0.08403 0.23573 1.17434 0.81425 0.77991 0.33364 0.89377 0.87060 0.81105 -0.03470 0.24090 0.22581 1.17445 0.81402 0.78344 0.24250 0.88075 0.89209 0.76659 0.01199 0.06401 0.18311 1.17446 0.81394 0.75476 0.64023 0.88861 0.83047 0.80596 0.07979 0.06087 0.23015 1.17488 0.81373 0.81869 0.33483 0.90104 0.68710 0.69307 0.11400 0.06414 0.05994 0.49067 0.19280 0.49067 0.19279 0.48522 0.17337 0.47749 0.16236</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl F F F N N N N C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.006695 -0.139094 -0.151810 -0.152324 -0.022678 0.083971 -0.653635 -0.602159 0.173002 -0.109572 0.187051 -0.279259 0.338573 0.316525 0.316542 0.341407 0.360155</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.77286883e+00 1.28375755e+00 -1.29436314e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.0479 3.2630 -0.0329</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7667</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.7600 -78.2848 -79.7398</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8753 -0.1341 0.0864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1682 -1.3566 -2.8116 -3.8753 -0.1341 0.0864</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.4614 88.4309 -8.9146 1.3508 16.6627 -2.2501 13.8387 13.2357 -4.6581 0.3024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1982.4609 -998.7836 -156.0936 -83.0052 13.2738 -166.9996 16.4475 15.6056 21.2580 -536.0997 -372.8535 -226.0574 6.9658 8.2167 -22.5905</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">-1170.6700882</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.204E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.259E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.09897,-1.0086016,-2.0903684,-2.8811932,-0.0996685,0.0642644</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H4Cl1F3N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.7728688 1.2837575 -0.0129436</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.13098896"
                        y3="-2.66612469"
                        z3="0.15337626">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000122770 -0.000181018 0.000006078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000515836 -0.000819344 0.000033386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000290526 0.000258367 -0.000425625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000273235 0.000257340 0.000361218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000333489 0.000038255 -0.000000088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000506481 -0.000036049 0.000027486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000464305 -0.000193773 -0.000017591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000151756 -0.000241405 0.000015263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000669631 0.000287279 0.000007583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000179468 0.000067480 -0.000036469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000361962 -0.000067007 0.000008001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000722922 -0.000008408 -0.000024072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.001322377 0.000304949 0.000054430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000036191 0.000021914 0.000029294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000037857 0.000046477 -0.000022168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000076503 0.000111901 -0.000004545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018664 0.000153041 -0.000012180</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="2.90202953"
                        y3="1.22429863"
                        z3="-0.03761133"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.77101899"
                        y3="-0.69994786"
                        z3="1.14959074"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.74225278"
                        y3="-0.7585759"
                        z3="-1.12064444"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.20142507"
                        y3="1.27983109"
                        z3="-0.01922189"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.12038335"
                        y3="-1.15033495"
                        z3="0.07097868"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.39885175"
                        y3="0.24235794"
                        z3="0.06079202"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.79941729"
                        y3="2.52537159"
                        z3="-0.04194638"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.97008105"
                        y3="0.10945907"
                        z3="0.04926772"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.75694778"
                        y3="0.05104847"
                        z3="0.01947025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17638651"
                        y3="1.31541314"
                        z3="-0.00445959"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2260491"
                        y3="-1.08561537"
                        z3="0.08468057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28027297"
                        y3="-0.03316829"
                        z3="0.00269989"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.86678846"
                        y3="-0.1413609"
                        z3="-0.76819125"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.84749561"
                        y3="-0.07882312"
                        z3="0.9262321"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.24592645"
                        y3="3.37832075"
                        z3="-0.08008878"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.8208453"
                        y3="2.5258494"
                        z3="-0.03022358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.52850959999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H4ClF3N4/c6-2-1(10)3(11)13-4(12-2)5(7,8)9/h10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,11,10,13,1,2,3,4,7,8,6,5/E:(7,8,9)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:17ClFFFN2N2NNC3C3C3C3CHHHH/rB:;;;;;;;s7;s5s6;s5s8s9;s1s6s9;s2s3s4s10;s7;s7;s8;s8;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244866</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H4ClF3N4)]</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="Cl"
                        id="a1"
                        x3="-2.13099"
                        y3="-2.66613"
                        z3="0.15338"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.90203"
                        y3="1.2243"
                        z3="-0.03761"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.77102"
                        y3="-0.69995"
                        z3="1.14959"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.74225"
                        y3="-0.75858"
                        z3="-1.12064"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.20143"
                        y3="1.27983"
                        z3="-0.01922"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.12038"
                        y3="-1.15034"
                        z3="0.07098"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.39885"
                        y3="0.24236"
                        z3="0.06079"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.79942"
                        y3="2.52537"
                        z3="-0.04195"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.97008"
                        y3="0.10946"
                        z3="0.04927"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.75695"
                        y3="0.05105"
                        z3="0.01947"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17639"
                        y3="1.31541"
                        z3="-0.00446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22605"
                        y3="-1.08561"
                        z3="0.08468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28027"
                        y3="-0.03317"
                        z3="0.0027"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.86679"
                        y3="-0.14136"
                        z3="-0.76819"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.8475"
                        y3="-0.07882"
                        z3="0.92623"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.24593"
                        y3="3.37832"
                        z3="-0.08009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.82085"
                        y3="2.52585"
                        z3="-0.03022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C5H4ClF3N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.52850959999995</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/C5H4ClF3N4/c6-2-1(10)3(11)13-4(12-2)5(7,8)9/h10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,11,10,13,1,2,3,4,7,8,6,5/E:(7,8,9)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:17ClFFFN2N2NNC3C3C3C3CHHHH/rB:;;;;;;;s7;s5s6;s5s8s9;s1s6s9;s2s3s4s10;s7;s7;s8;s8;/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-3433.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=000244866-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">000244866</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">35 19 19 19 14 14 14 14 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 1 1 1 2 2 2 2 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.001324 0.000335 0.035687 0.009847</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.713159e-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">909.4575120360</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="Cl"
                                 id="a1"
                                 x3="-2.130989"
                                 y3="-2.666125"
                                 z3="0.153376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.90203"
                                 y3="1.224299"
                                 z3="-0.037611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.771019"
                                 y3="-0.699948"
                                 z3="1.149591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.742253"
                                 y3="-0.758576"
                                 z3="-1.120644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.201425"
                                 y3="1.279831"
                                 z3="-0.019222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.120383"
                                 y3="-1.150335"
                                 z3="0.070979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.398852"
                                 y3="0.242358"
                                 z3="0.060792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.799417"
                                 y3="2.525372"
                                 z3="-0.041946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.970081"
                                 y3="0.109459"
                                 z3="0.049268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.756948"
                                 y3="0.051048"
                                 z3="0.01947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.176387"
                                 y3="1.315413"
                                 z3="-0.00446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.226049"
                                 y3="-1.085615"
                                 z3="0.084681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.280273"
                                 y3="-0.033168"
                                 z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.866788"
                                 y3="-0.141361"
                                 z3="-0.768191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.847496"
                                 y3="-0.078823"
                                 z3="0.926232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.245926"
                                 y3="3.378321"
                                 z3="-0.080089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.820845"
                                 y3="2.525849"
                                 z3="-0.030224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H4ClF3N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.52850959999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H4ClF3N4/c6-2-1(10)3(11)13-4(12-2)5(7,8)9/h10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,11,10,13,1,2,3,4,7,8,6,5/E:(7,8,9)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:17ClFFFN2N2NNC3C3C3C3CHHHH/rB:;;;;;;;s7;s5s6;s5s8s9;s1s6s9;s2s3s4s10;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 6.364209 0.000000 5.374754 2.264804 0.000000 5.386126 2.265013 2.271174 0.000000 4.586994 2.701238 3.447965 3.438610 0.000000 2.715342 3.658994 2.896916 2.906483 2.433189 0.000000 3.174165 6.377696 6.335671 6.333311 3.747632 3.784800 0.000000 5.205740 4.878157 5.719382 5.707422 2.356959 4.148398 2.789427 0.000000 2.782193 4.998788 4.933952 4.932370 2.467772 2.440818 1.434985 2.423651 0.000000 3.967511 2.445640 2.428508 2.428330 1.349078 1.360584 4.160406 3.558237 2.727817 0.000000 4.097417 4.079569 4.579905 4.571984 1.378350 2.786973 2.468817 1.361460 1.444701 2.310190 0.000000 1.822539 4.731986 4.154434 4.160190 2.764745 1.348056 2.546597 3.658417 1.408204 2.286598 2.403195 0.000000 5.139494 1.403364 1.414491 1.414759 2.458873 2.432663 5.686101 4.815806 4.253001 1.525743 3.710421 3.661784 0.000000 3.199487 6.943751 6.931839 6.647150 4.373911 4.197591 1.026361 3.451510 2.080540 4.694291 3.153369 2.931298 6.196155 0.000000 3.199662 6.941414 6.651348 6.933726 4.374195 4.198054 1.026365 3.451641 2.080674 4.694677 3.153554 2.931522 6.197140 1.695686 0.000000 6.113360 4.674094 5.854933 5.839713 2.549939 4.732689 3.806468 1.017511 3.350611 3.884863 2.065465 4.467020 4.907055 4.441910 4.442150 0.000000 5.240821 5.869019 6.562520 6.551681 3.269067 4.709076 2.357267 1.021495 2.563018 4.350599 2.042073 3.949589 5.707106 2.958480 2.958570 1.791526 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H4ClF3N4</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="Cl"
                                 id="a1"
                                 x3="2.337259"
                                 y3="-2.167928"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-3.211393"
                                 y3="0.94903"
                                 z3="-0.013628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.780796"
                                 y3="-0.975338"
                                 z3="-1.12751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.783327"
                                 y3="-0.950452"
                                 z3="1.143526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.547784"
                                 y3="1.398167"
                                 z3="-0.00119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.112011"
                                 y3="-0.995682"
                                 z3="-0.00088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.166067"
                                 y3="0.896121"
                                 z3="0.000851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.249552"
                                 y3="2.922909"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.771919"
                                 y3="0.556221"
                                 z3="-0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.917607"
                                 y3="0.100769"
                                 z3="-0.001379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.81019"
                                 y3="1.634292"
                                 z3="-0.000487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.21066"
                                 y3="-0.735301"
                                 z3="-0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.412469"
                                 y3="-0.204645"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.670407"
                                 y3="0.613895"
                                 z3="0.84903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.671715"
                                 y3="0.614207"
                                 z3="-0.846656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.577125"
                                 y3="3.686566"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.260061"
                                 y3="3.072324"
                                 z3="0.000709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C5H4ClF3N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.52850959999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H4ClF3N4/c6-2-1(10)3(11)13-4(12-2)5(7,8)9/h10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,11,10,13,1,2,3,4,7,8,6,5/E:(7,8,9)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:17ClFFFN2N2NNC3C3C3C3CHHHH/rB:;;;;;;;s7;s5s6;s5s8s9;s1s6s9;s2s3s4s10;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0006460 0.4709763 0.3421191</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= 4095 NPrTT= 21194 LenC2= 3668 LenP2D= 12641.</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= 146 RedAO= T EigKep= 1.55D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 143 143 143 143 MxSgAt= 17 MxSgA2= 17.</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">-1170.44401777936</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.39929930290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044718476457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.65719282915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257893526244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.64560104928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011591779870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.66752825442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021927205146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.66993831359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002410059169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67007977869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141465094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67008798290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008204211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67009037118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002388277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67013443878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044067606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67013428505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000153733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67013452871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000243660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67013461190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67013462530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67013462567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67013462580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1170.67013462583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1170.67013463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.166390012016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.584923573255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.338405914577e+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=59255254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84520 IEndB=       84520 NGot=   939524096 MDV=   881857031</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857031 LenY=   881835274</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=  10731 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523776 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=59176101.</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= 10731 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 9.13D-15 1.85D-09 XBig12= 2.89D+02 1.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 9.13D-15 1.85D-09 XBig12= 1.03D+02 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 9.13D-15 1.85D-09 XBig12= 6.03D-01 1.88D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 9.13D-15 1.85D-09 XBig12= 2.21D-03 6.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 9.13D-15 1.85D-09 XBig12= 8.82D-07 1.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.13D-15 1.85D-09 XBig12= 9.01D-11 1.25D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.13D-15 1.85D-09 XBig12= 1.67D-14 2.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 269 with 54 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 93.33 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">114.464 -3.714 117.919 0.010 0.001 47.599</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.908 -6.151 257.456 0.041 0.007 76.281</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">PT542.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-23T22:04:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-100.72654 -24.30334 -24.30015 -24.30015 -14.04860 -14.03926 -14.03905 -14.03153 -10.15532 -10.02722 -10.02634 -10.01972 -9.99004 -9.20540 -7.03117 -7.01786 -7.01670 -1.18852 -1.11183 -1.10837 -0.96121 -0.89802 -0.86795 -0.83574 -0.79125 -0.73517 -0.67407 -0.61642 -0.60201 -0.55247 -0.53567 -0.51598 -0.50801 -0.49093 -0.49008 -0.47675 -0.46344 -0.42450 -0.40855 -0.38608 -0.38508 -0.36340 -0.35675 -0.35529 -0.35236 -0.33978 -0.32082 -0.29336 -0.28998 -0.27368 -0.26457 -0.23719 -0.22563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.10673 -0.08126 -0.03918 0.02516 0.02865 0.03908 0.05238 0.05941 0.09108 0.09916 0.12004 0.13820 0.16566 0.17314 0.18790 0.20402 0.22304 0.22979 0.25563 0.27063 0.29079 0.29509 0.32166 0.32763 0.34429 0.34873 0.35840 0.36525 0.38261 0.39555 0.41504 0.41725 0.42592 0.46126 0.48983 0.50253 0.50830 0.53657 0.54003 0.54270 0.60170 0.60489 0.62445 0.63271 0.66954 0.68951 0.69942 0.70867 0.74768 0.76224 0.77671 0.78350 0.81544 0.85765 0.88072 0.88526 0.89695 0.91679 0.93513 0.95824 0.96836 1.00386 1.02529 1.04330 1.08827 1.11197 1.13528 1.18360 1.19631 1.34692 1.40332 1.44706 1.50579 1.77409 1.87758 2.20504 5.85636 5.88446 5.88926 8.80661 22.24138 22.36706 22.47164 22.51288 22.64214 31.44103 31.46214 31.50174 31.52245 52.89995 52.93978 53.06583 217.71122</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl F F F N N N N C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.006684 -0.139115 -0.151817 -0.152323 -0.022534 0.084014 -0.653684 -0.602196 0.173171 -0.109694 0.186889 -0.279293 0.338600 0.316541 0.316555 0.341409 0.360161</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl F F F N N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.006684 -0.139115 -0.151817 -0.152323 -0.022534 0.084014 -0.020588 0.099374 0.173171 -0.109694 0.186889 -0.279293 0.338600</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.55555856e+00 1.67522092e+00 -5.67326659e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.14464006e+02 -3.71444415e+00 1.17919427e+02 1.03185811e-02 5.21998861e-04 4.75989999e+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">-278.2572 -0.0019 0.0011 0.0015 3.2721 5.5424 5.7463 11.2652 81.7299</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">-278.2568 11.2016 81.7252 120.7666 134.9363 207.9737 218.1497 261.6943 281.9678 301.5220 312.6750 358.2796 389.9868 471.5115 471.9154 533.5391 551.0345 582.4320 605.8322 619.1743 674.7983 679.3144 703.6034 721.1592 786.2278 807.5263 937.9378 993.1110 1008.8570 1056.4714 1116.7058 1159.9317 1219.2445 1281.3929 1324.0907 1410.2214 1446.8401 1509.0485 1536.0130 1600.2696 1639.3179 3446.5977 3506.1763 3556.6225 3677.8463</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">1.0363 15.3896 6.7416 8.8951 16.1882 10.2926 7.0427 6.4863 5.0991 13.8491 4.8418 6.1871 13.0893 13.0753 8.0398 9.0286 1.2280 4.6907 6.6135 11.3842 1.0968 1.9255 9.2059 3.3962 9.0679 11.2629 9.5612 2.6021 12.9723 10.1505 5.9406 1.3050 4.3068 9.3529 9.3407 10.3254 5.8391 2.0616 7.5767 2.1160 1.1835 1.0451 1.0453 1.0969 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0473 0.0011 0.0265 0.0764 0.1737 0.2623 0.1975 0.2617 0.2389 0.7418 0.2789 0.4679 1.1729 1.7127 1.0549 1.5143 0.2197 0.9375 1.4302 2.5714 0.2943 0.5235 2.6852 1.0407 3.3026 4.3273 4.9558 1.5120 7.7790 6.6750 4.3647 1.0345 3.7721 9.0481 9.6487 12.0985 7.2017 2.7661 10.5322 3.1927 1.8740 7.3149 7.5713 8.1753 8.7993</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">22.6477 0.1266 0.7446 0.0866 0.2162 0.2905 1.1918 8.7865 12.0362 3.1487 3.6149 4.1027 9.1951 0.2974 1.5469 7.4351 184.7724 10.0870 11.5905 47.6423 105.0444 118.7428 7.8659 74.2918 19.1741 89.9504 120.3234 53.2110 242.6515 161.5901 107.7414 1.4188 33.5888 293.1944 0.2959 3.5765 132.4028 81.9498 17.2276 468.5159 131.0006 16.3751 123.0688 19.6984 81.6677</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">17 9 9 9 7 7 7 7 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.64 -0.25 -0.10 0.64 -0.25 0.00 0.00 0.05 0.00 0.00 0.16 0.00 0.00 0.18 0.00 0.00 0.45 -0.05 0.40 -0.25 0.05 -0.40 -0.24 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 -0.25 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 0.02 0.01 0.07 -0.07 -0.01 -0.07 -0.07 0.00 0.00 -0.31 0.00 0.00 -0.28 0.00 0.00 -0.03 0.00 0.00 0.11 -0.19 -0.01 0.07 0.19 0.01 0.07 0.00 0.00 -0.22 0.00 0.00 -0.19 0.00 0.00 0.41 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.18 -0.08 0.49 0.18 0.08 0.49 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.24 0.00 0.00 0.04 -0.18 -0.02 0.01 0.18 0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.29 0.00 0.00 -0.25 0.00 0.00 0.35 0.00 0.00 -0.19 0.00 0.00 -0.20 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 -0.06 0.03 0.07 -0.24 -0.03 -0.07 -0.24 0.00 0.00 0.53 0.00 0.00 0.29 0.34 0.09 0.00 0.29 0.27 0.00 -0.33 0.15 0.00 -0.32 0.14 0.00 -0.04 -0.24 0.00 0.07 -0.23 0.00 -0.05 0.03 0.00 -0.21 -0.09 0.00 -0.02 -0.06 0.00 0.00 -0.25 0.00 -0.08 -0.13 0.00 0.06 -0.10 0.00 -0.07 0.02 0.00 -0.03 0.06 0.00 -0.03 0.06 0.00 -0.30 -0.17 0.00 -0.23 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.02 0.13 0.01 0.02 -0.13 -0.01 0.01 0.00 0.00 0.50 0.00 0.00 -0.47 0.00 0.00 0.12 0.00 0.00 -0.32 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 0.06 -0.08 -0.14 0.12 0.08 0.14 0.12 0.00 0.00 -0.17 0.00 0.00 -0.44 0.18 0.19 0.00 -0.24 -0.07 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.02 0.06 0.00 -0.10 0.01 0.00 0.00 -0.27 0.00 0.25 -0.09 0.00 -0.05 -0.07 0.00 -0.06 0.07 0.00 0.05 -0.02 0.00 -0.10 -0.02 0.00 -0.09 0.03 0.00 -0.06 -0.39 -0.01 -0.06 -0.39 0.01 0.42 0.05 0.00 0.29 -0.30 0.00 0.00 0.00 0.03 0.00 0.00 0.10 0.23 0.00 0.04 -0.24 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 -0.30 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 -0.21 0.00 0.00 0.12 -0.31 0.01 0.32 0.31 -0.01 0.32 0.00 0.00 0.38 0.00 0.00 0.25 0.02 -0.09 0.00 -0.10 -0.04 0.00 -0.17 -0.05 0.04 -0.17 -0.05 -0.04 0.02 0.04 0.00 0.07 0.07 0.00 0.03 0.30 0.00 0.24 -0.06 0.00 0.08 0.03 0.00 0.00 0.02 0.00 0.04 0.01 0.00 0.10 0.02 0.00 -0.07 -0.04 0.00 0.09 0.39 0.00 0.09 0.39 0.00 0.43 0.10 0.00 0.30 -0.35 0.00 -0.21 0.24 0.00 0.44 0.09 0.00 -0.17 -0.27 0.13 -0.16 -0.27 -0.13 0.04 0.03 0.00 -0.01 0.03 0.00 0.07 -0.18 0.00 0.17 0.05 0.00 0.01 0.07 0.00 0.02 0.00 0.00 0.05 0.08 0.00 -0.04 0.13 0.00 0.05 -0.15 0.00 0.01 -0.30 0.00 0.01 -0.30 0.00 0.29 0.15 0.00 0.20 -0.09 0.00 0.00 0.04 0.00 0.15 0.05 0.00 0.12 0.02 -0.02 0.12 0.02 0.02 -0.10 0.01 0.00 -0.08 -0.06 0.00 -0.24 0.16 0.00 0.17 -0.15 0.00 -0.18 -0.06 0.00 -0.02 -0.02 0.00 -0.12 -0.04 0.00 -0.08 -0.06 0.00 0.06 0.01 0.00 -0.19 0.23 0.00 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                        z3="-0.037611"/>
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                        id="a4"
                        x3="2.742253"
                        y3="-0.758576"
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                        id="a5"
                        x3="0.201425"
                        y3="1.279831"
                        z3="-0.019222"/>
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                        x3="-3.398852"
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                        x3="-1.799417"
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                        z3="0.049268"/>
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                        y3="-0.033168"
                        z3="0.0027"/>
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                        id="a14"
                        x3="-3.866788"
                        y3="-0.141361"
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                        id="a15"
                        x3="-3.847496"
                        y3="-0.078823"
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                        id="a16"
                        x3="-1.245926"
                        y3="3.378321"
                        z3="-0.080089"/>
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                        id="a17"
                        x3="-2.820845"
                        y3="2.525849"
                        z3="-0.030224"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
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                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
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                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.52850959999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H4ClF3N4/c6-2-1(10)3(11)13-4(12-2)5(7,8)9/h10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,11,10,13,1,2,3,4,7,8,6,5/E:(7,8,9)/CRV:1.3,2.3,3.3,4.3,12.2,13.2/rA:17ClFFFN2N2NNC3C3C3C3CHHHH/rB:;;;;;;;s7;s5s6;s5s8s9;s1s6s9;s2s3s4s10;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
