<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284582</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-7.08666"
                        y3="-2.11792"
                        z3="-0.94687"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.96145"
                        y3="-1.04519"
                        z3="-0.1540"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.77362"
                        y3="2.7116"
                        z3="1.02498"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.99802"
                        y3="0.65865"
                        z3="0.31884"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.82217"
                        y3="1.9786"
                        z3="0.79856"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.78752"
                        y3="0.04277"
                        z3="0.13115"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.57103"
                        y3="0.73693"
                        z3="0.62728"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.15161"
                        y3="0.10874"
                        z3="-0.2880"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.24918"
                        y3="-0.00196"
                        z3="0.01426"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2144"
                        y3="-1.18656"
                        z3="-0.74878"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.46398"
                        y3="0.52952"
                        z3="0.47972"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.16442"
                        y3="0.9435"
                        z3="0.50835"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4732"
                        y3="2.16399"
                        z3="0.92988"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.40858"
                        y3="-1.84223"
                        z3="-1.04267"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.65619"
                        y3="-0.13121"
                        z3="0.17642"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.6142"
                        y3="-1.30599"
                        z3="-0.57772"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.56715"
                        y3="-0.11914"
                        z3="-0.16019"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.34379"
                        y3="0.18632"
                        z3="0.97551"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.15692"
                        y3="-0.71575"
                        z3="-1.29458"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.70805"
                        y3="-0.10182"
                        z3="0.97796"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.52197"
                        y3="-1.00159"
                        z3="-1.29203"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.27628"
                        y3="-0.69052"
                        z3="-0.15637"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.26249"
                        y3="-1.5940"
                        z3="-1.10379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.49158"
                        y3="1.45449"
                        z3="1.06827"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.01283"
                        y3="3.06963"
                        z3="1.28938"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.4013"
                        y3="-2.76244"
                        z3="-1.62997"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.60892"
                        y3="0.27001"
                        z3="0.52782"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.87662"
                        y3="0.64641"
                        z3="1.85077"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.54189"
                        y3="-0.95087"
                        z3="-2.16782"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.32216"
                        y3="0.12801"
                        z3="1.85006"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.99343"
                        y3="-1.46178"
                        z3="-2.16181"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C14H9Cl2N5O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.0886999999998</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/C14H9Cl2N5O/c15-10-1-5-12(6-2-10)17-18-14-9-20(22)21(19-14)13-7-3-11(16)4-8-13/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,15,18,19,10,11,13,22,16,17,9,12,2,1,8,7,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:31ClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;;s7;s4;s9;s9;s6s7;s5s12;s10;s11;s1s14s15;s8;s17;s17;s18;s19;s2s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/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-13324.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=000284582.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000284582</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 22 5 5 6 9 13 12 8 12 17 10 11 14 23 15 24 13 25 16 26 16 27 18 19 20 28 21 29 22 30 22 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7215 1.7221 1.2222 1.4154 1.3711 1.4473 1.368 1.3637 1.2528 1.4267 1.4394 1.4095 1.4053 1.3937 1.0946 1.3964 1.0967 1.4401 1.0777 1.399 1.0917 1.3966 1.0919 1.4094 1.4109 1.3944 1.0936 1.3947 1.0937 1.3986 1.0911 1.3984 1.0911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 5 6 3 3 4 4 8 7 4 4 10 9 9 14 9 9 15 6 6 7 5 5 12 10 10 16 11 11 16 1 1 14 8 8 18 17 17 20 17 17 21 18 18 22 19 19 22 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 9 9 4 13 13 12 12 17 10 11 11 14 23 23 15 24 24 7 13 13 12 25 25 16 26 26 16 27 27 14 15 15 18 19 19 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">110.8308 127.1864 121.9657 121.6929 131.9583 106.3458 106.3641 117.9453 118.0508 118.4386 120.33 121.2303 119.236 120.6541 120.109 119.1537 121.2308 119.6139 127.9993 109.3695 122.3343 107.0776 124.5531 128.369 119.2091 120.2848 120.5061 119.3153 120.0801 120.6045 119.0156 119.1294 121.855 125.3906 113.9928 120.6107 119.7225 120.0469 120.2306 119.626 119.8554 120.5186 118.885 120.5685 120.5464 118.9375 120.5238 120.5386 118.8903 118.8918 122.2179</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">6 6 9 9 5 9 5 5 6 6 3 3 4 4 4 4 12 8 8 7 7 4 4 11 11 4 4 10 10 9 9 23 23 9 9 24 24 6 6 7 7 10 10 26 26 11 11 27 27 8 8 19 19 8 8 18 18 17 17 28 28 17 17 29 29 18 18 30 30 19 19 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">5 5 5 5 6 6 9 9 9 9 13 13 13 13 12 12 8 12 12 17 17 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 13 3 13 12 12 10 11 10 11 12 25 12 25 7 13 17 6 13 18 19 14 23 14 23 15 24 15 24 16 26 16 26 16 27 16 27 5 25 5 25 1 15 1 15 1 14 1 14 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 2 21 2 21 2 20 2 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">179.4482 -1.1045 0.9422 -179.6104 1.0945 179.6915 164.9006 -15.4552 -13.4534 166.1908 -179.983 0.2147 0.6494 -179.1529 173.1188 -0.6646 -179.0475 44.2922 -142.6522 6.8112 -174.0749 179.4881 -0.158 -0.1528 -179.7989 -179.7173 0.7402 -0.0832 -179.6256 0.2525 -179.8295 179.9006 -0.1814 0.2135 -179.816 179.7635 -0.266 -0.0037 179.7886 -174.2074 5.585 179.8537 -0.1235 -0.0641 179.9587 179.9094 -0.1134 -0.0609 179.9162 179.1484 -0.7859 0.089 -179.8454 -179.3537 0.6169 -0.1929 179.7776 0.0524 -179.9455 179.9866 -0.0113 0.152 -179.9283 -179.8183 0.1014 179.9477 -0.093 -0.0545 179.9048 179.949 -0.0103 0.0293 -179.93</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64033 LenC2= 9428 LenP2D= 29699.</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= 254 RedAO= T EigKep= 5.94D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 13 out of a maximum of 167</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="87">0.00114 0.00419 0.01175 0.01205 0.01597 0.01673 0.01771 0.01826 0.01870 0.01983 0.02006 0.02049 0.02063 0.02070 0.02091 0.02107 0.02111 0.02113 0.02120 0.02127 0.02129 0.02135 0.02137 0.02141 0.02144 0.03408 0.03640 0.06354 0.15526 0.15953 0.15998 0.16000 0.16001 0.16003 0.16005 0.16019 0.16151 0.18536 0.21987 0.22012 0.22956 0.23118 0.23790 0.23912 0.24154 0.24902 0.24974 0.25000 0.25007 0.25170 0.25437 0.28291 0.29561 0.31953 0.32568 0.33418 0.33996 0.34310 0.34397 0.34441 0.34607 0.34649 0.34686 0.34856 0.36285 0.37991 0.39675 0.40415 0.41210 0.41547 0.41734 0.42198 0.43360 0.44608 0.44901 0.45200 0.45937 0.46064 0.46181 0.46533 0.46930 0.48255 0.52034 0.55290 0.56624 0.75530 0.89419</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.79394324D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00155200 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000039 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">3.43794 3.43498 2.45663 2.78792 2.57753 2.69619 2.59013 2.60436 2.48000 2.65485 2.69906 2.68635 2.68288 2.65726 2.06409 2.66658 2.05925 2.68433 2.04725 2.66533 2.06628 2.65838 2.06632 2.69450 2.68506 2.65485 2.06714 2.66273 2.06796 2.67344 2.06702 2.66397 2.06584 1.94171 2.19835 2.14310 2.17612 2.28633 1.82073 1.83519 2.01100 1.99048 2.04208 2.13427 2.10684 2.08963 2.08331 2.11024 2.07910 2.10351 2.10057 2.21554 1.94091 2.12673 1.88624 2.11128 2.28567 2.08026 2.09862 2.10431 2.08902 2.09137 2.10279 2.07894 2.08272 2.12153 2.18692 2.00326 2.09300 2.09303 2.07681 2.11334 2.10318 2.06559 2.11442 2.07681 2.11099 2.09539 2.06731 2.11206 2.10382 2.07315 2.07699 2.13304 3.14030 -0.00125 0.00563 -3.13592 0.00105 3.13598 3.10768 -0.03664 -0.02624 3.11263 -3.14065 0.00143 0.00090 -3.14021 3.13948 -0.00047 3.14153 -0.00448 3.13530 -0.00344 3.13766 3.13960 -0.00078 0.00069 -3.13969 -3.13948 0.00396 -0.00072 -3.14046 -0.00013 3.14137 3.14023 -0.00145 0.00019 3.14126 3.13993 -0.00218 -0.00032 3.14072 -3.14037 0.00068 3.14133 -0.00040 -0.00017 3.14128 -3.14136 0.00037 0.00076 -3.14070 3.14065 -0.00075 -0.00043 3.14135 -3.14056 0.00046 0.00057 3.14159 -0.00003 -3.14142 3.14137 -0.00002 -0.00024 3.14118 -3.14125 0.00018 -3.14085 0.00037 0.00054 -3.14143 3.14098 -0.00023 -0.00044 3.14153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">0.00000 0.00001 -0.00004 -0.00013 -0.00002 0.00008 0.00003 -0.00003 -0.00004 -0.00008 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">0.00004 0.00006 0.00000 -0.00023 -0.00013 0.00011 -0.00004 0.00006 0.00002 -0.00009 -0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00010 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00009 -0.00002 -0.00008 0.00001 -0.00002 0.00002 0.00001 0.00014 0.00014 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00019 -0.00011 -0.00008 0.00000 0.00003 -0.00003 -0.00005 0.00004 0.00001 -0.00007 0.00005 0.00002 -0.00005 -0.00004 0.00009 0.00005 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00004 -0.00002 0.00007 0.00008 0.00020 0.00021 0.00033 -0.00018 -0.00031 -0.00079 -0.00067 -0.00064 -0.00052 0.00001 0.00002 -0.00012 -0.00011 0.00010 0.00010 0.00036 0.00088 0.00088 -0.00006 -0.00008 0.00005 0.00008 -0.00006 -0.00003 -0.00007 0.00004 0.00005 0.00016 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00012 -0.00009 0.00002 0.00000 0.00002 0.00000 -0.00007 0.00000 -0.00005 0.00003 0.00006 -0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">-0.00003 -0.00002 -0.00004 -0.00024 0.00001 0.00014 0.00006 -0.00005 -0.00008 -0.00014 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00002 0.00005 0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00002 0.00006 -0.00002 -0.00004 -0.00015 -0.00002 -0.00004 0.00006 -0.00005 0.00005 0.00000 -0.00004 0.00003 0.00001 0.00004 0.00001 -0.00005 -0.00008 0.00020 -0.00012 0.00005 -0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00004 -0.00006 -0.00005 0.00004 0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00003 0.00002 -0.00006 -0.00019 0.00006 -0.00056 -0.00031 0.00014 0.00049 0.00165 0.00145 0.00125 0.00104 0.00004 0.00014 -0.00023 -0.00014 -0.00024 -0.00029 0.00069 0.00037 0.00043 -0.00005 0.00010 -0.00012 -0.00018 0.00008 0.00002 0.00015 -0.00012 -0.00007 -0.00033 -0.00005 -0.00001 0.00001 0.00005 0.00002 -0.00006 0.00028 0.00020 0.00034 0.00023 0.00029 0.00018 0.00016 0.00000 0.00012 -0.00004 -0.00014 0.00002 -0.00007 0.00009 0.00010 0.00012 -0.00006 -0.00004 -0.00005 -0.00007 0.00009 0.00007 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00008 0.00002 0.00006 0.00000 -0.00004 -0.00002 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">0.00001 0.00005 -0.00004 -0.00047 -0.00012 0.00025 0.00002 0.00001 -0.00006 -0.00023 -0.00009 -0.00007 -0.00005 0.00003 -0.00001 0.00002 0.00000 0.00011 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00012 0.00001 -0.00012 -0.00003 -0.00004 0.00007 -0.00001 0.00010 0.00000 -0.00003 -0.00008 0.00011 -0.00006 0.00004 0.00002 -0.00004 0.00000 0.00004 0.00023 -0.00010 -0.00013 -0.00008 0.00023 -0.00015 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00011 0.00026 -0.00034 0.00003 -0.00004 0.00018 0.00087 0.00077 0.00061 0.00052 0.00005 0.00016 -0.00035 -0.00024 -0.00013 -0.00018 0.00105 0.00125 0.00131 -0.00011 0.00002 -0.00007 -0.00009 0.00002 0.00000 0.00007 -0.00007 -0.00002 -0.00017 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00016 0.00012 0.00036 0.00023 0.00031 0.00018 0.00009 0.00000 0.00008 -0.00001 -0.00009 0.00000 -0.00004 0.00004 0.00011 0.00011 -0.00003 -0.00003 -0.00007 -0.00006 0.00005 0.00007 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00005 0.00003 0.00006 0.00000 -0.00003 0.00000 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">3.43795 3.43502 2.45660 2.78745 2.57741 2.69644 2.59015 2.60437 2.47994 2.65462 2.69897 2.68628 2.68284 2.65729 2.06408 2.66660 2.05925 2.68443 2.04725 2.66534 2.06628 2.65840 2.06632 2.69450 2.68511 2.65486 2.06715 2.66272 2.06796 2.67345 2.06702 2.66399 2.06584 1.94183 2.19836 2.14298 2.17609 2.28629 1.82080 1.83518 2.01110 1.99048 2.04205 2.13418 2.10695 2.08956 2.08335 2.11027 2.07906 2.10351 2.10062 2.21577 1.94081 2.12660 1.88616 2.11151 2.28551 2.08025 2.09865 2.10428 2.08899 2.09140 2.10279 2.07890 2.08272 2.12156 2.18691 2.00328 2.09299 2.09305 2.07681 2.11333 2.10318 2.06553 2.11447 2.07679 2.11098 2.09541 2.06730 2.11205 2.10384 2.07314 2.07699 2.13306 3.14019 -0.00100 0.00529 -3.13590 0.00101 3.13616 3.10855 -0.03586 -0.02563 3.11315 -3.14060 0.00158 0.00055 -3.14045 3.13935 -0.00065 -3.14061 -0.00323 3.13661 -0.00355 3.13768 3.13953 -0.00088 0.00071 -3.13970 -3.13941 0.00389 -0.00074 -3.14063 -0.00014 3.14137 3.14025 -0.00143 0.00020 3.14123 3.14009 -0.00207 0.00004 3.14096 -3.14006 0.00086 3.14142 -0.00040 -0.00010 3.14128 -3.14145 0.00037 0.00072 -3.14066 3.14076 -0.00064 -0.00046 3.14132 -3.14063 0.00040 0.00062 -3.14153 -0.00006 -3.14145 3.14134 -0.00005 -0.00027 3.14116 -3.14129 0.00014 -3.14082 0.00042 0.00057 -3.14137 3.14098 -0.00026 -0.00044 3.14150</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">0.000134 0.000019 0.006940 0.001552</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.229651e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">16 22 5 5 6 9 13 12 8 12 17 10 11 14 23 15 24 13 25 16 26 16 27 18 19 20 28 21 29 22 30 22 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8193 1.8177 1.3 1.4753 1.364 1.4268 1.3706 1.3782 1.3124 1.4049 1.4283 1.4216 1.4197 1.4062 1.0923 1.4111 1.0897 1.4205 1.0834 1.4104 1.0934 1.4068 1.0934 1.4259 1.4209 1.4049 1.0939 1.4091 1.0943 1.4147 1.0938 1.4097 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">5 5 6 3 3 4 4 8 7 4 4 10 9 9 14 9 9 15 6 6 7 5 5 12 10 10 16 11 11 16 1 1 14 8 8 18 17 17 20 17 17 21 18 18 22 19 19 22 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 9 9 4 13 13 12 12 17 10 11 11 14 23 23 15 24 24 7 13 13 12 25 25 16 26 26 16 27 27 14 15 15 18 19 19 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">111.2518 125.9562 122.7908 124.6827 130.9972 104.3201 105.1485 115.2216 114.0463 117.0025 122.2844 120.7129 119.7268 119.3651 120.908 119.1234 120.5225 120.354 126.941 111.2061 121.8529 108.0734 120.9674 130.9592 119.1899 120.2419 120.5682 119.692 119.8269 120.481 119.1143 119.3308 121.5549 125.3011 114.7785 119.9203 119.9218 118.9926 121.0856 120.5032 118.3493 121.1474 118.9923 120.9508 120.0569 118.4479 121.012 120.5401 118.7827 119.003 122.2143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">6 6 9 9 5 9 5 5 6 6 3 3 4 4 4 4 12 8 8 7 7 4 4 11 11 4 4 10 10 9 9 23 23 9 9 24 24 6 6 7 7 10 10 26 26 11 11 27 27 8 8 19 19 8 8 18 18 17 17 28 28 17 17 29 29 18 18 30 30 19 19 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">5 5 5 5 6 6 9 9 9 9 13 13 13 13 12 12 8 12 12 17 17 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">3 13 3 13 12 12 10 11 10 11 12 25 12 25 7 13 17 6 13 18 19 14 23 14 23 15 24 15 24 16 26 16 26 16 27 16 27 5 25 5 25 1 15 1 15 1 14 1 14 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 2 21 2 21 2 20 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.926 -0.0719 0.3226 -179.6752 0.0603 179.6784 178.057 -2.0993 -1.5033 178.3404 -179.9459 0.0817 0.0517 -179.9207 179.8789 -0.0269 -180.0038 -0.257 179.6396 -0.1973 179.7747 179.8858 -0.0449 0.0394 -179.8912 -179.8791 0.2271 -0.041 -179.9348 -0.0074 179.9874 179.9222 -0.083 0.0108 179.9809 179.9048 -0.1251 -0.0184 179.9502 -179.9297 0.0389 179.9849 -0.0229 -0.0099 179.9823 -179.9866 0.0212 0.0435 -179.9486 179.946 -0.0431 -0.0246 179.9863 -179.941 0.0264 0.0326 -180.0 -0.0017 -179.99 179.9871 -0.0012 -0.0137 179.9766 -179.9801 0.0101 -179.9572 0.0212 0.0312 -179.9904 179.9649 -0.0134 -0.0253</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-7.086655"
                                 y3="-2.117917"
                                 z3="-0.946869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.961449"
                                 y3="-1.045186"
                                 z3="-0.153995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.773617"
                                 y3="2.711602"
                                 z3="1.024982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.998022"
                                 y3="0.658647"
                                 z3="0.31884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.822172"
                                 y3="1.978596"
                                 z3="0.798564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.787522"
                                 y3="0.042771"
                                 z3="0.131153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.571027"
                                 y3="0.736929"
                                 z3="0.627278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.151613"
                                 y3="0.10874"
                                 z3="-0.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.249178"
                                 y3="-0.001956"
                                 z3="0.014262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.214403"
                                 y3="-1.186563"
                                 z3="-0.748782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.463978"
                                 y3="0.529517"
                                 z3="0.479724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.16442"
                                 y3="0.943498"
                                 z3="0.508351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.473204"
                                 y3="2.163985"
                                 z3="0.929876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.408579"
                                 y3="-1.842232"
                                 z3="-1.04267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.656192"
                                 y3="-0.131207"
                                 z3="0.176417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.6142"
                                 y3="-1.305994"
                                 z3="-0.577722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.567146"
                                 y3="-0.119142"
                                 z3="-0.160187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.343786"
                                 y3="0.18632"
                                 z3="0.975505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.156919"
                                 y3="-0.715753"
                                 z3="-1.29458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.708052"
                                 y3="-0.101815"
                                 z3="0.977963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.521968"
                                 y3="-1.001588"
                                 z3="-1.292033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.276278"
                                 y3="-0.69052"
                                 z3="-0.156368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.262492"
                                 y3="-1.593997"
                                 z3="-1.103788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.491582"
                                 y3="1.454485"
                                 z3="1.068267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.01283"
                                 y3="3.069635"
                                 z3="1.289375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.4013"
                                 y3="-2.762436"
                                 z3="-1.629969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.608923"
                                 y3="0.270014"
                                 z3="0.527817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.876615"
                                 y3="0.646414"
                                 z3="1.850765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.541888"
                                 y3="-0.950873"
                                 z3="-2.167821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.322158"
                                 y3="0.128005"
                                 z3="1.850056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.993429"
                                 y3="-1.461779"
                                 z3="-2.161809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H9Cl2N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.0886999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9Cl2N5O/c15-10-1-5-12(6-2-10)17-18-14-9-20(22)21(19-14)13-7-3-11(16)4-8-13/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,15,18,19,10,11,13,22,16,17,9,12,2,1,8,7,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:31ClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;;s7;s4;s9;s9;s6s7;s5s12;s10;s11;s1s14s15;s8;s17;s17;s18;s19;s2s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  <module cmlx:templateRef="l202.distmat">
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                  <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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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1463 -0.5210 5.2010</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.8069 58.2857 13.9505 13.6394 44.0847 31.3745 28.3654 15.7540 -5.5800 13.3569</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
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                                 y3="-1.978605"
                                 z3="-1.52653">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="Cl"
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                                 x3="8.023208"
                                 y3="-0.841209"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.817481"
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                                 z3="1.824177">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.95986"
                                 y3="0.615324"
                                 z3="0.462899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.822195"
                                 y3="1.797693"
                                 z3="1.334437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.74035"
                                 y3="0.118938"
                                 z3="0.106797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.577284"
                                 y3="0.840893"
                                 z3="0.661445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.034841"
                                 y3="-0.155325"
                                 z3="-0.059994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.187812"
                                 y3="0.039651"
                                 z3="0.01974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.098394"
                                 y3="-1.078151"
                                 z3="-0.853952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.451562"
                                 y3="0.544146"
                                 z3="0.424739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.177402"
                                 y3="0.942687"
                                 z3="0.722029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.468341"
                                 y3="1.963768"
                                 z3="1.469149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.273203"
                                 y3="-1.69161"
                                 z3="-1.323824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.624546"
                                 y3="-0.078484"
                                 z3="-0.052364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.524509"
                                 y3="-1.183599"
                                 z3="-0.917041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.460195"
                                 y3="-0.235159"
                                 z3="-0.104436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.356401"
                                 y3="0.659425"
                                 z3="0.551031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.972526"
                                 y3="-1.311604"
                                 z3="-0.877525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.74386"
                                 y3="0.474111"
                                 z3="0.431352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.362743"
                                 y3="-1.504355"
                                 z3="-1.002346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.227025"
                                 y3="-0.606066"
                                 z3="-0.344031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.114672"
                                 y3="-1.449219"
                                 z3="-1.150018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.516499"
                                 y3="1.401857"
                                 z3="1.093752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.062498"
                                 y3="2.770179"
                                 z3="2.068034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.214237"
                                 y3="-2.55176"
                                 z3="-1.996317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.603911"
                                 y3="0.300408"
                                 z3="0.252456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.945509"
                                 y3="1.483069"
                                 z3="1.142093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.261637"
                                 y3="-1.982524"
                                 z3="-1.369492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.446527"
                                 y3="1.15008"
                                 z3="0.927101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.765957"
                                 y3="-2.329954"
                                 z3="-1.594699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H9Cl2N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.0886999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9Cl2N5O/c15-10-1-5-12(6-2-10)17-18-14-9-20(22)21(19-14)13-7-3-11(16)4-8-13/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,15,18,19,10,11,13,22,16,17,9,12,2,1,8,7,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:31ClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;;s7;s4;s9;s9;s6s7;s5s12;s10;s11;s1s14s15;s8;s17;s17;s18;s19;s2s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 15.144463 0.000000 6.994525 11.571341 0.000000 6.043684 10.134047 2.459510 0.000000 7.050100 10.355635 1.299994 1.475306 0.000000 6.840520 8.836450 3.580180 1.363970 2.344293 0.000000 9.329987 6.761257 4.830956 3.549886 3.595114 2.490036 0.000000 9.374698 6.043128 5.832396 4.101823 4.542625 2.793693 1.312358 0.000000 4.618217 11.257303 3.054005 1.426763 2.585353 2.450293 4.874414 5.226899 0.000000 4.101739 11.129946 4.458742 2.428623 3.832520 2.813616 5.276468 5.275612 1.421553 0.000000 4.109506 12.585042 2.891217 2.493010 3.051639 3.748998 6.040784 6.541991 1.419719 2.469404 0.000000 8.107177 8.137434 3.540318 2.177661 2.259307 1.378166 1.404884 2.295053 3.554342 4.159128 4.655591 0.000000 8.230705 9.155790 2.430323 2.248438 1.370639 2.309413 2.469375 3.618667 3.632979 4.644055 4.355706 1.420485 0.000000 2.792142 12.353680 5.421681 3.723692 5.024842 4.219694 6.677055 6.614292 2.445507 1.406161 2.843922 5.561737 5.969880 0.000000 2.792143 13.676185 4.233713 3.765207 4.461068 4.890775 7.295281 7.659776 2.440661 2.832546 1.411094 5.941808 5.750848 2.458641 0.000000 1.819279 13.558642 5.313376 4.224580 5.259695 5.062907 7.551533 7.676956 2.798938 2.429225 2.436532 6.302336 6.415969 1.410431 1.406753 0.000000 10.741610 4.619545 7.104712 5.515632 5.840076 4.220732 2.299960 1.428280 6.654843 6.654885 7.967637 3.584284 4.769155 7.963266 9.086241 9.071095 0.000000 11.883821 4.097510 7.508924 6.317031 6.331227 5.144545 2.787224 2.535116 7.588250 7.782488 8.809623 4.192077 5.081573 9.138518 10.026360 10.157970 1.425869 0.000000 11.054917 4.095893 8.230811 6.379890 6.938250 5.022603 3.569154 2.399993 7.341758 7.074813 8.723816 4.695037 5.996352 8.266537 9.711090 9.497980 1.420875 2.464364 0.000000 13.166499 2.789602 8.901823 7.705079 7.733862 6.502035 4.189013 3.794000 8.951701 9.069012 10.195665 5.593703 6.472058 10.397718 11.392102 11.469189 2.450563 1.404887 2.835412 0.000000 12.426014 2.788582 9.526031 7.762764 8.245448 6.411944 4.753745 3.712525 8.748749 8.473165 10.126871 5.987424 7.220644 9.643125 11.120076 10.892310 2.456988 2.847393 1.409055 2.472866 0.000000 13.393269 1.817711 9.798001 8.316732 8.566520 7.019486 4.972401 4.225903 9.443963 9.351274 10.767832 6.335066 7.397269 10.601565 11.866893 11.779662 2.801843 2.429370 2.421810 1.414726 1.409710 0.000000 4.971106 10.177257 4.974326 2.624463 4.098841 2.434638 4.707074 4.481157 2.176396 1.092271 3.451727 3.805178 4.606400 2.179041 3.924662 3.428093 5.800545 7.015321 6.094848 8.243570 7.479076 8.422852 0.000000 4.967631 12.837319 2.138479 2.748274 2.733842 4.108439 6.134799 6.831984 2.185067 3.457602 1.089708 4.730933 4.104176 3.933626 2.175490 3.426946 8.230621 8.920433 9.127561 10.323491 10.509002 11.023715 4.351082 0.000000 9.176127 9.218736 2.781398 3.289353 2.140193 3.366750 2.896466 4.181615 4.628053 5.706514 5.188403 2.282325 1.083360 7.010157 6.599041 7.374049 5.114787 5.126719 6.451255 6.454801 7.558579 7.534931 5.689516 4.760216 0.000000 2.924370 12.447403 6.466945 4.600041 5.977753 4.860413 7.219107 6.967297 3.439977 2.172931 3.937317 6.235949 6.814044 1.093426 3.447465 2.180255 8.236672 9.500344 8.355404 10.687057 9.685226 10.748755 2.517934 5.027024 7.879017 0.000000 2.924316 14.690581 4.640990 4.659470 5.126144 5.868177 8.209223 8.656405 3.433931 3.925966 2.172946 6.827828 6.472428 3.447463 1.093449 2.176031 10.084663 10.970254 10.758088 12.350288 12.166861 12.876739 5.018107 2.505645 7.223999 4.347687 0.000000 11.826044 4.970603 6.869379 6.007302 5.779481 4.988984 2.500381 2.789265 7.363925 7.756327 8.479798 3.829764 4.451978 9.149129 9.769909 10.051487 2.177538 1.093881 3.448156 2.181104 3.941049 3.431962 7.111812 8.462536 4.310237 9.628651 10.652718 0.000000 10.305982 4.974087 8.187185 6.113142 6.888151 4.755152 3.864381 2.560952 6.900329 6.444662 8.312446 4.737491 6.127303 7.540591 9.182834 8.833988 2.166352 3.444825 1.094317 3.929317 2.185885 3.426330 5.407150 8.832950 6.742006 7.523671 10.255317 4.334291 0.000000 14.063439 2.910473 9.401254 8.436160 8.304041 7.306665 4.886277 4.705466 9.740475 9.962062 10.926476 6.275906 6.983645 11.316116 12.172901 12.335016 3.449802 2.179632 3.929026 1.093820 3.455919 2.178992 9.185037 10.967184 6.803959 11.657697 13.095458 2.532231 5.023055 0.000000 12.814104 2.919409 10.414288 8.520365 9.121259 7.157108 5.717468 4.583182 9.401671 8.982897 10.804456 6.878179 8.166375 10.063080 11.712876 11.368728 3.453345 3.940481 2.183522 3.459501 1.093196 2.179115 7.942150 11.264240 8.567255 9.990735 12.780627 5.034203 2.538316 4.351240 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6166448 0.0654775 0.0591937</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= 219 219 219 219 219 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 12561 NPrTT= 64033 LenC2= 9446 LenP2D= 29732.</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= 254 RedAO= T EigKep= 6.33D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.09867932271</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.66030420162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.438375121084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.09664265078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436338449156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.30640126061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209758609831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.48088138102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174480120413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50356804415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022686663130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50728158207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003713537923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50863742583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001355843754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50882596013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188534306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50883820213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012241999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887373793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035535796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887221132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001526606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887451447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002303145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887597616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001461690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887685590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000879741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887687030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887687110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887687131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.50887687130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1806.50887687</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.800980179903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.731209347150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.383879856183e+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">IVT=      215208 IEndB=      215208 NGot=   402653184 MDV=   402519387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519387 LenY=   402454430</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.95110598e-01 -9.68114422e-02 -1.77443597e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040011840 -0.022144792 -0.010142712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044020581 -0.009343215 0.000201090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.072548655 0.067903753 0.020510433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005298176 -0.031589635 -0.012915895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057681502 -0.032085400 -0.009167300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007011191 -0.018283022 -0.007077100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027044608 0.032733387 0.041897019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019522850 -0.032900004 -0.047544441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017629574 0.013234397 0.005578279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013187676 -0.002123890 -0.002727326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003110991 0.013101031 0.009249286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008117085 0.016328374 0.006214123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021135543 -0.016590992 -0.002142507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002181567 -0.004865898 -0.002878278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003995886 0.002937874 0.002066560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019131337 0.011070047 0.005094914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016288198 0.002173211 -0.000767162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004406912 0.004977396 0.009134521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004931434 -0.001285030 -0.004511730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001186335 0.003889522 0.008360236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000658378 -0.003363153 -0.008632019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020551791 0.003892816 -0.001555391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062855 0.002414612 0.001785191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001010724 -0.004779258 -0.003008345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003861888 0.005424851 0.002175609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235707 -0.001048750 -0.000718418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001137845 0.000016585 0.000318687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002102484 0.000211248 -0.000355716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002185271 0.000778940 0.001370272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001796038 -0.000010645 0.001160382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514647 -0.000674363 -0.000972263</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072548655</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018457304</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">-1806.53626840670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53630040439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031997691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53630049128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53630070565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53630101262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53630105155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53630105281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53630105309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53630105314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1806.53630105</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.799971511260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.701855377838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.369840127776e+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">IVT=      215208 IEndB=      215208 NGot=   402653184 MDV=   402519387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519387 LenY=   402454430</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">Fock matrices will be formed incrementally for  20 cycles.</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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="254">-100.720356 -100.715233 -18.788764 -14.184100 -14.143724 -14.068493 -14.063548 -14.061494 -9.994012 -9.990431 -9.989406 -9.984013 -9.972972 -9.960072 -9.941592 -9.940430 -9.939775 -9.938347 -9.938238 -9.938170 -9.936775 -9.936332 -9.199353 -9.194227 -7.025074 -7.020015 -7.011585 -7.010870 -7.006325 -7.005816 -1.080007 -0.996326 -0.964290 -0.848861 -0.830895 -0.819076 -0.810071 -0.788083 -0.768264 -0.734949 -0.711716 -0.711294 -0.688102 -0.655648 -0.622480 -0.598351 -0.583868 -0.571971 -0.558093 -0.539977 -0.517970 -0.494058 -0.480808 -0.468675 -0.457435 -0.450871 -0.446781 -0.437809 -0.429275 -0.418451 -0.412997 -0.408422 -0.405034 -0.402619 -0.384063 -0.369234 -0.367081 -0.361620 -0.354317 -0.345679 -0.341971 -0.333413 -0.324129 -0.302782 -0.300106 -0.284399 -0.280484 -0.278478 -0.259556 -0.257898 -0.241840 -0.240445 -0.229930 -0.209459 -0.201705 -0.142477 -0.098594 -0.067641 -0.067013 -0.043488 -0.042797 -0.028337 -0.024828 -0.002998 0.008605 0.074112 0.076996 0.078972 0.079650 0.090760 0.099322 0.115891 0.119171 0.130074 0.132947 0.134749 0.137719 0.143284 0.151912 0.161252 0.174360 0.183067 0.189759 0.204628 0.214182 0.223795 0.225327 0.237355 0.241777 0.246882 0.252260 0.264104 0.277242 0.284926 0.285523 0.302815 0.308105 0.308722 0.310824 0.314524 0.316870 0.324657 0.326691 0.329596 0.338007 0.338162 0.343787 0.350642 0.357488 0.364557 0.365883 0.370188 0.371835 0.382258 0.385569 0.387093 0.393217 0.394727 0.401245 0.405180 0.409690 0.411543 0.421930 0.432145 0.446137 0.448946 0.458758 0.466950 0.468297 0.491142 0.492995 0.496446 0.508336 0.532202 0.554174 0.555378 0.572614 0.573449 0.585965 0.591062 0.596759 0.605837 0.608020 0.617002 0.623941 0.633052 0.649428 0.651238 0.669317 0.674886 0.682010 0.693488 0.704441 0.726054 0.728111 0.749238 0.762343 0.776156 0.801123 0.813289 0.841960 0.854147 0.863274 0.878322 0.903150 0.925926 0.934815 0.935836 0.953913 0.963502 0.985174 0.994723 1.016812 1.019966 1.030632 1.045756 1.056748 1.088097 1.098884 1.151224 1.166793 1.206040 1.210028 1.272242 1.292894 1.328532 1.358143 1.391700 1.429066 1.436930 1.445144 1.493943 1.521476 1.742591 5.857576 5.863009 5.889735 5.892405 5.895644 5.897563 8.787610 8.793037 22.233126 22.237536 22.328256 22.491235 22.501829 22.541092 22.543639 22.589336 22.594379 22.598972 22.661350 22.668509 22.740545 22.744170 31.317920 31.425384 31.436693 31.515435 31.560256 41.542226 217.689297 217.694829</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">137.016877 137.016887 29.117715 22.047190 22.044682 22.046047 22.045521 22.045729 15.954109 15.956681 15.956441 15.956533 15.953509 15.954770 15.954815 15.954880 15.954714 15.954611 15.954408 15.954887 15.954713 15.954461 21.398107 21.398113 20.479109 20.479050 20.497348 20.497819 20.497506 20.497731 2.174560 2.290027 2.126045 1.748352 1.873179 2.087731 2.376642 2.257827 2.279006 2.127563 1.624908 1.634717 2.081356 2.043250 1.767788 1.826481 1.521516 1.679129 1.773504 1.639262 1.497077 1.705760 1.402211 1.549807 1.615248 1.753887 1.817193 1.567423 1.694900 1.398295 1.634064 1.209578 1.279460 1.337520 1.375653 1.188852 1.929510 1.937955 1.461953 1.702034 1.445274 1.605943 1.532505 2.107123 1.838662 2.387205 2.391481 1.862836 1.146323 1.150210 2.383492 1.758398 1.799450 2.064222 2.026444 1.916587 2.126681 1.401478 1.405604 1.887126 1.791158 2.686699 2.683367 3.357295 2.036118 2.355153 1.914046 2.343232 1.855762 1.472157 1.463293 1.800712 1.865124 1.350115 1.363671 1.357557 1.402912 1.505678 1.575493 1.657284 1.666452 1.431339 0.920728 1.265317 1.449527 1.968713 2.558944 1.763644 2.191529 1.303081 1.282997 1.312285 1.897141 1.353250 1.508369 1.187127 1.358455 1.321205 1.770897 1.426192 1.462911 1.567739 1.955849 1.852077 1.421573 1.684952 1.755114 2.514030 1.926343 1.531112 1.522436 2.037754 2.143276 2.067110 1.507703 1.949184 2.076602 1.474680 2.372357 2.632476 2.412031 2.020872 2.192204 1.859921 2.431861 2.401177 1.590952 1.501320 2.950712 2.584399 1.955700 2.628450 2.694809 1.926733 2.394797 1.994420 2.074218 2.094978 2.575261 3.253920 2.849462 2.231541 2.206813 2.976111 3.054745 2.095365 2.252269 2.382023 2.293110 3.162126 3.022554 2.546647 2.658713 2.382746 2.631922 2.437764 2.589097 2.766242 2.568421 2.539097 2.586241 2.709845 2.800850 2.694949 2.817876 2.846021 2.891987 2.950985 2.936014 2.923321 2.881528 2.984426 2.775927 2.991191 2.943127 2.898531 2.828178 3.465746 3.543759 2.677564 2.850861 2.696690 2.742126 2.810845 2.769073 3.462501 2.974620 3.817212 3.423232 3.116862 3.577938 4.155207 4.126086 5.223193 16.518542 16.518706 16.514810 16.578803 16.513948 16.579576 34.859663 34.860178 57.409767 57.410800 57.411595 57.408910 57.408809 57.406828 57.407180 57.393886 57.393302 57.393969 57.396542 57.396487 57.382166 57.382660 80.075608 80.085252 80.088350 80.055114 80.041442 105.842174 561.917126 561.918148</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.799971511259D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4628.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T17:22:29.000+02:00</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="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl O N N N N N C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.003801 0.013738 -0.258627 -0.184836 0.052242 -0.030667 -0.078454 -0.039755 0.483294 -0.358502 -0.345780 0.026607 -0.289644 -0.173008 -0.190337 -0.170573 0.155240 -0.273178 -0.314000 -0.176943 -0.176841 -0.159880 0.288727 0.305633 0.303745 0.259102 0.259609 0.279047 0.267692 0.260565 0.261983</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">16  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">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">22  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">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">0.74384 1.22402 0.97464 1.01032 1.08950 0.92744 1.78827 1.79887 1.80032 0.22835 0.22775 0.22778 0.74008 0.87251 0.88933 0.67977 0.89132 0.92588 0.74384 1.22401 0.97468 1.01028 1.09023 0.92752 1.78227 1.80270 1.80245 0.22879 0.22739 0.22761 0.66386 0.92186 0.91656 0.56427 0.95978 0.96572 1.13272 0.85888 0.98349 0.94411 1.04058 1.11379 1.14698 0.29210 0.37079 0.40193 1.15941 0.83070 0.84510 0.76019 0.97411 0.96979 1.05031 0.05795 0.21419 0.29770 1.15954 0.83070 0.87806 0.61887 1.00245 0.94837 1.00619 0.06639 0.18704 0.25969 1.16000 0.82995 0.90939 0.83510 0.80396 1.04135 0.99077 -0.06045 0.25071 0.26437 1.15990 0.83005 0.90302 0.80963 0.98762 0.96932 0.90409 0.15289 0.15499 0.21466 1.16000 0.82993 0.90803 0.86302 1.00458 0.94854 0.87254 0.14017 0.13856 0.19936 1.17435 0.81415 0.76784 0.28249 0.83609 0.88431 0.86889 -0.11522 -0.01987 0.06619 1.17436 0.81410 0.75491 0.55275 0.96230 0.84569 0.81275 0.13468 0.13274 0.16974 1.17436 0.81409 0.75443 0.54945 0.88750 0.89489 0.83932 0.01573 0.20120 0.21348 1.17432 0.81427 0.78509 0.27414 0.87073 0.86751 0.86079 0.03201 0.12431 0.17049 1.17423 0.81431 0.76104 0.46857 0.79022 0.93956 0.90338 0.02803 0.17427 0.19458 1.17438 0.81409 0.75368 0.53045 0.89541 0.88369 0.83829 -0.09803 0.18317 0.20025 1.17438 0.81409 0.75364 0.53316 0.94957 0.84946 0.81777 0.13001 0.04314 0.11605 1.17451 0.81399 0.75239 0.65110 0.81470 0.86713 0.85045 -0.03243 0.08259 0.14789 1.17440 0.81405 0.77202 0.34881 0.84436 0.88941 0.84748 0.01740 0.01711 0.11639 1.17439 0.81408 0.75756 0.53699 0.91363 0.88161 0.81272 -0.00910 0.18114 0.19763 1.17443 0.81404 0.76031 0.55028 0.93120 0.86575 0.80189 0.06277 0.16312 0.19235 1.17439 0.81409 0.75447 0.52777 0.93223 0.86488 0.81837 0.04269 0.09045 0.15878 1.17438 0.81412 0.75454 0.51781 0.91080 0.88057 0.82804 -0.02571 0.14509 0.18408 1.17454 0.81397 0.75667 0.64546 0.75967 0.90322 0.85835 -0.03955 0.08073 0.16106 0.50773 0.19811 0.50356 0.18329 0.50165 0.19270 0.51027 0.22934 0.51025 0.22885 0.50818 0.20934 0.50981 0.22475 0.51038 0.22991 0.51048 0.22677</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl O N N N N N C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.039977 -0.033822 -0.285381 -0.159449 0.042705 -0.025154 -0.086174 -0.064723 0.440780 -0.354023 -0.344439 0.026361 -0.248189 -0.175378 -0.181283 -0.122323 0.158566 -0.260637 -0.316150 -0.178120 -0.183726 -0.114106 0.294158 0.313152 0.305654 0.260394 0.260899 0.282479 0.265442 0.259713 0.262752</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">5.65773672e-01 -5.25819308e-02 -3.13498642e-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">1.4381 -0.1336 -0.0797</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4464</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.7678 -136.9149 -139.7628</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9113 1.0919 5.3615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6193 5.2336 2.3857 1.9113 1.0919 5.3615</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.4612 48.3177 32.5273 33.2008 60.9667 42.8387 12.7197 11.6152 -3.4506 29.2848</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19787.7417 -1439.2313 -881.4576 -251.2105 -324.9988 -93.5990 -449.4142 -194.5330 -474.1419 -3389.9320 -3341.6266 -360.6654 -75.8455 -37.2801 -16.1658</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">-1806.5363011</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.935E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.859E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.6647794,3.8910557,1.7737236,1.4210398,0.8117718,3.9861182</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H9Cl2N5O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5657737 -0.0525819 -0.0313499</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="-7.04314823"
                        y3="-1.97860544"
                        z3="-1.52652984">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001317 0.000000461 -0.000005297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006286 0.000000953 -0.000001153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000029220 -0.000025947 -0.000018602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000094931 0.000152300 0.000115291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066962 -0.000141518 -0.000045756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017521 0.000027534 0.000010964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000089026 -0.000016899 -0.000025939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007433 0.000069242 0.000014596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000102026 -0.000057798 -0.000065296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000040658 0.000014792 0.000012659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024295 0.000020219 0.000015008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000082845 -0.000080432 -0.000003023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015375 0.000069741 0.000021475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009834 0.000010189 0.000004224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011478 0.000011886 0.000009982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032161 -0.000019151 -0.000020603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015347 -0.000021598 0.000014826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008200 -0.000001053 -0.000000119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000027855 -0.000015952 -0.000013979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012180 0.000003038 0.000003636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000031876 0.000005126 -0.000006418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000036978 0.000002686 0.000001692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006212 0.000003117 -0.000004618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000357 -0.000007312 0.000005335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000031925 -0.000014902 -0.000004645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002528 0.000000032 -0.000011371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005044 0.000000490 0.000000893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002542 0.000000685 0.000006996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005783 0.000006720 -0.000004550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000947 0.000003814 0.000003906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001338 -0.000000464 -0.000010113</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="8.02320803"
                        y3="-0.84120935"
                        z3="-0.49405951"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.81748057"
                        y3="2.47559296"
                        z3="1.82417657"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.95986047"
                        y3="0.61532381"
                        z3="0.46289935"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.82219519"
                        y3="1.79769348"
                        z3="1.33443721"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.74034968"
                        y3="0.11893828"
                        z3="0.10679698"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.57728363"
                        y3="0.84089314"
                        z3="0.66144538"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.0348409"
                        y3="-0.15532458"
                        z3="-0.05999371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.18781178"
                        y3="0.03965133"
                        z3="0.01973973"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09839409"
                        y3="-1.07815076"
                        z3="-0.85395157"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.45156201"
                        y3="0.54414587"
                        z3="0.42473853"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.17740237"
                        y3="0.94268685"
                        z3="0.72202937"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.46834052"
                        y3="1.96376843"
                        z3="1.46914857"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.27320257"
                        y3="-1.6916103"
                        z3="-1.32382446"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.62454584"
                        y3="-0.07848352"
                        z3="-0.05236435"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.52450883"
                        y3="-1.18359919"
                        z3="-0.91704102"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.46019503"
                        y3="-0.23515862"
                        z3="-0.10443605"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3564013"
                        y3="0.65942524"
                        z3="0.55103087"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.97252638"
                        y3="-1.31160424"
                        z3="-0.87752476"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.74386018"
                        y3="0.4741109"
                        z3="0.43135194"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.36274336"
                        y3="-1.50435464"
                        z3="-1.00234581"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.22702508"
                        y3="-0.60606575"
                        z3="-0.34403144"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.11467175"
                        y3="-1.44921866"
                        z3="-1.15001842"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.51649944"
                        y3="1.40185707"
                        z3="1.09375213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.06249812"
                        y3="2.77017854"
                        z3="2.06803402"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21423747"
                        y3="-2.55175996"
                        z3="-1.99631658"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.60391075"
                        y3="0.30040825"
                        z3="0.25245617"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.94550915"
                        y3="1.48306863"
                        z3="1.14209311"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.26163661"
                        y3="-1.98252434"
                        z3="-1.36949216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.44652721"
                        y3="1.15008036"
                        z3="0.92710084"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.76595706"
                        y3="-2.32995379"
                        z3="-1.5946991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.0886999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9Cl2N5O/c15-10-1-5-12(6-2-10)17-18-14-9-20(22)21(19-14)13-7-3-11(16)4-8-13/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,15,18,19,10,11,13,22,16,17,9,12,2,1,8,7,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:31ClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;;s7;s4;s9;s9;s6s7;s5s12;s10;s11;s1s14s15;s8;s17;s17;s18;s19;s2s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284582</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H9Cl2N5O)]</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="-7.04315"
                        y3="-1.97861"
                        z3="-1.52653"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="8.02321"
                        y3="-0.84121"
                        z3="-0.49406"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.81748"
                        y3="2.47559"
                        z3="1.82418"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.95986"
                        y3="0.61532"
                        z3="0.4629"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.8222"
                        y3="1.79769"
                        z3="1.33444"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.74035"
                        y3="0.11894"
                        z3="0.1068"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.57728"
                        y3="0.84089"
                        z3="0.66145"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.03484"
                        y3="-0.15533"
                        z3="-0.05999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.18781"
                        y3="0.03965"
                        z3="0.01974"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09839"
                        y3="-1.07815"
                        z3="-0.85395"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.45156"
                        y3="0.54415"
                        z3="0.42474"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.1774"
                        y3="0.94269"
                        z3="0.72203"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.46834"
                        y3="1.96377"
                        z3="1.46915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.2732"
                        y3="-1.69161"
                        z3="-1.32382"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.62455"
                        y3="-0.07848"
                        z3="-0.05236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.52451"
                        y3="-1.1836"
                        z3="-0.91704"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4602"
                        y3="-0.23516"
                        z3="-0.10444"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3564"
                        y3="0.65943"
                        z3="0.55103"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.97253"
                        y3="-1.3116"
                        z3="-0.87753"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.74386"
                        y3="0.47411"
                        z3="0.43135"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.36274"
                        y3="-1.50436"
                        z3="-1.00235"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.22703"
                        y3="-0.60607"
                        z3="-0.34403"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.11467"
                        y3="-1.44922"
                        z3="-1.15002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.5165"
                        y3="1.40186"
                        z3="1.09375"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0625"
                        y3="2.77018"
                        z3="2.06803"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.21424"
                        y3="-2.55176"
                        z3="-1.99632"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.60391"
                        y3="0.30041"
                        z3="0.25246"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.94551"
                        y3="1.48307"
                        z3="1.14209"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.26164"
                        y3="-1.98252"
                        z3="-1.36949"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.44653"
                        y3="1.15008"
                        z3="0.9271"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.76596"
                        y3="-2.32995"
                        z3="-1.5947"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C14H9Cl2N5O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.0886999999998</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/C14H9Cl2N5O/c15-10-1-5-12(6-2-10)17-18-14-9-20(22)21(19-14)13-7-3-11(16)4-8-13/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,15,18,19,10,11,13,22,16,17,9,12,2,1,8,7,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:31ClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;;s7;s4;s9;s9;s6s7;s5s12;s10;s11;s1s14s15;s8;s17;s17;s18;s19;s2s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/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-14067.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=000284582-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284582</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000185 0.000048 0.092906 0.030769</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.793956e-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">1725.5074432001</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-7.043148"
                                 y3="-1.978605"
                                 z3="-1.52653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.023208"
                                 y3="-0.841209"
                                 z3="-0.49406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.817481"
                                 y3="2.475593"
                                 z3="1.824177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.95986"
                                 y3="0.615324"
                                 z3="0.462899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.822195"
                                 y3="1.797693"
                                 z3="1.334437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.74035"
                                 y3="0.118938"
                                 z3="0.106797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.577284"
                                 y3="0.840893"
                                 z3="0.661445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.034841"
                                 y3="-0.155325"
                                 z3="-0.059994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.187812"
                                 y3="0.039651"
                                 z3="0.01974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.098394"
                                 y3="-1.078151"
                                 z3="-0.853952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.451562"
                                 y3="0.544146"
                                 z3="0.424739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.177402"
                                 y3="0.942687"
                                 z3="0.722029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.468341"
                                 y3="1.963768"
                                 z3="1.469149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.273203"
                                 y3="-1.69161"
                                 z3="-1.323824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.624546"
                                 y3="-0.078484"
                                 z3="-0.052364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.524509"
                                 y3="-1.183599"
                                 z3="-0.917041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.460195"
                                 y3="-0.235159"
                                 z3="-0.104436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.356401"
                                 y3="0.659425"
                                 z3="0.551031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.972526"
                                 y3="-1.311604"
                                 z3="-0.877525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.74386"
                                 y3="0.474111"
                                 z3="0.431352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.362743"
                                 y3="-1.504355"
                                 z3="-1.002346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.227025"
                                 y3="-0.606066"
                                 z3="-0.344031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.114672"
                                 y3="-1.449219"
                                 z3="-1.150018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.516499"
                                 y3="1.401857"
                                 z3="1.093752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.062498"
                                 y3="2.770179"
                                 z3="2.068034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.214237"
                                 y3="-2.55176"
                                 z3="-1.996317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.603911"
                                 y3="0.300408"
                                 z3="0.252456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.945509"
                                 y3="1.483069"
                                 z3="1.142093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.261637"
                                 y3="-1.982524"
                                 z3="-1.369492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.446527"
                                 y3="1.15008"
                                 z3="0.927101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.765957"
                                 y3="-2.329954"
                                 z3="-1.594699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H9Cl2N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.0886999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9Cl2N5O/c15-10-1-5-12(6-2-10)17-18-14-9-20(22)21(19-14)13-7-3-11(16)4-8-13/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,15,18,19,10,11,13,22,16,17,9,12,2,1,8,7,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:31ClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;;s7;s4;s9;s9;s6s7;s5s12;s10;s11;s1s14s15;s8;s17;s17;s18;s19;s2s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 15.144463 0.000000 6.994525 11.571341 0.000000 6.043684 10.134047 2.459511 0.000000 7.050100 10.355634 1.299995 1.475306 0.000000 6.840519 8.836451 3.580180 1.363969 2.344292 0.000000 9.329987 6.761257 4.830957 3.549886 3.595114 2.490036 0.000000 9.374698 6.043127 5.832397 4.101823 4.542625 2.793694 1.312358 0.000000 4.618217 11.257303 3.054006 1.426764 2.585353 2.450293 4.874414 5.226899 0.000000 4.101739 11.129946 4.458742 2.428624 3.832520 2.813616 5.276469 5.275612 1.421554 0.000000 4.109506 12.585042 2.891217 2.493010 3.051639 3.748998 6.040784 6.541991 1.419719 2.469405 0.000000 8.107176 8.137434 3.540319 2.177660 2.259307 1.378166 1.404885 2.295053 3.554342 4.159128 4.655591 0.000000 8.230704 9.155790 2.430323 2.248437 1.370638 2.309413 2.469376 3.618667 3.632979 4.644055 4.355705 1.420485 0.000000 2.792141 12.353680 5.421680 3.723692 5.024841 4.219693 6.677055 6.614292 2.445507 1.406161 2.843921 5.561737 5.969880 0.000000 2.792142 13.676185 4.233713 3.765208 4.461068 4.890775 7.295282 7.659776 2.440661 2.832547 1.411094 5.941807 5.750847 2.458641 0.000000 1.819279 13.558642 5.313376 4.224581 5.259694 5.062907 7.551533 7.676956 2.798938 2.429225 2.436533 6.302335 6.415969 1.410431 1.406753 0.000000 10.741609 4.619544 7.104713 5.515631 5.840076 4.220732 2.299960 1.428280 6.654843 6.654885 7.967637 3.584285 4.769156 7.963266 9.086241 9.071095 0.000000 11.883820 4.097510 7.508925 6.317030 6.331226 5.144545 2.787223 2.535115 7.588250 7.782488 8.809623 4.192077 5.081573 9.138518 10.026360 10.157970 1.425869 0.000000 11.054916 4.095893 8.230811 6.379890 6.938249 5.022603 3.569153 2.399992 7.341758 7.074812 8.723816 4.695036 5.996352 8.266537 9.711090 9.497980 1.420874 2.464364 0.000000 13.166499 2.789602 8.901823 7.705079 7.733862 6.502035 4.189013 3.794000 8.951701 9.069012 10.195665 5.593703 6.472059 10.397718 11.392102 11.469189 2.450563 1.404887 2.835412 0.000000 12.426014 2.788582 9.526032 7.762763 8.245448 6.411944 4.753745 3.712525 8.748749 8.473164 10.126871 5.987424 7.220644 9.643125 11.120076 10.892310 2.456988 2.847393 1.409055 2.472866 0.000000 13.393269 1.817711 9.798002 8.316731 8.566519 7.019487 4.972400 4.225902 9.443963 9.351274 10.767832 6.335066 7.397269 10.601565 11.866893 11.779662 2.801843 2.429370 2.421810 1.414726 1.409711 0.000000 4.971105 10.177257 4.974327 2.624463 4.098841 2.434638 4.707074 4.481157 2.176395 1.092271 3.451727 3.805178 4.606400 2.179041 3.924662 3.428093 5.800545 7.015321 6.094848 8.243570 7.479076 8.422852 0.000000 4.967631 12.837318 2.138479 2.748274 2.733842 4.108438 6.134799 6.831984 2.185067 3.457602 1.089708 4.730932 4.104175 3.933625 2.175491 3.426945 8.230621 8.920432 9.127560 10.323490 10.509002 11.023715 4.351082 0.000000 9.176127 9.218736 2.781399 3.289353 2.140193 3.366751 2.896467 4.181615 4.628053 5.706515 5.188403 2.282325 1.083361 7.010157 6.599041 7.374049 5.114787 5.126719 6.451255 6.454800 7.558579 7.534931 5.689516 4.760216 0.000000 2.924371 12.447402 6.466945 4.600041 5.977753 4.860412 7.219107 6.967297 3.439977 2.172930 3.937318 6.235949 6.814043 1.093427 3.447466 2.180255 8.236672 9.500344 8.355404 10.687056 9.685225 10.748755 2.517934 5.027025 7.879018 0.000000 2.924315 14.690582 4.640990 4.659471 5.126144 5.868177 8.209223 8.656405 3.433931 3.925967 2.172946 6.827827 6.472428 3.447462 1.093449 2.176030 10.084663 10.970254 10.758088 12.350288 12.166861 12.876739 5.018107 2.505645 7.224000 4.347687 0.000000 11.826044 4.970603 6.869380 6.007301 5.779480 4.988984 2.500380 2.789265 7.363926 7.756327 8.479798 3.829765 4.451978 9.149129 9.769909 10.051487 2.177538 1.093881 3.448157 2.181104 3.941050 3.431962 7.111813 8.462536 4.310237 9.628651 10.652718 0.000000 10.305982 4.974087 8.187185 6.113142 6.888151 4.755152 3.864380 2.560951 6.900330 6.444662 8.312446 4.737491 6.127303 7.540592 9.182834 8.833989 2.166351 3.444824 1.094316 3.929316 2.185884 3.426329 5.407151 8.832950 6.742006 7.523671 10.255317 4.334291 0.000000 14.063439 2.910473 9.401254 8.436160 8.304041 7.306665 4.886276 4.705466 9.740475 9.962062 10.926476 6.275906 6.983645 11.316116 12.172901 12.335016 3.449802 2.179632 3.929026 1.093820 3.455919 2.178992 9.185037 10.967183 6.803959 11.657696 13.095458 2.532231 5.023054 0.000000 12.814104 2.919409 10.414288 8.520365 9.121259 7.157108 5.717468 4.583182 9.401671 8.982897 10.804456 6.878180 8.166375 10.063081 11.712876 11.368728 3.453345 3.940481 2.183522 3.459502 1.093196 2.179115 7.942150 11.264239 8.567255 9.990734 12.780627 5.034204 2.538315 4.351240 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H9Cl2N5O</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="-7.137457"
                                 y3="-2.137976"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.965529"
                                 y3="-1.017909"
                                 z3="0.005198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.762248"
                                 y3="3.319211"
                                 z3="-0.006039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.967256"
                                 y3="0.991741"
                                 z3="0.001763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.789916"
                                 y3="2.456335"
                                 z3="-0.004725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.764696"
                                 y3="0.34811"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.576777"
                                 y3="1.195298"
                                 z3="-0.007528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.000977"
                                 y3="-0.046568"
                                 z3="0.002734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.214494"
                                 y3="0.298884"
                                 z3="0.001042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.163865"
                                 y3="-1.121313"
                                 z3="-0.034887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.459977"
                                 y3="0.979351"
                                 z3="0.037665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.180549"
                                 y3="1.351014"
                                 z3="-0.006029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.430747"
                                 y3="2.633235"
                                 z3="-0.008675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.359225"
                                 y3="-1.861855"
                                 z3="-0.035043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.653832"
                                 y3="0.227091"
                                 z3="0.037153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.59217"
                                 y3="-1.177839"
                                 z3="0.000796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.423403"
                                 y3="-0.17573"
                                 z3="0.000857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.349205"
                                 y3="0.908588"
                                 z3="-0.014879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.899837"
                                 y3="-1.51425"
                                 z3="0.016949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.730267"
                                 y3="0.65096"
                                 z3="-0.013912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.283414"
                                 y3="-1.780986"
                                 z3="0.018195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.177433"
                                 y3="-0.691132"
                                 z3="0.002846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.193558"
                                 y3="-1.622197"
                                 z3="-0.060887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.495185"
                                 y3="2.06817"
                                 z3="0.064084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.002133"
                                 y3="3.626346"
                                 z3="-0.01253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.330107"
                                 y3="-2.954543"
                                 z3="-0.062744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.61945"
                                 y3="0.739351"
                                 z3="0.065475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.965776"
                                 y3="1.932991"
                                 z3="-0.027386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.166758"
                                 y3="-2.326643"
                                 z3="0.028821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.455298"
                                 y3="1.469882"
                                 z3="-0.025677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.659106"
                                 y3="-2.807519"
                                 z3="0.030905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H9Cl2N5O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.0886999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9Cl2N5O/c15-10-1-5-12(6-2-10)17-18-14-9-20(22)21(19-14)13-7-3-11(16)4-8-13/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,15,18,19,10,11,13,22,16,17,9,12,2,1,8,7,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:31ClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;;s7;s4;s9;s9;s6s7;s5s12;s10;s11;s1s14s15;s8;s17;s17;s18;s19;s2s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6166449 0.0654775 0.0591937</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= 12561 NPrTT= 64033 LenC2= 9446 LenP2D= 29732.</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= 254 RedAO= T EigKep= 6.33D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.11635175889</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.20984819028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.906503568610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1805.85887593480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.649027744522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1802.96846969812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.890406236685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.29795823060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.329488532488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.41049298728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112534756681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.51527530390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104782316615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53171448984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016439185938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53527768154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003563191702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53611763825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000839956710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53622398331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106345060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53623065547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006672160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625232821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021672738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625381686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001488652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625226408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001552778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625461968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002355601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625471064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625471399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625471432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625471429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625471434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1806.53625471432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1806.53625471</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.799971525654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.701855057025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.369839833456e+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">IVT=      215620 IEndB=      215620 NGot=   402653184 MDV=   402518975</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518975 LenY=   402454018</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652616 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 640000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.50D-14 1.04D-09 XBig12= 2.52D+03 3.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.50D-14 1.04D-09 XBig12= 4.88D+02 3.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.50D-14 1.04D-09 XBig12= 2.25D+00 1.91D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.50D-14 1.04D-09 XBig12= 4.12D-03 9.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.50D-14 1.04D-09 XBig12= 8.86D-07 7.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 1.50D-14 1.04D-09 XBig12= 1.30D-10 1.13D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.50D-14 1.04D-09 XBig12= 1.77D-14 1.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 492 with 96 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 299.78 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">591.397 -15.045 232.900 -0.540 0.189 75.047</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1082.813 -88.857 568.229 -1.576 0.493 111.344</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">PT2692.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T17:33:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-100.72038 -100.71523 -18.78876 -14.18409 -14.14372 -14.06849 -14.06355 -14.06149 -9.99401 -9.99043 -9.98941 -9.98401 -9.97297 -9.96007 -9.94159 -9.94043 -9.93978 -9.93835 -9.93824 -9.93818 -9.93677 -9.93634 -9.19937 -9.19423 -7.02509 -7.02002 -7.01160 -7.01089 -7.00632 -7.00582 -1.08001 -0.99633 -0.96429 -0.84886 -0.83089 -0.81908 -0.81007 -0.78808 -0.76826 -0.73495 -0.71172 -0.71130 -0.68810 -0.65565 -0.62248 -0.59835 -0.58387 -0.57197 -0.55810 -0.53998 -0.51797 -0.49405 -0.48081 -0.46868 -0.45743 -0.45087 -0.44678 -0.43781 -0.42928 -0.41845 -0.41300 -0.40843 -0.40504 -0.40262 -0.38407 -0.36923 -0.36708 -0.36162 -0.35432 -0.34568 -0.34197 -0.33341 -0.32413 -0.30278 -0.30011 -0.28440 -0.28048 -0.27848 -0.25956 -0.25790 -0.24184 -0.24045 -0.22993 -0.20946 -0.20170</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.14248 -0.09860 -0.06764 -0.06702 -0.04349 -0.04280 -0.02834 -0.02483 -0.00300 0.00860 0.07414 0.07700 0.07896 0.07965 0.09077 0.09932 0.11590 0.11917 0.13007 0.13295 0.13474 0.13771 0.14329 0.15192 0.16125 0.17434 0.18308 0.18975 0.20462 0.21419 0.22380 0.22532 0.23738 0.24178 0.24687 0.25225 0.26412 0.27724 0.28493 0.28552 0.30285 0.30809 0.30870 0.31082 0.31454 0.31688 0.32466 0.32671 0.32959 0.33802 0.33815 0.34380 0.35066 0.35748 0.36456 0.36588 0.37019 0.37182 0.38224 0.38555 0.38716 0.39321 0.39471 0.40125 0.40521 0.40972 0.41154 0.42192 0.43214 0.44613 0.44895 0.45876 0.46696 0.46830 0.49115 0.49299 0.49644 0.50833 0.53221 0.55417 0.55538 0.57262 0.57345 0.58596 0.59106 0.59675 0.60581 0.60800 0.61699 0.62394 0.63304 0.64942 0.65122 0.66931 0.67484 0.68201 0.69350 0.70443 0.72604 0.72811 0.74922 0.76232 0.77610 0.80111 0.81329 0.84195 0.85414 0.86327 0.87833 0.90314 0.92593 0.93481 0.93582 0.95391 0.96350 0.98517 0.99470 1.01679 1.01994 1.03063 1.04575 1.05670 1.08810 1.09886 1.15123 1.16679 1.20603 1.21002 1.27224 1.29290 1.32857 1.35815 1.39172 1.42907 1.43694 1.44513 1.49395 1.52151 1.74260 5.85753 5.86296 5.88970 5.89240 5.89563 5.89755 8.78759 8.79302 22.23312 22.23754 22.32825 22.49124 22.50183 22.54109 22.54364 22.58933 22.59438 22.59897 22.66135 22.66851 22.74055 22.74417 31.31793 31.42539 31.43670 31.51544 31.56026 41.54223 217.68928 217.69482</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl O N N N N N C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.039998 -0.033871 -0.285447 -0.159473 0.042779 -0.025183 -0.086221 -0.064708 0.440810 -0.354006 -0.344528 0.026439 -0.248171 -0.175410 -0.181293 -0.122270 0.158564 -0.260651 -0.316122 -0.178137 -0.183771 -0.114018 0.294152 0.313162 0.305672 0.260415 0.260902 0.282467 0.265438 0.259710 0.262768</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl O N N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.039998 -0.033871 -0.285447 -0.159473 0.042779 -0.025183 -0.086221 -0.064708 0.440810 -0.059854 -0.031367 0.026439 0.057501 0.085005 0.079609 -0.122270 0.158564 0.021816 -0.050684 0.081572 0.078997 -0.114018</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">5.63643278e-01 -7.61931650e-02 7.46057786e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.91397438e+02 -1.50448616e+01 2.32899701e+02 -5.39827146e-01 1.88625061e-01 7.50474410e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.0654 -4.9408 -0.0019 -0.0002 0.0016 1.3049 16.4607 19.4873 28.8554</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87</array>
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                        y3="0.039651"
                        z3="0.01974"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.098394"
                        y3="-1.078151"
                        z3="-0.853952"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.451562"
                        y3="0.544146"
                        z3="0.424739"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.177402"
                        y3="0.942687"
                        z3="0.722029"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.468341"
                        y3="1.963768"
                        z3="1.469149"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.273203"
                        y3="-1.69161"
                        z3="-1.323824"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.624546"
                        y3="-0.078484"
                        z3="-0.052364"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.524509"
                        y3="-1.183599"
                        z3="-0.917041"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.460195"
                        y3="-0.235159"
                        z3="-0.104436"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.356401"
                        y3="0.659425"
                        z3="0.551031"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.972526"
                        y3="-1.311604"
                        z3="-0.877525"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.74386"
                        y3="0.474111"
                        z3="0.431352"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.362743"
                        y3="-1.504355"
                        z3="-1.002346"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.227025"
                        y3="-0.606066"
                        z3="-0.344031"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.114672"
                        y3="-1.449219"
                        z3="-1.150018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.516499"
                        y3="1.401857"
                        z3="1.093752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.062498"
                        y3="2.770179"
                        z3="2.068034"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.214237"
                        y3="-2.55176"
                        z3="-1.996317"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.603911"
                        y3="0.300408"
                        z3="0.252456"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.945509"
                        y3="1.483069"
                        z3="1.142093"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.261637"
                        y3="-1.982524"
                        z3="-1.369492"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.446527"
                        y3="1.15008"
                        z3="0.927101"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.765957"
                        y3="-2.329954"
                        z3="-1.594699"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.0886999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9Cl2N5O/c15-10-1-5-12(6-2-10)17-18-14-9-20(22)21(19-14)13-7-3-11(16)4-8-13/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,14,15,18,19,10,11,13,22,16,17,9,12,2,1,8,7,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:31ClClO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;;s7;s4;s9;s9;s6s7;s5s12;s10;s11;s1s14s15;s8;s17;s17;s18;s19;s2s20s21;s10;s11;s13;s14;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
