<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131786</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.8266"
                        y3="-4.3230"
                        z3="0.0089"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.3528"
                        y3="2.3247"
                        z3="0.1620"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.9898"
                        y3="-0.5288"
                        z3="-0.1881"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.1630"
                        y3="-0.8517"
                        z3="1.1812"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.3040"
                        y3="-0.3201"
                        z3="0.0704"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.9273"
                        y3="1.3776"
                        z3="-0.1543"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.5218"
                        y3="-0.6606"
                        z3="-0.9422"/>
                  <atom elementType="C" id="a8" x3="0.5792" y3="1.1845" z3="0.0067"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9834"
                        y3="0.1822"
                        z3="0.0444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3509"
                        y3="-0.0947"
                        z3="-0.4926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9550"
                        y3="-0.6131"
                        z3="-0.4766"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4456"
                        y3="0.2483"
                        z3="-0.7243"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5946"
                        y3="-1.6398"
                        z3="-0.4502"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.3822"
                        y3="0.4850"
                        z3="0.6051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.4292"
                        y3="1.9943"
                        z3="0.5302"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.7229"
                        y3="1.4625"
                        z3="0.5383"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8829"
                        y3="0.1148"
                        z3="-1.0391"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.6646"
                        y3="2.5650"
                        z3="0.2146"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4611"
                        y3="-2.6961"
                        z3="0.6355"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0175"
                        y3="1.3372"
                        z3="-0.4822"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.6602"
                        y3="-0.4790"
                        z3="0.1272"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.8442"
                        y3="-1.0691"
                        z3="0.8252"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0900"
                        y3="-1.6176"
                        z3="-0.8546"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0258"
                        y3="-1.8880"
                        z3="-1.3529"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.6365"
                        y3="-1.6536"
                        z3="-0.8008"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.0986"
                        y3="1.0673"
                        z3="1.4884"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.1584"
                        y3="-0.1904"
                        z3="0.9930"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2360"
                        y3="2.9914"
                        z3="0.9085"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4920"
                        y3="2.1200"
                        z3="0.9294"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3284"
                        y3="1.0776"
                        z3="-1.3091"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0001"
                        y3="-0.5622"
                        z3="-1.8933"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0541"
                        y3="3.2086"
                        z3="0.8506"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.9356"
                        y3="3.0965"
                        z3="-0.7010"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.5586"
                        y3="2.2696"
                        z3="0.7695"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.4471"
                        y3="-2.7269"
                        z3="1.0451"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.1493"
                        y3="-2.5012"
                        z3="1.4642"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.2931"
                        y3="2.0243"
                        z3="-0.9296"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.4268"
                        y3="0.7157"
                        z3="-1.2851"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.7914"
                        y3="-0.4570"
                        z3="1.7306"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.5667"
                        y3="-2.1052"
                        z3="1.0416"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.8705"
                        y3="-1.0519"
                        z3="0.4493"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 Cl 2 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.08539999999977</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/C15H19Cl2N3O2/c1-19-13-4-3-11(20(7-5-16)8-6-17)9-12(13)18-14(19)10-15(21)22-2/h3-4,9H,5-8,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,16,15,19,20,13,14,11,17,9,10,8,12,21,1,2,7,6,5,4,3/E:(5,6)(7,8)(16,17)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:41ClClOO1NNN2C3C3C3C3C3CCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s7s8;s9s10;s6s7;s5;s5;s8;s9s15;s12;s6;s1s13;s2s14;s3s4s17;s3;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;/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-16609.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=000131786.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131786</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="41">3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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="42">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 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 20 21 22 21 9 13 14 8 12 18 10 12 10 15 11 16 11 23 17 19 24 25 20 26 27 16 28 29 21 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7813 1.7813 1.3674 1.4313 1.2235 1.4131 1.4481 1.448 1.3713 1.3671 1.4456 1.376 1.3141 1.392 1.3952 1.4006 1.3968 1.4051 1.0817 1.4774 1.5206 1.0954 1.0994 1.5205 1.0953 1.0996 1.3988 1.0838 1.0848 1.5222 1.0947 1.0962 1.0915 1.0928 1.0929 1.094 1.0947 1.0941 1.0947 1.0942 1.0942 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">21 9 9 13 8 8 12 10 6 6 10 5 5 11 7 7 8 9 9 10 6 6 7 5 5 5 19 19 24 5 5 5 20 20 26 8 8 16 9 9 15 12 12 12 21 21 30 6 6 6 32 32 33 1 1 1 13 13 35 2 2 2 14 14 37 3 3 4 3 3 3 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">22 13 14 14 12 18 18 12 10 15 15 11 16 16 8 11 11 10 23 23 7 17 17 19 24 25 24 25 25 20 26 27 26 27 27 16 28 28 15 29 29 21 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 4 17 17 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">115.5272 120.3209 120.333 119.343 107.7786 125.9519 126.2695 105.0442 104.3894 132.2848 123.3259 119.4195 119.577 121.0035 110.8281 130.0042 119.1677 118.5005 124.4481 117.0396 111.9598 122.1629 125.8774 111.0232 113.4861 108.437 112.6672 107.5881 103.0882 111.0192 113.6152 108.3232 112.7607 107.5518 102.9927 116.7414 122.4181 120.8388 121.2609 123.4235 115.3014 111.64 111.6536 109.0167 108.9208 107.5495 107.9065 110.3502 108.1902 108.952 109.8834 108.7266 110.7323 111.424 107.2273 107.452 111.6067 111.2001 107.7142 111.4253 107.2208 107.4389 111.5769 111.2525 107.7081 125.6393 109.516 124.8448 110.2326 110.246 108.1229 110.721 108.7269 108.724</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">22 22 21 21 21 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 12 12 18 18 8 8 18 18 8 8 8 12 12 12 12 12 10 10 6 6 15 15 6 6 10 10 5 5 16 16 5 5 11 11 7 7 8 8 6 6 6 7 7 7 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 8 8 28 28 12 12 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">21 21 22 22 22 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 12 12 12 12 18 18 18 18 18 18 10 10 12 12 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">4 17 39 40 41 11 16 11 16 19 24 25 19 24 25 20 26 27 20 26 27 10 15 10 15 7 17 7 17 32 33 34 32 33 34 8 11 6 17 7 11 7 11 16 28 16 28 10 23 10 23 15 29 15 29 9 23 9 23 21 30 31 21 30 31 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 9 29 9 29 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">0.0001 179.9974 -61.2591 61.2792 -179.9879 -0.6659 179.3551 179.9755 -0.0036 89.7791 -38.3293 -152.2282 -90.8559 141.0356 27.1368 89.7821 -38.5585 -152.3412 -89.5828 142.0765 28.2939 -0.0127 179.9891 179.9985 0.0004 0.0162 -179.9947 -179.9951 -0.0059 13.0508 -107.1948 132.3531 -166.936 72.8185 -47.6336 0.0036 -179.9892 -0.012 179.9993 0.0058 179.9995 -179.9958 -0.0021 179.9981 0.4616 0.0002 -179.5363 -179.9766 -1.2626 0.0022 178.7162 179.9745 -1.4609 -0.0042 178.5603 179.9932 1.1838 0.0009 -178.8085 90.0056 -32.1921 -151.3185 -90.0068 147.7955 28.6691 179.6349 -60.5239 59.7838 -51.8154 68.0258 -171.6665 61.1284 -179.0305 -58.7227 179.6332 -60.5532 59.7624 -51.567 68.2465 -171.4378 61.2892 -178.8973 -58.5817 0.0029 -178.6719 179.5473 0.8724 -177.3724 2.625 -53.6175 126.3799 63.0811 -116.9215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">219</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15931 NPrTT= 79123 LenC2= 12693 LenP2D= 39127.</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= 274 RedAO= T EigKep= 2.92D-04 NBF= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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 22 out of a maximum of 219</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="117">0.00058 0.00106 0.00485 0.00495 0.00592 0.00980 0.01072 0.01180 0.01235 0.01325 0.01872 0.01976 0.01994 0.02066 0.02074 0.02115 0.02120 0.02139 0.02148 0.02225 0.02290 0.02559 0.03425 0.04393 0.04508 0.05010 0.05102 0.05516 0.05586 0.05628 0.05675 0.05815 0.05835 0.06542 0.07443 0.08099 0.09231 0.09252 0.10051 0.10275 0.10785 0.12739 0.12940 0.13819 0.15393 0.15837 0.15989 0.15999 0.16000 0.16004 0.16018 0.16045 0.16064 0.16111 0.16132 0.16577 0.17734 0.19971 0.21902 0.22151 0.22278 0.22410 0.22485 0.22804 0.23660 0.24613 0.24786 0.24955 0.25011 0.25024 0.25095 0.25377 0.26524 0.27282 0.27646 0.28652 0.29443 0.30277 0.30321 0.32957 0.33741 0.33886 0.34165 0.34227 0.34274 0.34282 0.34300 0.34339 0.34354 0.34395 0.34436 0.34498 0.34612 0.34708 0.34804 0.35421 0.35493 0.35656 0.35884 0.37927 0.38120 0.38600 0.39204 0.40305 0.40425 0.41936 0.43951 0.44767 0.45714 0.46050 0.46405 0.48297 0.50470 0.51022 0.52698 0.61698 0.92393</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.60606804D-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">0.00139509 0.00000167 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="209">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 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="209">3.57717 3.57992 2.62279 2.80866 2.37040 2.68801 2.77945 2.77841 2.65919 2.65407 2.77345 2.66832 2.54944 2.70737 2.65812 2.68809 2.72219 2.66476 2.06471 2.84630 2.91248 2.08745 2.08739 2.91239 2.08737 2.08734 2.66064 2.06934 2.06617 2.89062 2.09151 2.07694 2.08542 2.09058 2.07963 2.07700 2.07921 2.07734 2.07903 2.08395 2.08339 2.07557 2.02210 2.11422 2.12261 2.04634 1.85622 2.18768 2.23892 1.83207 1.84472 2.32556 2.11291 2.10984 2.09623 2.07711 1.91969 2.25182 2.11167 2.07405 2.14238 2.06673 1.97204 2.16718 2.14382 1.93393 1.93795 1.90783 1.91915 1.90276 1.86046 1.93243 1.94185 1.90758 1.92025 1.90250 1.85736 2.05500 2.13649 2.09166 2.13559 2.09566 2.05193 1.97743 1.93236 1.87553 1.87551 1.90542 1.89631 1.90946 1.94274 1.91327 1.89690 1.87391 1.92613 1.91021 1.84882 1.84629 1.96371 1.95754 1.93016 1.91193 1.84853 1.84667 1.96202 1.95889 1.92878 2.15167 1.93559 2.19583 1.92377 1.91875 1.82648 1.90825 1.94389 1.94157 0.02004 -3.13603 -1.03336 1.07141 -3.12521 -0.04968 3.09106 3.09834 -0.04411 1.47840 -0.65972 -2.70742 -1.66935 2.47572 0.42802 1.46440 -0.67680 -2.72286 -1.67101 2.47098 0.42492 0.00771 -3.13250 3.12231 -0.01790 -0.00801 3.11545 -3.12155 0.00191 0.67073 -1.42596 2.72128 -2.50387 1.68263 -0.45331 0.00058 -3.13939 0.00459 -3.11914 -0.00531 3.13482 3.13511 -0.00795 3.14061 0.00908 0.00057 -3.13095 3.13803 -0.01061 -0.00271 3.13184 3.13776 -0.00860 -0.00467 3.13215 -3.13450 0.01383 0.00887 -3.12599 1.33148 -0.77694 -2.84540 -1.82999 2.34478 0.27632 3.14047 -1.09234 1.09699 -0.99369 1.05669 -3.03717 1.04009 3.09047 -1.00339 -3.10834 -1.05824 1.12897 -0.95463 1.09547 -3.00051 1.07588 3.12598 -0.97000 0.00568 -3.13125 3.13748 0.00054 2.10192 -1.05459 -2.04100 1.08567 0.01261 3.13928</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="209">0.00004 0.00004 0.00001 0.00003 -0.00006 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="209">0.00008 0.00008 0.00015 0.00015 -0.00012 -0.00008 -0.00001 0.00005 0.00001 -0.00003 -0.00008 0.00004 -0.00005 -0.00006 0.00001 -0.00006 0.00001 -0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00009 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00013 -0.00020 0.00021 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00025 0.00024 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00004 -0.00007 0.00003 -0.00001 -0.00011 0.00006 -0.00006 0.00007 0.00004 0.00001 0.00004 0.00000 0.00005 -0.00007 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00004 0.00002 0.00013 -0.00003 -0.00006 -0.00012 0.00001 0.00009 -0.00005 0.00002 -0.00019 0.00012 -0.00003 -0.00002 -0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00003 0.00005 0.00001 0.00002 0.00004 -0.00017 0.00014 -0.00004 -0.00004 -0.00003 0.00007 -0.00001 0.00003 -0.00050 -0.00016 -0.00086 -0.00081 -0.00081 -0.00003 -0.00002 -0.00046 -0.00046 0.00019 0.00034 0.00031 0.00061 0.00076 0.00073 0.00055 0.00046 0.00046 0.00013 0.00004 0.00005 0.00032 0.00006 -0.00154 -0.00180 -0.00020 -0.00007 0.00173 0.00186 0.00042 0.00034 0.00016 -0.00184 -0.00192 -0.00210 0.00022 0.00017 -0.00001 -0.00014 -0.00034 -0.00029 -0.00012 -0.00007 0.00029 0.00027 0.00000 -0.00002 0.00000 -0.00007 0.00000 -0.00007 -0.00007 0.00002 -0.00007 0.00002 0.00013 0.00020 0.00007 0.00014 -0.00073 -0.00074 -0.00069 -0.00059 -0.00060 -0.00055 -0.00023 -0.00026 -0.00018 -0.00041 -0.00043 -0.00035 -0.00035 -0.00037 -0.00029 -0.00015 -0.00016 -0.00009 -0.00006 -0.00008 0.00000 -0.00011 -0.00012 -0.00005 0.00007 -0.00002 0.00009 0.00000 0.00309 0.00344 0.00312 0.00348 0.00294 0.00329</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="209">3.57725 3.58000 2.62294 2.80881 2.37028 2.68793 2.77944 2.77846 2.65920 2.65403 2.77337 2.66837 2.54939 2.70731 2.65813 2.68803 2.72221 2.66474 2.06474 2.84627 2.91245 2.08743 2.08740 2.91237 2.08734 2.08734 2.66063 2.06933 2.06616 2.89071 2.09152 2.07692 2.08542 2.09060 2.07961 2.07700 2.07920 2.07732 2.07902 2.08394 2.08337 2.07557 2.02197 2.11402 2.12282 2.04632 1.85620 2.18767 2.23890 1.83204 1.84472 2.32557 2.11289 2.10959 2.09647 2.07713 1.91971 2.25178 2.11170 2.07404 2.14235 2.06678 1.97207 2.16711 2.14385 1.93392 1.93785 1.90789 1.91909 1.90283 1.86050 1.93243 1.94189 1.90758 1.92030 1.90243 1.85733 2.05499 2.13650 2.09165 2.13557 2.09572 2.05188 1.97747 1.93238 1.87566 1.87548 1.90536 1.89619 1.90947 1.94283 1.91322 1.89692 1.87372 1.92625 1.91018 1.84880 1.84625 1.96375 1.95756 1.93018 1.91190 1.84851 1.84664 1.96207 1.95890 1.92879 2.15170 1.93542 2.19597 1.92373 1.91872 1.82645 1.90832 1.94388 1.94161 0.01954 -3.13618 -1.03421 1.07059 -3.12602 -0.04971 3.09103 3.09788 -0.04457 1.47859 -0.65938 -2.70711 -1.66874 2.47647 0.42875 1.46494 -0.67634 -2.72239 -1.67088 2.47102 0.42497 0.00803 -3.13244 3.12077 -0.01970 -0.00820 3.11538 -3.11982 0.00376 0.67115 -1.42562 2.72145 -2.50571 1.68070 -0.45541 0.00080 -3.13923 0.00458 -3.11928 -0.00565 3.13453 3.13499 -0.00802 3.14090 0.00936 0.00057 -3.13097 3.13804 -0.01067 -0.00271 3.13176 3.13769 -0.00858 -0.00474 3.13217 -3.13437 0.01403 0.00894 -3.12585 1.33075 -0.77768 -2.84609 -1.83058 2.34418 0.27577 3.14024 -1.09259 1.09681 -0.99410 1.05625 -3.03753 1.03974 3.09009 -1.00369 -3.10848 -1.05840 1.12888 -0.95469 1.09539 -3.00051 1.07578 3.12586 -0.97005 0.00575 -3.13127 3.13757 0.00054 2.10501 -1.05115 -2.03788 1.08914 0.01555 -3.14061</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">0.000070 0.000014 0.008145 0.001395</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.006538e-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="42">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 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 20 21 22 21 9 13 14 8 12 18 10 12 10 15 11 16 11 23 17 19 24 25 20 26 27 16 28 29 21 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.893 1.8944 1.3879 1.4863 1.2544 1.4224 1.4708 1.4703 1.4072 1.4045 1.4676 1.412 1.3491 1.4327 1.4066 1.4225 1.4405 1.4101 1.0926 1.5062 1.5412 1.1046 1.1046 1.5412 1.1046 1.1046 1.4079 1.095 1.0934 1.5297 1.1068 1.0991 1.1036 1.1063 1.1005 1.0991 1.1003 1.0993 1.1002 1.1028 1.1025 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">21 9 9 13 8 8 12 10 6 6 10 5 5 11 7 7 8 9 9 10 6 6 7 5 5 5 19 19 24 5 5 5 20 20 26 8 8 16 9 9 15 12 12 12 21 21 30 6 6 6 32 32 33 1 1 1 13 13 35 2 2 2 14 14 37 3 3 4 3 3 3 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">22 13 14 14 12 18 18 12 10 15 15 11 16 16 8 11 11 10 23 23 7 17 17 19 24 25 24 25 25 20 26 27 26 27 27 16 28 28 15 29 29 21 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 4 17 17 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">115.8576 121.136 121.6166 117.2464 106.3534 125.3448 128.2809 104.9699 105.6948 133.2446 121.0606 120.885 120.1051 119.0098 109.9904 129.0199 120.9897 118.8346 122.7491 118.4151 112.9894 124.1703 122.8318 110.8062 111.0364 109.3105 109.9591 109.0202 106.5964 110.7198 111.2599 109.2961 110.0223 109.0049 106.4189 117.7427 122.4116 119.8432 122.3602 120.0723 117.5669 113.2986 110.7161 107.4599 107.4586 109.1722 108.6507 109.4042 111.3108 109.6224 108.6846 107.3671 110.3589 109.4469 105.9297 105.7846 112.5123 112.1589 110.5898 109.5458 105.9131 105.8066 112.4153 112.2363 110.5107 123.2815 110.9011 125.8117 110.2238 109.9365 104.6495 109.3346 111.3764 111.244</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">22 22 21 21 21 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 12 12 18 18 8 8 18 18 8 8 8 12 12 12 12 12 10 10 6 6 15 15 6 6 10 10 5 5 16 16 5 5 11 11 7 7 8 8 6 6 6 7 7 7 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 8 8 28 28 12 12 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">21 21 22 22 22 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 12 12 12 12 18 18 18 18 18 18 10 10 12 12 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">4 17 39 40 41 11 16 11 16 19 24 25 19 24 25 20 26 27 20 26 27 10 15 10 15 7 17 7 17 32 33 34 32 33 34 8 11 6 17 7 11 7 11 16 28 16 28 10 23 10 23 15 29 15 29 9 23 9 23 21 30 31 21 30 31 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 9 29 9 29 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">1.1484 -179.681 -59.2071 61.3871 -179.0613 -2.8463 177.1046 177.5216 -2.5275 84.706 -37.7994 -155.1239 -95.6465 141.8482 24.5237 83.9039 -38.7775 -156.0082 -95.7419 141.5767 24.3461 0.4419 -179.4788 178.8951 -1.0256 -0.4587 178.502 -178.8514 0.1093 38.4299 -81.7017 155.9179 -143.4609 96.4075 -25.9729 0.0333 -179.8741 0.2629 -178.7137 -0.3043 179.6118 179.6283 -0.4556 179.9436 0.5205 0.0327 -179.3904 179.796 -0.6076 -0.1554 179.4409 179.7804 -0.4928 -0.2678 179.459 -179.5935 0.7926 0.5081 -179.1059 76.288 -44.5156 -163.0293 -104.8507 134.3457 15.8321 179.9357 -62.5862 62.8529 -56.9344 60.5437 -174.0172 59.5927 177.0708 -57.4901 -178.0946 -60.6325 64.6851 -54.6964 62.7658 -171.9167 61.6435 179.1057 -55.5767 0.3257 -179.4076 179.7642 0.0309 120.4313 -60.4238 -116.9408 62.2041 0.7227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.8266"
                                 y3="-4.3230"
                                 z3="0.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.3528"
                                 y3="2.3247"
                                 z3="0.1620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.9898"
                                 y3="-0.5288"
                                 z3="-0.1881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.1630"
                                 y3="-0.8517"
                                 z3="1.1812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.3040"
                                 y3="-0.3201"
                                 z3="0.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.9273"
                                 y3="1.3776"
                                 z3="-0.1543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.5218"
                                 y3="-0.6606"
                                 z3="-0.9422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.5792" y3="1.1845" z3="0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9834"
                                 y3="0.1822"
                                 z3="0.0444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3509"
                                 y3="-0.0947"
                                 z3="-0.4926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.9550"
                                 y3="-0.6131"
                                 z3="-0.4766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4456"
                                 y3="0.2483"
                                 z3="-0.7243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.5946"
                                 y3="-1.6398"
                                 z3="-0.4502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.3822"
                                 y3="0.4850"
                                 z3="0.6051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.4292"
                                 y3="1.9943"
                                 z3="0.5302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.7229"
                                 y3="1.4625"
                                 z3="0.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.8829"
                                 y3="0.1148"
                                 z3="-1.0391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.6646"
                                 y3="2.5650"
                                 z3="0.2146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.4611"
                                 y3="-2.6961"
                                 z3="0.6355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.0175"
                                 y3="1.3372"
                                 z3="-0.4822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.6602"
                                 y3="-0.4790"
                                 z3="0.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.8442"
                                 y3="-1.0691"
                                 z3="0.8252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.0900"
                                 y3="-1.6176"
                                 z3="-0.8546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0258"
                                 y3="-1.8880"
                                 z3="-1.3529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.6365"
                                 y3="-1.6536"
                                 z3="-0.8008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.0986"
                                 y3="1.0673"
                                 z3="1.4884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.1584"
                                 y3="-0.1904"
                                 z3="0.9930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2360"
                                 y3="2.9914"
                                 z3="0.9085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4920"
                                 y3="2.1200"
                                 z3="0.9294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.3284"
                                 y3="1.0776"
                                 z3="-1.3091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0001"
                                 y3="-0.5622"
                                 z3="-1.8933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.0541"
                                 y3="3.2086"
                                 z3="0.8506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.9356"
                                 y3="3.0965"
                                 z3="-0.7010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.5586"
                                 y3="2.2696"
                                 z3="0.7695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.4471"
                                 y3="-2.7269"
                                 z3="1.0451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.1493"
                                 y3="-2.5012"
                                 z3="1.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.2931"
                                 y3="2.0243"
                                 z3="-0.9296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.4268"
                                 y3="0.7157"
                                 z3="-1.2851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.7914"
                                 y3="-0.4570"
                                 z3="1.7306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.5667"
                                 y3="-2.1052"
                                 z3="1.0416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.8705"
                                 y3="-1.0519"
                                 z3="0.4493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 Cl 2 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.08539999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19Cl2N3O2/c1-19-13-4-3-11(20(7-5-16)8-6-17)9-12(13)18-14(19)10-15(21)22-2/h3-4,9H,5-8,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,16,15,19,20,13,14,11,17,9,10,8,12,21,1,2,7,6,5,4,3/E:(5,6)(7,8)(16,17)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:41ClClOO1NNN2C3C3C3C3C3CCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s7s8;s9s10;s6s7;s5;s5;s8;s9s15;s12;s6;s1s13;s2s14;s3s4s17;s3;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3575821 0.0921945 0.0758708</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             rows="274">0.74381 1.22407 0.97363 1.01213 1.08054 0.92074 1.80232 1.78621 1.80024 0.22750 0.22850 0.22764 0.91662 0.71492 0.89021 0.94289 0.60744 0.91119 0.74381 1.22407 0.97362 1.01215 1.08015 0.92116 1.79183 1.79688 1.80009 0.22816 0.22785 0.22766 0.78517 0.84832 0.88819 0.72000 0.83513 0.90835 1.13232 0.85935 0.94949 0.86932 1.02021 1.24099 1.19191 0.15650 0.43644 0.37128 1.13250 0.85917 0.97738 0.84122 1.26201 1.03726 1.09454 0.40267 0.34812 0.24167 1.15902 0.83122 0.80114 0.72107 0.94827 0.97872 1.19212 0.06070 0.12755 0.36059 1.15909 0.83101 0.82828 0.67257 0.99757 1.01245 1.12528 0.07798 0.11655 0.35415 1.15968 0.83034 0.88204 0.73493 0.91522 1.10159 0.94221 -0.09664 0.27253 0.28546 1.17418 0.81387 0.76033 0.25111 0.83605 0.94136 0.88353 -0.07901 -0.05298 0.15740 1.17434 0.81399 0.76595 0.26678 0.84310 0.91992 0.83994 -0.10115 -0.17168 0.11459 1.17424 0.81380 0.76183 0.36218 0.91810 0.89175 0.83491 -0.07037 0.12663 0.19564 1.17421 0.81397 0.73907 0.57631 0.90867 0.92736 0.83640 0.13329 0.20084 0.23832 1.17427 0.81405 0.77024 0.27429 0.93010 0.82966 0.83939 -0.10607 0.13110 0.16378 1.17426 0.81422 0.73373 0.62118 0.96327 0.79530 0.90679 0.20278 0.04745 0.14702 1.17426 0.81423 0.73355 0.61916 0.85767 0.90466 0.90298 0.12502 0.13335 0.14362 1.17429 0.81405 0.74293 0.54594 0.91449 0.91861 0.81584 0.09651 0.18027 0.23463 1.17424 0.81406 0.74422 0.53415 0.92977 0.90267 0.83339 0.10024 0.10799 0.24588 1.17412 0.81410 0.72323 0.70076 0.88624 0.94697 0.91194 0.11992 0.19900 0.18115 1.17417 0.81434 0.73493 0.71324 0.92548 0.84225 0.95667 0.17970 0.12382 0.19824 1.17434 0.81409 0.73408 0.75898 0.97905 0.75044 0.92002 0.31336 0.04761 0.14897 1.17434 0.81409 0.73471 0.75640 0.83637 0.89181 0.92004 0.16308 0.20165 0.14834 1.17458 0.81398 0.80686 0.21196 0.81533 0.76313 0.88463 0.05156 0.15817 0.08090 1.17427 0.81436 0.75095 0.65853 0.87676 0.94718 0.84536 0.15811 0.17727 0.11939 0.51867 0.22107 0.51607 0.22388 0.51797 0.23662 0.51679 0.23029 0.51754 0.23513 0.52076 0.24857 0.52108 0.24190 0.51133 0.22898 0.50422 0.19849 0.51498 0.24105 0.51574 0.24313 0.51533 0.23413 0.51355 0.18285 0.51442 0.21957 0.51404 0.19151 0.51415 0.21557 0.51449 0.24765 0.51358 0.24019 0.51573 0.24521</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2955 4.0133 0.3780</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8907</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.7409 -149.6688 -145.1351</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8546 1.8165 0.5006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4407 -9.4872 -4.9535 7.8546 1.8165 0.5006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">545.1148 109.3389 -11.3920 164.0981 -37.8125 22.4004 63.5855 15.7263 5.4564 0.6023</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12723.7166 -3454.0477 -479.1550 3.4530 342.2477 -199.1891 18.3618 -9.9437 -8.9209 -3002.0388 -2267.0670 -609.9969 -41.3038 4.3568 2.7004</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.672702"
                                 y3="-4.518089"
                                 z3="-0.220081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.433194"
                                 y3="2.31005"
                                 z3="0.41877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.555428"
                                 y3="-1.221414"
                                 z3="-0.092171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.050551"
                                 y3="0.749658"
                                 z3="1.03496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.299577"
                                 y3="-0.392109"
                                 z3="0.060824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.979238"
                                 y3="1.551897"
                                 z3="-0.165139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.603618"
                                 y3="-0.562433"
                                 z3="-0.978282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.60398"
                                 y3="1.302352"
                                 z3="-0.002168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.985333"
                                 y3="0.15101"
                                 z3="0.02762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.387248"
                                 y3="-0.019898"
                                 z3="-0.509363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.896907"
                                 y3="-0.602266"
                                 z3="-0.493286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.522193"
                                 y3="0.401191"
                                 z3="-0.759795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.587146"
                                 y3="-1.722182"
                                 z3="-0.497323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.426102"
                                 y3="0.350906"
                                 z3="0.644402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.458469"
                                 y3="2.063208"
                                 z3="0.518282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.740334"
                                 y3="1.480877"
                                 z3="0.524144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.970976"
                                 y3="0.250342"
                                 z3="-1.143077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.664323"
                                 y3="2.798974"
                                 z3="0.194638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.288169"
                                 y3="-2.825853"
                                 z3="0.536062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.024942"
                                 y3="1.329885"
                                 z3="-0.384286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.888756"
                                 y3="-0.012667"
                                 z3="0.052053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.47488"
                                 y3="-1.590783"
                                 z3="1.015621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.011651"
                                 y3="-1.618766"
                                 z3="-0.877128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.00406"
                                 y3="-1.900175"
                                 z3="-1.418486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.652777"
                                 y3="-1.775773"
                                 z3="-0.783154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.117128"
                                 y3="0.898698"
                                 z3="1.552465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.208598"
                                 y3="-0.361644"
                                 z3="0.960712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.319733"
                                 y3="3.079194"
                                 z3="0.902533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5658"
                                 y3="2.07855"
                                 z3="0.920192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.338953"
                                 y3="1.162893"
                                 z3="-1.649831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.04051"
                                 y3="-0.593273"
                                 z3="-1.844099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.240982"
                                 y3="3.191715"
                                 z3="1.135051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.545626"
                                 y3="3.565044"
                                 z3="-0.594618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.730987"
                                 y3="2.596177"
                                 z3="0.374031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.227649"
                                 y3="-2.857599"
                                 z3="0.822962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.927891"
                                 y3="-2.744009"
                                 z3="1.427495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.294684"
                                 y3="2.076911"
                                 z3="-0.726475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.474152"
                                 y3="0.80856"
                                 z3="-1.242666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.253493"
                                 y3="-0.819485"
                                 z3="1.13802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.908897"
                                 y3="-1.690619"
                                 z3="1.95645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.908357"
                                 y3="-2.551955"
                                 z3="0.708042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 Cl 2 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.08539999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19Cl2N3O2/c1-19-13-4-3-11(20(7-5-16)8-6-17)9-12(13)18-14(19)10-15(21)22-2/h3-4,9H,5-8,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,16,15,19,20,13,14,11,17,9,10,8,12,21,1,2,7,6,5,4,3/E:(5,6)(7,8)(16,17)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:41ClClOO1NNN2C3C3C3C3C3CCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s7s8;s9s10;s6s7;s5;s5;s8;s9s15;s12;s6;s1s13;s2s14;s3s4s17;s3;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 7.392694 0.000000 9.800144 12.508372 0.000000 10.267396 11.605642 2.326037 0.000000 4.152329 4.153233 8.895071 8.483939 0.000000 8.294104 8.466685 4.526115 3.393640 5.629930 0.000000 6.637894 8.648310 4.103200 4.201913 5.014985 2.296232 0.000000 7.225997 7.121409 5.558267 4.599249 4.255929 1.407183 2.330128 0.000000 4.970820 4.959630 7.665571 7.132796 1.422435 4.209211 3.794919 2.833905 0.000000 6.066350 7.266947 5.322384 4.972277 3.749178 2.263505 1.412015 1.432677 2.438586 0.000000 4.807634 6.321701 6.494372 6.287726 2.474677 3.608366 2.547437 2.474152 1.422476 1.410130 0.000000 7.928892 9.232103 3.504152 3.120123 5.932601 1.404471 1.349107 2.250696 4.582620 2.190439 3.573262 0.000000 2.810921 5.019772 9.165238 9.114148 1.470822 6.466418 5.340447 5.192160 2.519964 4.323624 2.914037 6.473147 0.000000 5.002205 2.813818 10.131420 9.493076 1.470270 6.567047 6.310691 5.159945 2.525417 4.963568 3.828588 7.088943 2.510992 0.000000 7.361381 5.980650 6.879561 5.686974 3.782822 2.582812 3.658674 1.406616 2.495708 2.471966 2.884483 3.644191 5.014902 4.323192 0.000000 6.346299 4.766715 7.804510 6.849214 2.480723 3.783566 4.196953 2.409291 1.440523 2.801262 2.466985 4.580760 3.835844 2.916272 1.407949 0.000000 9.056250 10.720473 2.404362 2.481661 7.397505 2.572437 2.508415 3.707433 6.071080 3.649347 4.984522 1.506198 7.837924 8.585809 5.066220 6.075600 0.000000 9.688617 9.113403 4.960269 3.255752 6.765282 1.467646 3.714821 2.554139 5.353402 3.691440 4.972327 2.584668 7.746001 7.514616 3.224582 4.609443 3.161068 0.000000 1.892955 6.023491 9.009890 9.086662 2.479736 6.884907 5.598740 5.699175 3.289013 4.740779 3.423745 6.771512 1.541220 3.376156 5.648932 4.576447 8.060873 8.196793 0.000000 6.004524 1.894412 10.887548 10.191491 2.477957 7.011123 6.918924 5.641945 3.286128 5.579369 4.559140 7.613326 3.375670 1.541171 4.712225 3.411260 9.092180 7.849725 4.597127 0.000000 9.678401 11.563566 1.387919 1.254361 8.197125 3.310639 3.486541 4.482357 6.876081 4.536388 5.841141 2.535941 8.664016 9.340752 5.754950 6.811636 1.529651 3.588002 8.660853 10.013704 0.000000 10.633414 13.497818 1.486279 2.739844 9.893860 5.610831 5.363053 6.623713 8.693974 6.469352 7.589282 4.769045 10.175982 11.078780 7.853045 8.784440 3.784078 5.870632 9.852537 11.947215 2.436123 0.000000 3.989859 6.819683 6.625751 6.783495 2.760262 4.416496 2.822358 3.450905 2.213308 2.156049 1.092599 4.072106 2.605402 4.225297 3.976192 3.478840 5.328308 5.846186 2.938826 5.004392 6.185284 7.722138 0.000000 2.955796 5.732404 8.688192 8.827105 2.133060 6.190390 4.818095 5.027931 2.708577 3.982828 2.642093 6.022428 1.104632 3.368245 5.093084 4.099064 7.304225 7.537556 2.181250 3.948014 8.247529 9.791369 2.083736 0.000000 2.966124 4.616108 10.246572 10.190090 2.111392 7.445734 6.375951 6.141522 3.388969 5.344148 3.945593 7.497995 1.104601 2.571394 5.832986 4.560387 8.865879 8.684720 2.169137 3.153207 9.738942 11.273623 3.645722 1.771268 0.000000 5.716731 2.939615 10.037831 9.183483 2.135314 6.367300 6.423903 4.986851 2.725572 5.038289 4.099733 7.048025 3.369202 1.104589 3.976355 2.654341 8.550073 7.172366 3.948738 2.181983 9.175390 10.893867 4.678091 4.230739 3.590938 0.000000 4.585770 2.988525 10.849518 10.319430 2.110708 7.522909 7.085641 6.122262 3.394542 5.795809 4.556609 7.956582 2.570222 1.104572 5.351577 3.951497 9.437428 8.518173 3.152889 2.168875 10.144161 11.748083 4.751040 3.589937 2.312957 1.769163 0.000000 8.379819 6.180616 7.348618 5.855273 4.651655 2.959363 4.527493 2.197475 3.480511 3.478166 3.979269 4.244005 5.974010 4.936846 1.095046 2.171612 5.531466 3.079648 6.619327 5.182179 6.116476 8.245498 5.071170 6.114479 6.722166 4.426870 5.978607 0.000000 6.785359 3.906630 8.824341 7.732265 2.716819 4.702411 5.288010 3.391274 2.202053 3.894561 3.459754 5.614585 4.183069 2.553730 2.145369 1.093371 7.094284 5.329130 4.972177 2.882628 7.790845 9.757407 4.394984 4.635918 4.702412 2.049009 3.597300 2.458946 0.000000 9.924936 11.028792 3.096940 2.808066 7.980697 2.814941 3.302997 4.084638 6.620751 4.279677 5.645141 2.161705 8.513224 9.096649 5.341024 6.464133 1.106778 2.980472 8.880384 9.450505 2.140242 4.387430 6.079775 7.959633 9.499374 9.045983 10.014734 5.647135 7.424221 0.000000 8.805410 11.101727 2.399748 3.333561 7.585913 3.416065 2.586316 4.335417 6.353587 3.931488 5.118873 2.114227 7.827475 8.875113 5.733981 6.582464 1.099069 4.190188 8.022413 9.381472 2.156854 3.885766 5.245092 7.177403 8.837259 8.961567 9.667813 6.327932 7.643512 1.791906 0.000000 9.810663 8.748241 5.653966 3.723888 6.685474 2.109030 4.355001 2.746404 5.322971 4.056461 5.185761 3.384752 7.796031 7.263672 2.990145 4.376191 4.102978 1.103558 8.193987 7.653003 4.295539 6.388461 6.145665 7.743278 8.710876 6.771833 8.255482 2.573711 4.938669 4.034002 5.141961 0.000000 10.205141 9.122564 5.676402 4.105676 7.089081 2.134950 4.250958 3.039862 5.707223 4.185411 5.406271 3.168248 8.097846 7.776299 3.538169 4.895388 3.649614 1.106290 8.726692 7.896434 4.325328 6.679405 6.293323 7.832394 8.965315 7.490771 8.829831 3.269219 5.534526 3.178023 4.592111 1.795533 0.000000 10.284958 10.168307 4.256750 2.363833 7.645704 2.109467 4.041196 3.404949 6.226970 4.336452 5.692072 2.750401 8.541812 8.464777 4.225685 5.585856 2.803953 1.100491 8.870920 8.879462 2.872310 5.046901 6.467129 8.294044 9.525783 8.115606 9.434463 4.113509 6.341589 2.553417 3.897241 1.775932 1.811647 0.000000 2.435845 6.674921 8.005677 8.125851 2.794373 6.173969 4.815691 5.099427 3.121380 4.082319 2.930855 5.973763 2.209197 3.893531 5.238050 4.375974 7.207466 7.504866 1.099100 5.178543 7.702673 8.796360 2.429746 2.558039 3.103418 4.267560 3.890350 6.236343 4.948673 8.086985 7.178454 7.527301 8.126748 8.090152 0.000000 2.434541 5.730408 9.724249 9.642210 2.791773 7.475657 6.414408 6.241380 3.756902 5.458262 4.178914 7.502007 2.205711 3.231091 5.997740 4.842635 8.829840 8.700683 1.100271 4.591588 9.331952 10.474598 3.883544 3.108878 2.519903 3.649759 2.744769 6.870522 5.036836 9.647514 8.878311 8.565823 9.262802 9.396051 1.808089 0.000000 6.643593 2.437041 10.407017 9.601962 2.775993 6.320825 6.466801 5.012133 3.100139 5.134611 4.333273 7.019898 3.871206 2.208092 4.033131 2.905857 8.475320 7.056742 5.161799 1.099282 9.450292 11.509577 4.945607 4.238137 3.869706 2.571630 3.102965 4.411176 2.387584 8.730848 8.823515 6.886435 7.001554 8.117398 5.569810 5.292957 0.000000 5.715250 2.436105 11.273689 10.768492 2.805257 7.567471 7.214177 6.223050 3.770657 5.964904 4.848006 8.021262 3.243607 2.206554 5.461881 4.185095 9.462133 8.500727 4.599060 1.100175 10.475713 12.395001 5.093078 3.670083 2.750379 3.108439 2.508938 6.027079 3.840487 9.827938 9.636163 8.417615 8.504998 9.515454 5.314820 4.705467 1.807294 0.000000 11.614898 14.058333 2.135027 2.706619 10.616511 5.927853 6.038700 7.072358 9.355787 7.106232 8.314889 5.241846 11.000394 11.748465 8.256413 9.303625 4.137976 5.919772 10.747768 12.557754 2.724382 1.102779 8.544722 10.626430 12.098127 11.507170 12.471759 8.521086 10.240340 4.494049 4.389472 6.419891 6.662593 4.965730 9.702847 11.349491 12.050969 13.050331 0.000000 10.224427 13.065107 2.131183 2.746062 9.490813 5.518811 5.331124 6.398140 8.332517 6.273766 7.314690 4.819068 9.807998 10.616096 7.530132 8.403608 4.138832 5.812718 9.375088 11.582371 2.735495 1.102481 7.478523 9.532833 10.911537 10.362864 11.240835 7.915661 9.332789 4.859271 4.374839 6.161613 6.741034 5.062011 8.297591 9.907160 11.202921 12.085282 1.799067 0.000000 10.802125 14.202809 2.059392 3.802495 10.453983 6.473041 5.911188 7.423291 9.320231 7.100581 8.134287 5.487627 10.597028 11.700454 8.695164 9.544497 4.461806 6.848931 10.201654 12.596250 3.310150 1.098344 8.130814 10.158886 11.682721 11.583669 12.315921 9.164767 10.547333 5.095243 4.309804 7.413263 7.625485 6.058919 9.141840 10.861804 12.206243 12.977860 1.818090 1.816410 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3228722 0.0917170 0.0739779</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= 248 248 249 249 249 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15931 NPrTT= 79123 LenC2= 12652 LenP2D= 38767.</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= 274 RedAO= T EigKep= 3.34D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 248 248 248 249 249 MxSgAt= 41 MxSgA2= 41.</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">-1816.10524872303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.06006462787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045184095150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.33973150274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279666874869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.22635205212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113379450623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.45265030368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226298251559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46496149846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012311194780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46631922613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001357727670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46660381748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284591351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46662651119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022693708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46677043119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143920003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46676859421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001836982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46677123528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002641068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46677122060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46677130767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46677131557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46677131611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46677131604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.46677131614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</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">-1816.46677132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.811319469658e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.257330652228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.639230825162e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720367646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247696 IEndB=      247696 NGot=  2818572288 MDV=  2108602943</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2108602943 LenY=  2108527426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.68996333e+00 1.57897037e+00 1.48700989e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009001683 -0.036894083 -0.014674161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031091531 0.022453312 0.015200640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005682422 0.007550499 -0.019601558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008021283 -0.012238280 0.035472126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011419996 0.005859022 0.000442021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013508494 0.025093812 0.012230571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002721178 -0.036443513 -0.016839198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005023460 0.023234588 0.011010746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019504922 -0.023009169 -0.006323983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033650104 -0.020629765 -0.002359514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015204646 -0.005599109 -0.003791042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020886366 0.002810157 -0.006195022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019010227 0.001700072 -0.004025514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013271714 -0.014715570 0.004684529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804396 -0.001678103 -0.000589613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011436416 0.029982274 0.008746586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676043 -0.003995969 -0.001913759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002656308 -0.001608968 -0.002140801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013485550 0.021669412 0.017413365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023825218 -0.008001296 -0.017730015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008704467 0.014040816 -0.028301444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018394538 -0.009050369 0.013797907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003715368 -0.006150060 -0.001663365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008202792 -0.000777708 -0.000976929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006810066 -0.000192805 -0.000996662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420808 0.006017182 0.000733296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005295967 -0.004022436 0.001323300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000323018 0.006917310 0.002701840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007037506 -0.000583667 0.001199681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004436111 0.003861329 -0.003233299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000838163 -0.001802034 -0.004385261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002464346 0.003739155 0.002867618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005583220 0.010153448 -0.002769947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006907100 0.003061863 0.003715061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005101909 0.001338540 0.000592726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003765564 0.002529527 0.002507057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004716699 0.002470927 -0.001017001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001081325 -0.004373111 -0.002288964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001531151 0.000345004 0.007568222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002215254 -0.004907803 0.005129806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003015694 0.001845567 -0.005520045</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036894083</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012268856</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49704418469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49707773227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033547584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713773125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059998982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713746723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000264019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713799210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000524868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713817874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713823431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713823629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713823646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713823654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49713823663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</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">-1816.49713824</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.809656046513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.181932631911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.602547132326e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720367646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247696 IEndB=      247696 NGot=  2818572288 MDV=  2108602943</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2108602943 LenY=  2108527426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="274">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                     <array dataType="xsd:string" dictRef="x:label" size="274">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="274">-100.690576 -100.687710 -18.822380 -18.774860 -14.058810 -14.034083 -13.985337 -10.044947 -9.973195 -9.960936 -9.959458 -9.958205 -9.954439 -9.953869 -9.952216 -9.940783 -9.936944 -9.934871 -9.927191 -9.916676 -9.908750 -9.901298 -9.169178 -9.166317 -6.994791 -6.991963 -6.981439 -6.981189 -6.978568 -6.978297 -1.023344 -0.944924 -0.938087 -0.881581 -0.818274 -0.777103 -0.775850 -0.763572 -0.730054 -0.698131 -0.691001 -0.673492 -0.661247 -0.654178 -0.627997 -0.584835 -0.580328 -0.557461 -0.533673 -0.528813 -0.512004 -0.487434 -0.473204 -0.467768 -0.459212 -0.448507 -0.434257 -0.429316 -0.429048 -0.424148 -0.415894 -0.409646 -0.399117 -0.395683 -0.386338 -0.380327 -0.376782 -0.373192 -0.369302 -0.362897 -0.360939 -0.352204 -0.349013 -0.344236 -0.337610 -0.335791 -0.319188 -0.315859 -0.309807 -0.271527 -0.268058 -0.260366 -0.257650 -0.256175 -0.252915 -0.245504 -0.236936 -0.217264 -0.202208 -0.168348 -0.064843 -0.050574 -0.037124 -0.026249 -0.004573 0.006091 0.031255 0.064719 0.069507 0.077341 0.081362 0.084635 0.088566 0.094371 0.101199 0.104318 0.111330 0.117315 0.121613 0.123154 0.127096 0.132713 0.143986 0.149615 0.153871 0.154423 0.156875 0.165602 0.170234 0.170536 0.174344 0.181796 0.185691 0.193492 0.197684 0.202787 0.203702 0.217765 0.225438 0.227530 0.231725 0.234262 0.244410 0.248390 0.258716 0.266313 0.268984 0.278664 0.280764 0.289216 0.291493 0.300016 0.306866 0.308975 0.315559 0.323921 0.330061 0.333111 0.345331 0.351023 0.358074 0.363243 0.368347 0.377051 0.380304 0.380547 0.386069 0.394701 0.408061 0.417033 0.419156 0.422168 0.431000 0.433864 0.437758 0.451498 0.459349 0.469208 0.482315 0.486405 0.497316 0.507927 0.516621 0.529224 0.532483 0.541987 0.571410 0.584790 0.598442 0.614296 0.623834 0.633758 0.640878 0.655848 0.661340 0.678187 0.689522 0.695801 0.704501 0.713394 0.714333 0.719106 0.725419 0.737590 0.759799 0.770498 0.785363 0.803174 0.824776 0.837988 0.849940 0.865652 0.876899 0.900464 0.907059 0.920289 0.927226 0.942537 0.952690 0.959041 0.970030 0.991649 0.997327 1.016729 1.021630 1.034559 1.037009 1.043293 1.048134 1.060153 1.075283 1.088029 1.093111 1.103788 1.110785 1.131028 1.150631 1.157121 1.160032 1.181699 1.186136 1.205023 1.236592 1.258167 1.282762 1.362310 1.383281 1.447020 1.462534 1.470288 1.519356 1.577318 1.654952 1.691897 5.902035 5.903390 5.906180 5.908686 5.922124 5.924886 8.658993 8.672934 22.311212 22.397132 22.476241 22.489118 22.492308 22.524410 22.541110 22.575678 22.579677 22.600368 22.616366 22.625900 22.656204 22.745000 22.794930 31.503048 31.556014 31.579772 41.483358 41.526346 217.532588 217.548415</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.809656046513D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10069.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T02:07:09.000+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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.010614 -0.012582 -0.227816 -0.196537 -0.180392 -0.174916 -0.027364 0.314160 0.534226 -0.008714 -0.548433 0.179202 -0.406022 -0.408484 -0.437547 -0.386619 -0.657427 -0.662831 -0.640936 -0.640835 0.238909 -0.522186 0.260261 0.260055 0.245417 0.252911 0.247339 0.230668 0.237017 0.259682 0.297285 0.243973 0.241131 0.250534 0.303594 0.266007 0.294449 0.270286 0.237857 0.246235 0.239059</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="274">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                     </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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.064027 -0.067026 -0.248783 -0.252438 -0.188632 -0.199926 -0.082146 0.306518 0.492102 -0.004899 -0.527930 0.199599 -0.385221 -0.390371 -0.402367 -0.366029 -0.628035 -0.658738 -0.586940 -0.585446 0.289697 -0.504561 0.254891 0.251751 0.246214 0.246386 0.247064 0.233798 0.230214 0.245414 0.288479 0.237694 0.233162 0.285786 0.299580 0.265028 0.292609 0.268345 0.241872 0.247931 0.239381</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.35194442e+00 9.51903863e-01 1.99223876e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3716 -7.7400 -0.6316 1.2714 0.6446 -6.6515</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">487.7212 109.4405 -5.8085 167.3296 -83.4998 -7.6545 65.2465 3.7637 11.9610 -21.2886</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1816.4971382</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.455E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.62E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.2240962,-5.7545209,-0.4695753,0.9452501,0.4792662,-4.945244</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H19Cl2N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3519444 0.9519039 0.1992239</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="-3.67270169"
                        y3="-4.51808878"
                        z3="-0.22008138">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010593 -0.000032807 -0.000006749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026076 0.000022816 0.000012317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000046513 -0.000027269 -0.000039798</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000028697 0.000008240 -0.000014121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020087 -0.000004599 0.000096339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020267 0.000037006 -0.000020802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006158 0.000001667 -0.000048449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002303 0.000005792 0.000003246</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023235 -0.000003251 0.000006955</array>
                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.08539999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19Cl2N3O2/c1-19-13-4-3-11(20(7-5-16)8-6-17)9-12(13)18-14(19)10-15(21)22-2/h3-4,9H,5-8,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,16,15,19,20,13,14,11,17,9,10,8,12,21,1,2,7,6,5,4,3/E:(5,6)(7,8)(16,17)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:41ClClOO1NNN2C3C3C3C3C3CCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s7s8;s9s10;s6s7;s5;s5;s8;s9s15;s12;s6;s1s13;s2s14;s3s4s17;s3;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;/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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131786</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H19Cl2N3O2)]</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="-3.6727"
                        y3="-4.51809"
                        z3="-0.22008"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.43319"
                        y3="2.31005"
                        z3="0.41877"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.55543"
                        y3="-1.22141"
                        z3="-0.09217"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.05055"
                        y3="0.74966"
                        z3="1.03496"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.29958"
                        y3="-0.39211"
                        z3="0.06082"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.97924"
                        y3="1.5519"
                        z3="-0.16514"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.60362"
                        y3="-0.56243"
                        z3="-0.97828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.60398"
                        y3="1.30235"
                        z3="-0.00217"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.98533"
                        y3="0.15101"
                        z3="0.02762"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.38725"
                        y3="-0.0199"
                        z3="-0.50936"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.89691"
                        y3="-0.60227"
                        z3="-0.49329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.52219"
                        y3="0.40119"
                        z3="-0.7598"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.58715"
                        y3="-1.72218"
                        z3="-0.49732"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.4261"
                        y3="0.35091"
                        z3="0.6444"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.45847"
                        y3="2.06321"
                        z3="0.51828"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.74033"
                        y3="1.48088"
                        z3="0.52414"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.97098"
                        y3="0.25034"
                        z3="-1.14308"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.66432"
                        y3="2.79897"
                        z3="0.19464"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.28817"
                        y3="-2.82585"
                        z3="0.53606"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.02494"
                        y3="1.32989"
                        z3="-0.38429"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.88876"
                        y3="-0.01267"
                        z3="0.05205"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.47488"
                        y3="-1.59078"
                        z3="1.01562"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.01165"
                        y3="-1.61877"
                        z3="-0.87713"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.00406"
                        y3="-1.90018"
                        z3="-1.41849"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.65278"
                        y3="-1.77577"
                        z3="-0.78315"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.11713"
                        y3="0.8987"
                        z3="1.55247"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.2086"
                        y3="-0.36164"
                        z3="0.96071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.31973"
                        y3="3.07919"
                        z3="0.90253"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5658"
                        y3="2.07855"
                        z3="0.92019"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33895"
                        y3="1.16289"
                        z3="-1.64983"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.04051"
                        y3="-0.59327"
                        z3="-1.8441"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.24098"
                        y3="3.19172"
                        z3="1.13505"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.54563"
                        y3="3.56504"
                        z3="-0.59462"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.73099"
                        y3="2.59618"
                        z3="0.37403"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.22765"
                        y3="-2.8576"
                        z3="0.82296"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.92789"
                        y3="-2.74401"
                        z3="1.4275"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.29468"
                        y3="2.07691"
                        z3="-0.72648"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.47415"
                        y3="0.80856"
                        z3="-1.24267"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.25349"
                        y3="-0.81949"
                        z3="1.13802"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.9089"
                        y3="-1.69062"
                        z3="1.95645"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.90836"
                        y3="-2.55196"
                        z3="0.70804"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 Cl 2 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.08539999999977</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/C15H19Cl2N3O2/c1-19-13-4-3-11(20(7-5-16)8-6-17)9-12(13)18-14(19)10-15(21)22-2/h3-4,9H,5-8,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,16,15,19,20,13,14,11,17,9,10,8,12,21,1,2,7,6,5,4,3/E:(5,6)(7,8)(16,17)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:41ClClOO1NNN2C3C3C3C3C3CCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s7s8;s9s10;s6s7;s5;s5;s8;s9s15;s12;s6;s1s13;s2s14;s3s4s17;s3;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;/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-29118.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=000131786-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000131786</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="41">3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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">0.000119 0.000034 0.051311 0.009231</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.408795e-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">1953.2322852375</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-3.672702"
                                 y3="-4.518089"
                                 z3="-0.220081">
                              <property dictRef="g:atomicType">
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                                 id="a37"
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                                 id="a38"
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                                 id="a39"
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                                 id="a41"
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                                 y3="-2.551955"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 Cl 2 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.08539999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19Cl2N3O2/c1-19-13-4-3-11(20(7-5-16)8-6-17)9-12(13)18-14(19)10-15(21)22-2/h3-4,9H,5-8,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,16,15,19,20,13,14,11,17,9,10,8,12,21,1,2,7,6,5,4,3/E:(5,6)(7,8)(16,17)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:41ClClOO1NNN2C3C3C3C3C3CCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s7s8;s9s10;s6s7;s5;s5;s8;s9s15;s12;s6;s1s13;s2s14;s3s4s17;s3;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.273622 3.645721 1.771268 0.000000 5.716731 2.939616 10.037831 9.183483 2.135314 6.367300 6.423902 4.986851 2.725571 5.038289 4.099733 7.048024 3.369202 1.104590 3.976356 2.654341 8.550072 7.172365 3.948738 2.181984 9.175389 10.893868 4.678091 4.230740 3.590937 0.000000 4.585770 2.988526 10.849517 10.319430 2.110708 7.522909 7.085640 6.122261 3.394542 5.795809 4.556609 7.956582 2.570221 1.104572 5.351577 3.951497 9.437427 8.518172 3.152888 2.168875 10.144161 11.748083 4.751039 3.589937 2.312956 1.769164 0.000000 8.379819 6.180616 7.348618 5.855273 4.651654 2.959363 4.527493 2.197475 3.480511 3.478167 3.979270 4.244005 5.974010 4.936847 1.095045 2.171613 5.531465 3.079648 6.619327 5.182179 6.116476 8.245498 5.071171 6.114479 6.722166 4.426871 5.978608 0.000000 6.785359 3.906629 8.824341 7.732265 2.716818 4.702412 5.288009 3.391274 2.202053 3.894561 3.459754 5.614585 4.183068 2.553730 2.145370 1.093371 7.094284 5.329130 4.972177 2.882628 7.790845 9.757408 4.394984 4.635918 4.702411 2.049009 3.597300 2.458946 0.000000 9.924936 11.028791 3.096940 2.808067 7.980696 2.814940 3.302996 4.084638 6.620751 4.279677 5.645141 2.161706 8.513224 9.096649 5.341024 6.464133 1.106777 2.980472 8.880384 9.450504 2.140242 4.387431 6.079775 7.959632 9.499373 9.045983 10.014733 5.647134 7.424221 0.000000 8.805411 11.101727 2.399748 3.333561 7.585913 3.416065 2.586316 4.335417 6.353587 3.931489 5.118873 2.114228 7.827476 8.875113 5.733982 6.582464 1.099069 4.190188 8.022413 9.381472 2.156853 3.885767 5.245093 7.177402 8.837259 8.961567 9.667813 6.327932 7.643512 1.791906 0.000000 9.810664 8.748241 5.653966 3.723888 6.685473 2.109030 4.355001 2.746404 5.322972 4.056462 5.185761 3.384752 7.796031 7.263673 2.990145 4.376191 4.102977 1.103558 8.193987 7.653003 4.295539 6.388462 6.145666 7.743278 8.710876 6.771833 8.255483 2.573711 4.938669 4.034002 5.141962 0.000000 10.205142 9.122564 5.676402 4.105676 7.089080 2.134949 4.250958 3.039862 5.707223 4.185412 5.406272 3.168248 8.097846 7.776300 3.538170 4.895389 3.649614 1.106290 8.726693 7.896434 4.325327 6.679406 6.293323 7.832394 8.965315 7.490771 8.829831 3.269219 5.534527 3.178022 4.592111 1.795533 0.000000 10.284958 10.168306 4.256751 2.363833 7.645703 2.109467 4.041196 3.404950 6.226970 4.336453 5.692072 2.750401 8.541812 8.464777 4.225684 5.585855 2.803953 1.100491 8.870920 8.879461 2.872310 5.046902 6.467129 8.294043 9.525782 8.115605 9.434462 4.113509 6.341589 2.553418 3.897242 1.775931 1.811647 0.000000 2.435846 6.674921 8.005677 8.125850 2.794374 6.173969 4.815690 5.099427 3.121380 4.082318 2.930855 5.973762 2.209198 3.893531 5.238050 4.375973 7.207465 7.504865 1.099101 5.178544 7.702672 8.796360 2.429746 2.558039 3.103418 4.267561 3.890350 6.236344 4.948673 8.086985 7.178454 7.527301 8.126748 8.090152 0.000000 2.434541 5.730409 9.724249 9.642210 2.791774 7.475658 6.414408 6.241380 3.756903 5.458262 4.178915 7.502007 2.205711 3.231091 5.997741 4.842635 8.829840 8.700683 1.100271 4.591588 9.331952 10.474599 3.883544 3.108879 2.519903 3.649759 2.744770 6.870523 5.036837 9.647514 8.878311 8.565824 9.262803 9.396052 1.808089 0.000000 6.643593 2.437040 10.407017 9.601962 2.775993 6.320826 6.466801 5.012132 3.100138 5.134611 4.333273 7.019897 3.871205 2.208091 4.033132 2.905858 8.475320 7.056742 5.161799 1.099281 9.450292 11.509578 4.945607 4.238137 3.869705 2.571630 3.102965 4.411176 2.387583 8.730848 8.823515 6.886436 7.001555 8.117398 5.569809 5.292957 0.000000 5.715251 2.436104 11.273689 10.768492 2.805257 7.567472 7.214177 6.223050 3.770657 5.964905 4.848007 8.021262 3.243606 2.206554 5.461882 4.185096 9.462133 8.500727 4.599060 1.100175 10.475713 12.395002 5.093078 3.670083 2.750379 3.108440 2.508938 6.027080 3.840487 9.827938 9.636164 8.417616 8.504999 9.515454 5.314821 4.705468 1.807294 0.000000 11.614898 14.058332 2.135027 2.706619 10.616510 5.927853 6.038700 7.072358 9.355787 7.106232 8.314888 5.241846 11.000394 11.748464 8.256413 9.303625 4.137977 5.919772 10.747767 12.557754 2.724383 1.102778 8.544722 10.626430 12.098126 11.507169 12.471759 8.521086 10.240340 4.494049 4.389472 6.419891 6.662593 4.965730 9.702846 11.349491 12.050969 13.050331 0.000000 10.224427 13.065107 2.131183 2.746061 9.490812 5.518811 5.331124 6.398141 8.332518 6.273767 7.314690 4.819068 9.807998 10.616096 7.530132 8.403608 4.138833 5.812718 9.375088 11.582371 2.735496 1.102480 7.478523 9.532833 10.911537 10.362864 11.240835 7.915661 9.332789 4.859271 4.374838 6.161614 6.741034 5.062012 8.297591 9.907160 11.202921 12.085282 1.799067 0.000000 10.802125 14.202808 2.059392 3.802495 10.453982 6.473041 5.911188 7.423291 9.320232 7.100581 8.134287 5.487627 10.597028 11.700454 8.695163 9.544496 4.461806 6.848931 10.201654 12.596249 3.310150 1.098344 8.130814 10.158885 11.682720 11.583668 12.315921 9.164767 10.547333 5.095243 4.309803 7.413263 7.625485 6.058920 9.141840 10.861803 12.206243 12.977860 1.818090 1.816409 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H19Cl2N3O2</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="-3.314328"
                                 y3="4.363656"
                                 z3="0.001303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.9045"
                                 y3="-2.556007"
                                 z3="-0.246092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.992892"
                                 y3="1.294944"
                                 z3="0.039548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.536398"
                                 y3="-0.748431"
                                 z3="-0.973707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.838841"
                                 y3="0.23893"
                                 z3="-0.047587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.486884"
                                 y3="-1.557706"
                                 z3="0.276225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.059358"
                                 y3="0.589118"
                                 z3="0.969803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.105723"
                                 y3="-1.351933"
                                 z3="0.102396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.511463"
                                 y3="-0.268686"
                                 z3="0.013345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.856523"
                                 y3="-0.008986"
                                 z3="0.534782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.441739"
                                 y3="0.539516"
                                 z3="0.488675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.00147"
                                 y3="-0.362203"
                                 z3="0.803971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.159013"
                                 y3="1.5908"
                                 z3="0.43538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.946954"
                                 y3="-0.563507"
                                 z3="-0.585987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.062156"
                                 y3="-2.16703"
                                 z3="-0.372108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.233808"
                                 y3="-1.617933"
                                 z3="-0.408018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.446331"
                                 y3="-0.154102"
                                 z3="1.175054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.202529"
                                 y3="-2.805697"
                                 z3="-0.014211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.888355"
                                 y3="2.641558"
                                 z3="-0.659157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.520488"
                                 y3="-1.497513"
                                 z3="0.497479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.356403"
                                 y3="0.063825"
                                 z3="-0.034949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.902053"
                                 y3="1.623992"
                                 z3="-1.089249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.581463"
                                 y3="1.572872"
                                 z3="0.814905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.57986"
                                 y3="1.83483"
                                 z3="1.34381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.225437"
                                 y3="1.633962"
                                 z3="0.720015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.62511"
                                 y3="-1.153767"
                                 z3="-1.462416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.747173"
                                 y3="0.110456"
                                 z3="-0.940252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.225852"
                                 y3="-3.199301"
                                 z3="-0.698826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.044435"
                                 y3="-2.257267"
                                 z3="-0.768014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.837277"
                                 y3="-1.027236"
                                 z3="1.731609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.495364"
                                 y3="0.729142"
                                 z3="1.827303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.788403"
                                 y3="-3.26119"
                                 z3="-0.930107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.103514"
                                 y3="-3.52878"
                                 z3="0.817187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.263684"
                                 y3="-2.586934"
                                 z3="-0.207018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.829164"
                                 y3="2.683384"
                                 z3="-0.949654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.526497"
                                 y3="2.493765"
                                 z3="-1.543198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.771614"
                                 y3="-2.205723"
                                 z3="0.879636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.981903"
                                 y3="-0.939948"
                                 z3="1.326095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.69953"
                                 y3="0.866574"
                                 z3="-1.169678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.333069"
                                 y3="1.65658"
                                 z3="-2.032996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.3117"
                                 y3="2.611426"
                                 z3="-0.837216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 Cl 2 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.08539999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19Cl2N3O2/c1-19-13-4-3-11(20(7-5-16)8-6-17)9-12(13)18-14(19)10-15(21)22-2/h3-4,9H,5-8,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,16,15,19,20,13,14,11,17,9,10,8,12,21,1,2,7,6,5,4,3/E:(5,6)(7,8)(16,17)/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1/rA:41ClClOO1NNN2C3C3C3C3C3CCC3C3CCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s5;s7s8;s9s10;s6s7;s5;s5;s8;s9s15;s12;s6;s1s13;s2s14;s3s4s17;s3;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3228722 0.0917170 0.0739779</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= 15931 NPrTT= 79123 LenC2= 12652 LenP2D= 38767.</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= 274 RedAO= T EigKep= 3.34D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41.</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">-1816.15610745276</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.07649441869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079613034066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.36267956690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286185148210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.32751014451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035169422389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.47913748631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151627341793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49323056551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014093079200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49649739071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003266825199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49703095658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000533565874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49708186352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050906945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49718142574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099562217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49717892324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002502501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49718230052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003377281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49718227868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49718233055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49718233667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49718233713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49718233717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1816.49718233721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1816.49718234</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.809655902978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.181932101134e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.602546730581e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720368098.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      248148 IEndB=      248148 NGot=  2818572288 MDV=  2108602491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2108602491 LenY=  2108526974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 2818571600 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=720132221.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.56D+02 9.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.64D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 5.58D-01 5.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.29D-04 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 6.54D-08 2.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.82D-12 1.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.72D-15 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 595 with 126 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 225.70 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">320.500 4.688 225.563 12.087 18.311 131.042</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">490.737 8.640 425.524 39.883 77.324 233.363</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">PT2826S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T02:13:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-100.69059 -100.68771 -18.82238 -18.77486 -14.05881 -14.03411 -13.98534 -10.04494 -9.97320 -9.96094 -9.95946 -9.95821 -9.95444 -9.95387 -9.95222 -9.94078 -9.93694 -9.93487 -9.92720 -9.91668 -9.90875 -9.90130 -9.16919 -9.16632 -6.99480 -6.99196 -6.98145 -6.98120 -6.97857 -6.97830 -1.02334 -0.94492 -0.93809 -0.88159 -0.81828 -0.77711 -0.77585 -0.76357 -0.73005 -0.69814 -0.69100 -0.67349 -0.66125 -0.65418 -0.62800 -0.58484 -0.58033 -0.55746 -0.53368 -0.52881 -0.51200 -0.48744 -0.47321 -0.46777 -0.45921 -0.44851 -0.43426 -0.42931 -0.42905 -0.42415 -0.41590 -0.40965 -0.39912 -0.39569 -0.38634 -0.38033 -0.37678 -0.37319 -0.36930 -0.36290 -0.36094 -0.35221 -0.34901 -0.34424 -0.33761 -0.33579 -0.31919 -0.31586 -0.30981 -0.27153 -0.26806 -0.26037 -0.25765 -0.25618 -0.25292 -0.24550 -0.23694 -0.21727 -0.20221 -0.16835</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.06484 -0.05058 -0.03714 -0.02626 -0.00457 0.00609 0.03125 0.06472 0.06949 0.07734 0.08136 0.08463 0.08856 0.09434 0.10119 0.10431 0.11133 0.11732 0.12161 0.12316 0.12710 0.13272 0.14398 0.14961 0.15387 0.15442 0.15686 0.16560 0.17023 0.17053 0.17434 0.18178 0.18568 0.19349 0.19768 0.20278 0.20370 0.21775 0.22543 0.22752 0.23171 0.23426 0.24440 0.24839 0.25871 0.26630 0.26898 0.27866 0.28075 0.28921 0.29147 0.30002 0.30686 0.30897 0.31555 0.32391 0.33005 0.33311 0.34533 0.35103 0.35807 0.36323 0.36834 0.37705 0.38030 0.38054 0.38607 0.39470 0.40807 0.41705 0.41915 0.42216 0.43098 0.43386 0.43777 0.45149 0.45936 0.46921 0.48232 0.48641 0.49732 0.50793 0.51663 0.52924 0.53247 0.54197 0.57141 0.58479 0.59845 0.61430 0.62383 0.63377 0.64088 0.65584 0.66133 0.67818 0.68953 0.69580 0.70451 0.71341 0.71434 0.71913 0.72541 0.73758 0.75979 0.77049 0.78536 0.80316 0.82477 0.83799 0.84994 0.86565 0.87690 0.90045 0.90705 0.92029 0.92722 0.94254 0.95269 0.95904 0.97002 0.99165 0.99732 1.01673 1.02163 1.03456 1.03702 1.04329 1.04813 1.06015 1.07528 1.08803 1.09311 1.10379 1.11079 1.13102 1.15063 1.15712 1.16004 1.18170 1.18613 1.20504 1.23658 1.25817 1.28274 1.36230 1.38328 1.44702 1.46251 1.47028 1.51933 1.57731 1.65496 1.69189 5.90204 5.90342 5.90620 5.90869 5.92209 5.92488 8.65899 8.67293 22.31121 22.39713 22.47623 22.48911 22.49231 22.52441 22.54111 22.57567 22.57968 22.60037 22.61636 22.62590 22.65620 22.74500 22.79493 31.50304 31.55600 31.57977 41.48336 41.52635 217.53258 217.54841</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.064029 -0.067028 -0.248771 -0.252464 -0.188521 -0.199979 -0.082160 0.306558 0.492051 -0.004847 -0.528073 0.199613 -0.385267 -0.390441 -0.402404 -0.365926 -0.627998 -0.658709 -0.586948 -0.585546 0.289717 -0.504543 0.254918 0.251757 0.246231 0.246392 0.247094 0.233813 0.230230 0.245389 0.288472 0.237676 0.233161 0.285778 0.299588 0.265048 0.292635 0.268363 0.241870 0.247922 0.239378</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 O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.064029 -0.067028 -0.248771 -0.252464 -0.188521 -0.199979 -0.082160 0.306558 0.492051 -0.004847 -0.273156 0.199613 0.112721 0.103045 -0.168591 -0.135695 -0.094138 0.097906 -0.022312 -0.024548 0.289717 0.224628</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.37502426e+00 -9.27727295e-01 -1.48188542e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20500160e+02 4.68816659e+00 2.25563284e+02 1.20871851e+01 1.83114509e+01 1.31041689e+02</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">-2.9851 0.0010 0.0016 0.0024 3.1469 8.2504 12.5891 21.4180 26.4951</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">12.3727 21.3716 26.4445 33.8361 39.6474 48.4932 73.6086 79.4412 97.2518 105.5005 123.9396 132.7824 147.2495 164.2032 188.1628 204.1427 208.2058 220.5861 232.8234 243.4253 274.5873 288.3239 301.8031 343.6519 355.9806 388.3626 406.2595 436.7844 495.0291 513.6613 533.8159 558.0544 604.3422 624.5246 638.4631 654.5792 670.6530 687.9721 697.5595 744.4797 758.8930 763.9239 783.6487 790.0732 792.5631 837.4440 858.9084 875.2879 895.8086 921.1419 943.2518 963.1832 970.5552 1000.1083 1034.2527 1035.3517 1040.3900 1090.6749 1104.5491 1113.0087 1122.6330 1123.7995 1149.7771 1150.5536 1158.1805 1182.1762 1214.4938 1228.7347 1233.0022 1255.7240 1256.8453 1270.5310 1285.2323 1297.4493 1310.3130 1328.1434 1352.4000 1355.1626 1375.8535 1385.6430 1394.3699 1422.1043 1436.8395 1439.3382 1452.6956 1457.3354 1458.6652 1461.5817 1463.1222 1474.5513 1482.7321 1486.6936 1494.1210 1499.1808 1505.2627 1592.6834 1632.5892 1643.7032 2982.1764 3008.5933 3008.9990 3009.1055 3014.8919 3062.7999 3063.8037 3066.1453 3071.2757 3072.6177 3112.4981 3114.9461 3122.6943 3139.1641 3149.0081 3149.9940 3155.9542 3167.3095 3173.0721</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.7466 6.8426 7.9398 13.1786 8.2977 5.3684 2.8640 1.2743 2.4869 1.3336 2.9023 3.0602 3.3552 3.9505 5.2899 6.6041 4.4442 5.0097 4.1198 3.7397 2.8745 3.7265 4.8634 5.0764 3.7657 2.8832 5.5228 3.0145 4.0498 4.2296 4.1575 4.8102 4.4629 3.9468 5.4172 6.2850 5.4443 5.3763 4.9726 5.8221 3.3382 4.8419 1.1452 1.2365 1.5236 6.6270 1.6610 3.5609 4.6907 1.3210 2.7603 4.5565 2.2883 1.4243 3.2607 2.7012 2.1387 3.3166 1.9346 1.2894 1.4083 1.3154 1.5013 1.5731 1.6977 1.8403 2.1623 1.7043 2.7662 1.1645 1.1751 1.6807 1.3141 1.3604 1.6380 2.4093 1.2849 1.5362 1.9447 2.7473 4.7441 1.1948 1.1969 1.9316 1.0500 1.1328 1.1038 1.0527 1.5691 1.5074 1.1338 2.4866 1.6829 1.2775 1.3554 7.2979 8.2995 7.8519 1.0376 1.0349 1.0600 1.0603 1.0608 1.0716 1.0674 1.0789 1.1021 1.0987 1.1048 1.0999 1.0948 1.0887 1.1117 1.1116 1.1050 1.0935 1.0914</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0004 0.0018 0.0033 0.0089 0.0077 0.0074 0.0091 0.0047 0.0139 0.0087 0.0263 0.0318 0.0429 0.0628 0.1103 0.1622 0.1135 0.1436 0.1316 0.1306 0.1277 0.1825 0.2610 0.3532 0.2812 0.2562 0.5371 0.3388 0.5847 0.6575 0.6980 0.8826 0.9604 0.9070 1.3011 1.5866 1.4427 1.4993 1.4256 1.9012 1.1327 1.6648 0.4144 0.4547 0.5639 2.7383 0.7219 1.6074 2.2178 0.6604 1.4470 2.4906 1.2700 0.8394 2.0550 1.7060 1.3639 2.3246 1.3906 0.9411 1.0457 0.9788 1.1694 1.2269 1.3417 1.5153 1.8791 1.5160 2.4778 1.0819 1.0937 1.5985 1.2789 1.3492 1.6570 2.5039 1.3847 1.6622 2.1689 3.1079 5.4345 1.4237 1.4559 2.3578 1.3055 1.4174 1.3837 1.3249 1.9790 1.9310 1.4687 3.2382 2.2135 1.6917 1.8095 10.9071 13.0334 12.4989 5.4370 5.5191 5.6543 5.6567 5.6813 5.9229 5.9033 5.9759 6.1249 6.1114 6.3059 6.2882 6.2897 6.3209 6.4953 6.4984 6.4847 6.4631 6.4742</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">2.0748 0.3878 0.6287 0.5803 0.1496 0.1504 3.8118 1.2544 2.8872 2.5915 3.7576 1.0515 0.7200 1.4635 2.2400 6.8759 0.4573 2.7128 4.4655 21.4011 9.6198 9.0050 1.5386 8.7670 6.0698 8.4169 4.4238 3.0836 7.8356 8.5870 7.6244 6.1246 1.6565 5.2745 19.3967 12.5138 61.0695 81.2702 19.1528 2.2330 0.6318 18.2858 4.7768 20.5532 41.2950 9.2965 26.1663 14.0689 0.2389 0.9806 1.6567 51.5961 20.4868 2.9968 0.5398 0.5210 0.3785 27.2876 99.4499 4.8118 38.8687 6.9299 35.8744 112.7771 76.5830 20.4947 23.6481 148.6480 59.0650 15.8415 19.6060 10.2341 11.5778 31.1632 62.1965 11.1725 3.9275 50.4244 22.6662 2.1860 20.4532 22.3682 33.4902 63.5190 16.1057 33.1579 5.6754 11.1515 21.2874 7.5141 29.4422 150.1446 39.4754 38.7428 156.7698 53.0648 170.3642 107.1644 65.0144 31.9968 30.9816 11.2571 15.7276 10.3501 4.9253 26.0471 12.3776 18.2610 24.0994 0.4596 0.2380 10.2255 8.4006 16.3350 14.0856 18.7730 13.1272</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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