<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.65902"
                        y3="1.87217"
                        z3="1.16162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86557"
                        y3="0.95479"
                        z3="-1.60371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.03474"
                        y3="-2.45286"
                        z3="0.33033"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.43812"
                        y3="-0.67156"
                        z3="-0.58583"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.99116"
                        y3="-0.6885"
                        z3="-0.43049"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.01042"
                        y3="-1.98224"
                        z3="-0.06967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.78023"
                        y3="-0.05036"
                        z3="-0.89922"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.86987"
                        y3="-1.02186"
                        z3="-0.38145"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88953"
                        y3="1.33024"
                        z3="-0.21091"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9334"
                        y3="-1.09854"
                        z3="1.14859"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94177"
                        y3="1.2230"
                        z3="1.31591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.07237"
                        y3="0.29456"
                        z3="1.7760"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.89754"
                        y3="0.10423"
                        z3="-2.42271"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.74413"
                        y3="-0.04834"
                        z3="-0.92619"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1763"
                        y3="0.22085"
                        z3="-0.34481"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.18654"
                        y3="0.95134"
                        z3="0.99348"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.72438"
                        y3="-2.03152"
                        z3="-0.80974"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.8493"
                        y3="-0.67659"
                        z3="-0.77047"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.79413"
                        y3="1.84679"
                        z3="-0.58349"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.03291"
                        y3="1.96995"
                        z3="-0.51592"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.03104"
                        y3="-1.59979"
                        z3="1.5481"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.78758"
                        y3="-1.73477"
                        z3="1.45102"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.07693"
                        y3="2.23038"
                        z3="1.75399"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.96892"
                        y3="0.85696"
                        z3="1.70096"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.05214"
                        y3="0.73294"
                        z3="1.50533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.06917"
                        y3="0.21327"
                        z3="2.87916"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.86468"
                        y3="0.52389"
                        z3="-2.71436"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.11894"
                        y3="0.78014"
                        z3="-2.81412"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7770"
                        y3="-0.85149"
                        z3="-2.94389"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.43913"
                        y3="-1.4982"
                        z3="0.01255"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.10839"
                        y3="-0.37863"
                        z3="-0.46923"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.12899"
                        y3="0.94934"
                        z3="-1.19408"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.02516"
                        y3="1.67052"
                        z3="1.05502"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.25437"
                        y3="0.25668"
                        z3="1.85292"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C10H18ClN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">229.57889999999986</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/C10H18ClN3O2/c1-10(5-3-2-4-6-10)12-9(15)14(13-16)8-7-11/h12H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,8,9,16,15,14,7,1,4,6,5,2,3/E:(3,4)(5,6)/CRV:9.3,13.2,15.1,16.1/rA:34ClO1O1NNN2CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s8;s9;s10s11;s7;s2s4s5;s5;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s15;s15;s16;s16;/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-4791.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=000262479.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">3 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">16 14 6 7 14 30 6 14 15 8 9 13 10 17 18 11 19 20 12 21 22 12 23 24 25 26 27 28 29 16 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7915 1.2166 1.1961 1.5117 1.3791 1.0205 1.3433 1.4868 1.4963 1.5489 1.5465 1.5358 1.5333 1.1063 1.109 1.5315 1.1063 1.1118 1.5342 1.1068 1.1072 1.5336 1.1068 1.1085 1.107 1.1062 1.0939 1.1028 1.0952 1.5247 1.1152 1.1199 1.1065 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 7 14 6 6 14 3 4 4 4 8 8 9 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 7 7 7 27 27 28 2 2 4 5 5 5 16 16 31 1 1 1 15 15 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">14 30 30 14 15 15 5 8 9 13 9 13 13 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 4 5 5 16 31 32 31 32 32 15 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">121.6144 116.9714 120.7717 121.082 123.9597 114.9452 118.7542 107.3082 109.713 108.3503 111.1867 109.9375 110.2576 113.2091 110.5163 107.9846 110.2495 109.2097 105.3356 112.5579 108.9487 109.7001 109.9104 109.8815 105.6026 111.4959 110.4294 109.4676 109.7221 109.8893 105.672 111.5081 109.5747 109.8466 110.0139 110.0533 105.6792 111.1163 109.8634 109.9292 109.8404 109.9716 105.9924 111.7551 111.0897 112.074 107.1244 107.7708 106.7508 126.558 117.1911 116.2411 110.2889 109.2035 108.5686 110.4788 110.7477 107.4809 108.839 107.8743 107.5703 111.427 112.4055 108.5543</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 14 14 30 30 30 7 7 30 30 14 15 6 6 15 15 6 6 6 14 14 14 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 9 9 9 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 5 5 5 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">7 7 7 7 7 7 14 14 14 14 6 6 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">8 9 13 8 9 13 2 5 2 5 3 3 2 4 2 4 16 31 32 16 31 32 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 27 28 29 27 28 29 27 28 29 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 1 33 34 1 33 34 1 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">179.8265 -59.258 61.163 -9.2973 111.6182 -127.9608 -7.6981 173.4728 -178.2313 2.9397 -179.5901 -0.9772 -158.0203 20.9223 23.2486 -157.8088 -92.3478 29.2362 146.1443 86.342 -152.074 -35.1659 69.4588 -54.7732 -169.5047 -50.5218 -174.7538 70.5147 -172.9075 62.8605 -51.871 -67.3663 170.4586 55.3091 51.1772 -70.9979 173.8526 173.3775 51.2024 -63.9471 178.3349 -62.0818 57.2411 61.3503 -179.0664 -59.7435 -61.5837 57.9996 177.3225 53.095 -69.1623 174.8992 177.4722 55.2149 -60.7235 -67.2469 170.4958 54.5573 -54.7839 -176.8269 67.4968 66.8464 -55.1967 -170.8729 -177.3573 60.5997 -55.0766 -55.4529 66.3074 -177.4237 67.2107 -171.0289 -54.76 -177.0128 -55.2524 61.0165 56.4775 -65.2963 178.4235 178.2668 56.493 -59.7872 -65.6841 172.5421 56.2619 -58.0643 -176.8985 60.9922 -178.8886 62.2773 -59.832 62.1406 -56.6936 -178.8029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 46142 LenC2= 8608 LenP2D= 28013.</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= 204 RedAO= T EigKep= 2.06D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 9 out of a maximum of 202</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="96">0.00286 0.00416 0.00449 0.00461 0.00482 0.00536 0.00584 0.00682 0.00791 0.01248 0.01806 0.01972 0.02380 0.02836 0.03584 0.03792 0.04064 0.04152 0.04432 0.04668 0.04759 0.04827 0.04922 0.05368 0.05412 0.05472 0.05514 0.05555 0.05648 0.05696 0.05782 0.06311 0.07605 0.08058 0.08109 0.08134 0.08285 0.08371 0.08497 0.08705 0.09426 0.12004 0.12054 0.12647 0.13729 0.15197 0.15260 0.15705 0.15955 0.16005 0.16026 0.16142 0.16728 0.20188 0.21508 0.21801 0.23503 0.23958 0.24667 0.24935 0.26154 0.26684 0.26966 0.27489 0.27905 0.28516 0.28659 0.28903 0.29493 0.30384 0.30595 0.31564 0.31774 0.31884 0.32506 0.32711 0.32757 0.32886 0.32908 0.32924 0.32941 0.32954 0.32989 0.32995 0.33006 0.33286 0.33437 0.34202 0.34354 0.35660 0.42827 0.44193 0.45586 0.49224 0.77179 0.98602</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.77826083D-07.</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">0.00176001 0.00000322 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000174 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">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 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 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 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">3.56352 2.38314 2.42520 2.83079 2.57351 1.93811 2.62214 2.79073 2.78775 2.94028 2.94555 2.92550 2.92699 2.09611 2.09253 2.92028 2.09582 2.08685 2.92301 2.09715 2.09182 2.92334 2.09136 2.09466 2.09800 2.09157 2.08829 2.08477 2.08908 2.89937 2.09307 2.08119 2.07883 2.07450 2.17623 2.07783 2.02901 2.04510 2.14404 2.09399 2.00141 1.85736 1.92427 1.91090 1.91123 1.92804 1.93076 1.98273 1.91217 1.86909 1.93249 1.90182 1.86046 1.97005 1.86899 1.90525 1.90953 1.93422 1.87217 1.94362 1.92739 1.90608 1.90408 1.92775 1.85286 1.94405 1.90956 1.91213 1.92352 1.91354 1.85910 1.93978 1.90468 1.92045 1.90541 1.92663 1.86519 1.91979 1.93068 1.93354 1.89135 1.89043 1.89700 2.23421 2.07127 1.97770 1.97920 1.89100 1.85256 1.88037 1.94343 1.91651 1.94059 1.84659 1.85003 1.92143 1.96459 1.93603 -3.09126 -1.02010 1.10791 0.06732 2.13849 -2.01669 -0.01141 3.13143 3.11362 -0.02673 3.11968 -0.01027 -2.99053 0.14994 0.13976 -3.00295 -1.22243 0.86417 2.92161 1.93113 -2.26546 -0.20802 1.16152 -1.00976 -3.02102 -0.91819 -3.08946 1.18246 -3.04886 1.06305 -0.94822 -1.10841 3.07229 1.05084 0.92951 -1.17297 3.08876 3.05856 0.95608 -1.06538 3.13073 -1.06362 1.04123 1.09079 -3.10355 -0.99871 -1.02835 1.06049 -3.11785 0.94473 -1.17358 3.07838 3.10499 0.98668 -1.04455 -1.13733 3.02754 0.99631 -0.97321 -3.10418 1.14694 1.10593 -1.02504 -3.05711 -3.11638 1.03583 -0.99623 -0.94770 1.15459 -3.08724 1.18414 -2.99675 -0.95540 -3.06879 -0.96650 1.07485 0.96613 -1.13572 3.10210 3.08902 0.98716 -1.05820 -1.15319 3.02813 0.98278 -1.05761 -3.09826 1.01516 3.13291 1.09227 -1.07750 1.03038 -1.01026 3.10315</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">0.00010 -0.00001 0.00028 0.00005 -0.00003 0.00000 -0.00023 -0.00001 0.00011 -0.00002 0.00002 0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00007 -0.00006 -0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00013 0.00016 -0.00003 0.00016 0.00000 -0.00001 0.00002 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 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 -0.00013 0.00007 0.00000 -0.00006 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00006 -0.00006 0.00000 -0.00002 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 -0.00005 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">-0.00020 -0.00002 -0.00008 0.00008 0.00003 -0.00001 0.00036 -0.00013 -0.00002 0.00002 0.00002 0.00003 0.00006 -0.00001 -0.00003 0.00004 -0.00003 0.00000 -0.00004 -0.00005 0.00003 -0.00003 0.00002 -0.00005 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00027 -0.00001 -0.00002 -0.00006 -0.00002 0.00011 -0.00014 0.00004 -0.00011 -0.00002 0.00012 0.00012 -0.00005 0.00010 -0.00002 -0.00002 -0.00002 0.00001 0.00008 0.00006 -0.00012 0.00007 -0.00008 -0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00006 -0.00008 -0.00001 0.00004 0.00014 -0.00004 -0.00007 -0.00006 0.00000 0.00008 0.00003 -0.00007 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00008 0.00001 -0.00006 -0.00010 -0.00004 0.00008 -0.00004 0.00011 0.00017 -0.00031 0.00032 -0.00028 -0.00003 0.00015 0.00001 0.00028 -0.00012 -0.00013 -0.00017 0.00097 0.00096 0.00103 0.00098 0.00098 0.00105 0.00023 0.00016 0.00021 0.00014 -0.00088 -0.00034 0.00002 0.00008 -0.00051 -0.00045 -0.00149 -0.00090 -0.00101 -0.00094 -0.00034 -0.00045 0.00019 -0.00001 0.00006 0.00011 -0.00008 -0.00002 0.00012 -0.00007 -0.00001 -0.00004 0.00000 0.00008 -0.00006 -0.00002 0.00006 -0.00009 -0.00005 0.00003 -0.00012 -0.00007 -0.00012 -0.00004 0.00002 -0.00003 0.00000 0.00005 0.00000 -0.00010 -0.00007 -0.00010 0.00009 0.00012 0.00009 0.00006 0.00009 0.00006 -0.00003 0.00001 -0.00003 -0.00006 -0.00003 -0.00006 -0.00015 -0.00011 -0.00014 0.00004 0.00007 0.00005 0.00006 0.00008 0.00006 -0.00008 -0.00005 -0.00007 0.00004 0.00003 0.00005 0.00009 0.00008 0.00010 0.00002 0.00000 0.00002 0.00065 0.00062 0.00102 0.00014 0.00011 0.00051 0.00013 0.00011 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">0.00075 0.00014 0.00058 0.00001 -0.00013 0.00003 -0.00097 0.00024 0.00040 -0.00008 0.00007 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00005 0.00000 0.00008 0.00012 -0.00006 0.00004 -0.00006 0.00009 0.00003 -0.00003 0.00005 -0.00003 0.00003 -0.00040 0.00021 -0.00013 0.00013 -0.00004 -0.00008 0.00031 -0.00023 -0.00038 0.00045 -0.00005 0.00004 0.00003 -0.00022 0.00020 0.00001 -0.00006 0.00004 -0.00018 -0.00016 0.00027 -0.00008 0.00007 0.00010 -0.00005 0.00024 -0.00016 0.00002 -0.00011 0.00007 0.00003 0.00000 -0.00028 0.00009 0.00011 0.00006 0.00003 -0.00020 -0.00003 0.00011 0.00005 0.00005 -0.00007 -0.00001 0.00000 -0.00002 0.00004 0.00006 -0.00021 0.00000 -0.00017 0.00001 0.00012 0.00026 0.00046 0.00002 -0.00048 0.00024 -0.00019 0.00020 -0.00069 0.00038 0.00006 0.00003 -0.00041 -0.00092 0.00053 0.00031 0.00035 0.00165 0.00156 0.00159 0.00101 0.00093 0.00096 -0.00143 0.00067 -0.00081 0.00129 0.00062 -0.00113 -0.00132 -0.00320 0.00038 -0.00150 -0.00137 -0.00222 -0.00213 -0.00316 -0.00401 -0.00393 -0.00052 -0.00017 -0.00035 -0.00028 0.00007 -0.00011 -0.00029 0.00005 -0.00012 0.00024 0.00009 -0.00005 0.00016 0.00000 -0.00013 0.00011 -0.00004 -0.00017 -0.00024 -0.00036 -0.00014 -0.00036 -0.00048 -0.00026 -0.00036 -0.00049 -0.00026 0.00027 0.00014 0.00024 -0.00013 -0.00026 -0.00016 -0.00001 -0.00014 -0.00004 0.00006 0.00004 0.00011 0.00034 0.00032 0.00040 0.00038 0.00036 0.00044 -0.00009 -0.00016 -0.00010 -0.00002 -0.00009 -0.00002 0.00017 0.00010 0.00016 -0.00009 -0.00003 -0.00011 -0.00026 -0.00019 -0.00027 -0.00010 -0.00004 -0.00012 -0.00075 -0.00059 -0.00168 -0.00019 -0.00003 -0.00112 -0.00005 0.00011 -0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00055 0.00012 0.00049 0.00009 -0.00010 0.00002 -0.00062 0.00011 0.00038 -0.00006 0.00009 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00007 -0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00002 -0.00005 0.00001 -0.00013 0.00020 -0.00016 0.00006 -0.00006 0.00003 0.00017 -0.00019 -0.00049 0.00044 0.00007 0.00015 -0.00002 -0.00013 0.00018 -0.00001 -0.00008 0.00005 -0.00010 -0.00010 0.00015 0.00000 0.00000 0.00007 -0.00004 0.00022 -0.00011 -0.00001 -0.00004 -0.00001 0.00002 0.00004 -0.00014 0.00004 0.00004 0.00000 0.00003 -0.00012 0.00000 0.00004 0.00003 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00018 0.00004 -0.00009 0.00002 0.00006 0.00016 0.00042 0.00011 -0.00053 0.00036 -0.00002 -0.00011 -0.00037 0.00011 0.00003 0.00018 -0.00040 -0.00064 0.00041 0.00019 0.00019 0.00261 0.00252 0.00262 0.00200 0.00191 0.00201 -0.00121 0.00083 -0.00060 0.00143 -0.00027 -0.00147 -0.00130 -0.00312 -0.00013 -0.00195 -0.00286 -0.00311 -0.00314 -0.00410 -0.00435 -0.00438 -0.00033 -0.00018 -0.00030 -0.00017 -0.00001 -0.00013 -0.00017 -0.00002 -0.00013 0.00020 0.00008 0.00004 0.00009 -0.00002 -0.00007 0.00002 -0.00010 -0.00014 -0.00036 -0.00043 -0.00026 -0.00040 -0.00046 -0.00029 -0.00037 -0.00043 -0.00026 0.00017 0.00007 0.00014 -0.00004 -0.00013 -0.00007 0.00005 -0.00005 0.00001 0.00003 0.00005 0.00009 0.00028 0.00030 0.00034 0.00023 0.00025 0.00029 -0.00005 -0.00010 -0.00005 0.00004 -0.00001 0.00004 0.00009 0.00004 0.00009 -0.00005 0.00000 -0.00006 -0.00016 -0.00011 -0.00017 -0.00009 -0.00004 -0.00010 -0.00010 0.00003 -0.00066 -0.00005 0.00008 -0.00061 0.00008 0.00021 -0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">3.56406 2.38325 2.42569 2.83088 2.57341 1.93813 2.62152 2.79084 2.78813 2.94022 2.94564 2.92553 2.92700 2.09612 2.09252 2.92027 2.09584 2.08685 2.92305 2.09722 2.09179 2.92335 2.09132 2.09470 2.09801 2.09155 2.08831 2.08472 2.08909 2.89924 2.09327 2.08103 2.07889 2.07444 2.17626 2.07800 2.02882 2.04461 2.14447 2.09406 2.00157 1.85734 1.92414 1.91108 1.91122 1.92796 1.93081 1.98263 1.91207 1.86923 1.93248 1.90182 1.86054 1.97002 1.86921 1.90514 1.90952 1.93418 1.87216 1.94364 1.92743 1.90594 1.90413 1.92779 1.85286 1.94408 1.90944 1.91213 1.92355 1.91357 1.85913 1.93974 1.90467 1.92045 1.90540 1.92666 1.86523 1.91960 1.93072 1.93345 1.89137 1.89049 1.89716 2.23463 2.07138 1.97718 1.97956 1.89098 1.85245 1.88000 1.94353 1.91655 1.94077 1.84619 1.84939 1.92185 1.96478 1.93621 -3.08865 -1.01757 1.11053 0.06932 2.14040 -2.01468 -0.01262 3.13226 3.11301 -0.02530 3.11941 -0.01174 -2.99183 0.14682 0.13964 -3.00490 -1.22529 0.86106 2.91847 1.92703 -2.26981 -0.21239 1.16118 -1.00994 -3.02132 -0.91835 -3.08948 1.18233 -3.04903 1.06303 -0.94835 -1.10821 3.07238 1.05087 0.92960 -1.17299 3.08869 3.05858 0.95598 -1.06552 3.13037 -1.06405 1.04097 1.09040 -3.10402 -0.99900 -1.02872 1.06005 -3.11811 0.94490 -1.17351 3.07851 3.10495 0.98655 -1.04462 -1.13729 3.02749 0.99633 -0.97318 -3.10413 1.14703 1.10620 -1.02475 -3.05677 -3.11615 1.03609 -0.99594 -0.94775 1.15449 -3.08730 1.18418 -2.99676 -0.95537 -3.06870 -0.96645 1.07494 0.96608 -1.13573 3.10204 3.08885 0.98704 -1.05837 -1.15328 3.02809 0.98267 -1.05771 -3.09823 1.01450 3.13287 1.09235 -1.07811 1.03046 -1.01005 3.10268</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">0.000275 0.000040 0.008372 0.001759</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">-9.413690e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">16 14 6 7 14 30 6 14 15 8 9 13 10 17 18 11 19 20 12 21 22 12 23 24 25 26 27 28 29 16 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8857 1.2611 1.2834 1.498 1.3618 1.0256 1.3876 1.4768 1.4752 1.5559 1.5587 1.5481 1.5489 1.1092 1.1073 1.5453 1.1091 1.1043 1.5468 1.1098 1.1069 1.547 1.1067 1.1084 1.1102 1.1068 1.1051 1.1032 1.1055 1.5343 1.1076 1.1013 1.1001 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 7 14 6 6 14 3 4 4 4 8 8 9 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 10 10 10 11 11 25 7 7 7 27 27 28 2 2 4 5 5 5 16 16 31 1 1 1 15 15 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">14 30 30 14 15 15 5 8 9 13 9 13 13 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 4 5 5 16 31 32 31 32 32 15 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">124.6888 119.0511 116.2535 117.1754 122.8442 119.977 114.6726 106.4189 110.2524 109.4862 109.5052 110.4686 110.6243 113.6018 109.5591 107.0907 110.7234 108.9662 106.5966 112.8757 107.0851 109.1628 109.4078 110.8227 107.2674 111.3613 110.4316 109.2104 109.0959 110.4518 106.1608 111.3858 109.4097 109.557 110.2094 109.6378 106.5188 111.1415 109.1302 110.0337 109.1721 110.3879 106.8674 109.9956 110.6198 110.7839 108.3666 108.3135 108.6901 128.0107 118.6752 113.3141 113.4 108.3461 106.1439 107.7373 111.3502 109.8082 111.1877 105.8017 105.9989 110.0901 112.5629 110.9261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">14 14 14 30 30 30 7 7 30 30 14 15 6 6 15 15 6 6 6 14 14 14 4 4 4 9 9 9 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 9 9 9 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 5 5 5 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">7 7 7 7 7 7 14 14 14 14 6 6 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">8 9 13 8 9 13 2 5 2 5 3 3 2 4 2 4 16 31 32 16 31 32 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 27 28 29 27 28 29 27 28 29 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 1 33 34 1 33 34 1 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-177.1164 -58.4473 63.4786 3.8574 122.5265 -115.5477 -0.6538 179.4177 178.397 -1.5314 178.7443 -0.5882 -171.3447 8.591 8.0078 -172.0564 -70.04 49.5132 167.396 110.6456 -129.8012 -11.9185 66.55 -57.8549 -173.0918 -52.6082 -177.0132 67.75 -174.6869 60.9081 -54.3287 -63.5074 176.0294 60.2084 53.257 -67.2062 176.9729 175.2424 54.7792 -61.0417 179.3774 -60.9411 59.6578 62.4979 -177.8206 -57.2217 -58.9201 60.7613 -178.6398 54.1289 -67.2412 176.3779 177.9028 56.5327 -59.8482 -65.1645 173.4654 57.0845 -55.7607 -177.8563 65.7149 63.3649 -58.7306 -175.1595 -178.5555 59.3489 -57.0799 -54.2992 66.1532 -176.886 67.8463 -171.7013 -54.7405 -175.8286 -55.3762 61.5846 55.3554 -65.0722 177.7374 176.9875 56.5599 -60.6305 -66.0731 173.4993 56.3089 -60.5969 -177.5169 58.1644 179.5026 62.5826 -61.7361 59.0364 -57.8837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.659015"
                                 y3="1.872165"
                                 z3="1.161621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.865572"
                                 y3="0.954793"
                                 z3="-1.603708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.034742"
                                 y3="-2.45286"
                                 z3="0.330328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.438122"
                                 y3="-0.671561"
                                 z3="-0.585828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.991163"
                                 y3="-0.688497"
                                 z3="-0.430492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.010415"
                                 y3="-1.982239"
                                 z3="-0.069669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.780225"
                                 y3="-0.050363"
                                 z3="-0.899224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.869865"
                                 y3="-1.021859"
                                 z3="-0.381448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.889533"
                                 y3="1.330238"
                                 z3="-0.210912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.933395"
                                 y3="-1.098541"
                                 z3="1.148588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.941772"
                                 y3="1.223002"
                                 z3="1.315913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.072365"
                                 y3="0.294563"
                                 z3="1.776002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.897541"
                                 y3="0.104227"
                                 z3="-2.422708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.744125"
                                 y3="-0.048337"
                                 z3="-0.926191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.176304"
                                 y3="0.220853"
                                 z3="-0.344808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.186542"
                                 y3="0.95134"
                                 z3="0.993476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.72438"
                                 y3="-2.031515"
                                 z3="-0.809736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.849297"
                                 y3="-0.676587"
                                 z3="-0.770468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.794134"
                                 y3="1.846793"
                                 z3="-0.583487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.032907"
                                 y3="1.969949"
                                 z3="-0.515917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.031043"
                                 y3="-1.599792"
                                 z3="1.548098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.787583"
                                 y3="-1.734774"
                                 z3="1.451015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.076933"
                                 y3="2.230376"
                                 z3="1.753985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.96892"
                                 y3="0.856962"
                                 z3="1.700962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.052142"
                                 y3="0.732943"
                                 z3="1.505331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.06917"
                                 y3="0.213274"
                                 z3="2.879161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.864683"
                                 y3="0.523885"
                                 z3="-2.714355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.118943"
                                 y3="0.780136"
                                 z3="-2.814122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.776998"
                                 y3="-0.851487"
                                 z3="-2.943889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.439128"
                                 y3="-1.4982"
                                 z3="0.012549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.108385"
                                 y3="-0.378629"
                                 z3="-0.469226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.128986"
                                 y3="0.949344"
                                 z3="-1.194081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.025157"
                                 y3="1.670524"
                                 z3="1.05502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.254374"
                                 y3="0.256675"
                                 z3="1.85292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C10H18ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">229.57889999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18ClN3O2/c1-10(5-3-2-4-6-10)12-9(15)14(13-16)8-7-11/h12H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,8,9,16,15,14,7,1,4,6,5,2,3/E:(3,4)(5,6)/CRV:9.3,13.2,15.1,16.1/rA:34ClO1O1NNN2CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s8;s9;s10s11;s7;s2s4s5;s5;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.019630 0.000000 4.614056 4.478604 0.000000 3.731234 2.319639 4.009134 0.000000 3.033502 2.311665 2.186523 2.434305 0.000000 4.061525 3.505724 1.196130 2.824824 1.343254 0.000000 4.446523 2.916655 5.519755 1.511736 3.853608 4.334658 0.000000 5.591707 4.399382 6.117089 2.465330 4.872692 4.983640 1.548939 0.000000 3.843140 3.109894 6.233238 2.500871 4.379875 5.118794 1.546538 2.553917 0.000000 5.469506 5.120885 6.174333 3.068696 5.187765 5.167817 2.573327 1.533273 2.972685 0.000000 3.662088 4.059224 6.264905 3.076841 4.708687 5.273821 2.560154 2.963409 1.531477 2.529995 0.000000 5.025162 5.231223 6.850917 3.667543 5.610200 5.867281 2.990892 2.535461 2.533681 1.534177 1.533598 0.000000 5.349964 3.004832 6.200429 2.471008 4.440648 5.016199 1.535794 2.525911 2.528875 3.908171 3.902679 4.364127 0.000000 2.980656 1.216572 3.550704 1.379117 1.486817 2.465177 2.524495 3.782250 3.057490 4.351068 3.722550 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1158 0.4975 0.8369</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4809</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4278 -113.8892 -105.4019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5002 1.1371 2.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8118 -10.6496 -2.1623 8.5002 1.1371 2.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.3462 -10.4415 -1.1906 -33.1607 26.6100 -4.7326 -0.9974 -16.7514 -6.0090 6.9447</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3167.9250 -1161.3535 -1010.9739 122.1069 -5.7129 54.4708 -77.8029 -9.3040 -86.7636 -804.4577 -710.8916 -355.5853 -9.9525 -22.7755 -12.4873</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.529971"
                                 y3="1.824774"
                                 z3="1.88863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.802051"
                                 y3="1.306372"
                                 z3="-1.439712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.847186"
                                 y3="-2.276044"
                                 z3="0.596793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.460435"
                                 y3="-0.481508"
                                 z3="-0.562321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.898664"
                                 y3="-0.451721"
                                 z3="-0.314927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.756637"
                                 y3="-1.737294"
                                 z3="0.187567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.836327"
                                 y3="-0.037654"
                                 z3="-0.954606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.820592"
                                 y3="-1.097319"
                                 z3="-0.3808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.151524"
                                 y3="1.356264"
                                 z3="-0.332312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.871107"
                                 y3="-1.122808"
                                 z3="1.167061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.177341"
                                 y3="1.332458"
                                 z3="1.212634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.178062"
                                 y3="0.279182"
                                 z3="1.743921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.940479"
                                 y3="0.018133"
                                 z3="-2.498197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.682234"
                                 y3="0.210156"
                                 z3="-0.827884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.19576"
                                 y3="0.249245"
                                 z3="-0.364327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.723597"
                                 y3="0.652359"
                                 z3="1.018751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.562926"
                                 y3="-2.098957"
                                 z3="-0.78165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.827542"
                                 y3="-0.850451"
                                 z3="-0.769729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.146308"
                                 y3="1.665535"
                                 z3="-0.712794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.415983"
                                 y3="2.092683"
                                 z3="-0.701334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.905841"
                                 y3="-1.482063"
                                 z3="1.580312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.636902"
                                 y3="-1.851951"
                                 z3="1.494533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.443212"
                                 y3="2.337704"
                                 z3="1.591555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.162081"
                                 y3="1.109009"
                                 z3="1.597297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.207716"
                                 y3="0.575022"
                                 z3="1.452609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.153766"
                                 y3="0.247714"
                                 z3="2.85002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.956315"
                                 y3="0.33413"
                                 z3="-2.797219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.216117"
                                 y3="0.740835"
                                 z3="-2.910602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.74121"
                                 y3="-0.975024"
                                 z3="-2.940962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.346481"
                                 y3="-1.374014"
                                 z3="-0.070075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.940811"
                                 y3="-0.428233"
                                 z3="-0.825534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.043548"
                                 y3="1.130016"
                                 z3="-1.007735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.667482"
                                 y3="1.207901"
                                 z3="0.915788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.846027"
                                 y3="-0.207653"
                                 z3="1.68995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H18ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">229.57889999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18ClN3O2/c1-10(5-3-2-4-6-10)12-9(15)14(13-16)8-7-11/h12H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,8,9,16,15,14,7,1,4,6,5,2,3/E:(3,4)(5,6)/CRV:9.3,13.2,15.1,16.1/rA:34ClO1O1NNN2CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s8;s9;s10s11;s7;s2s4s5;s5;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.785803 0.000000 4.311168 4.600395 0.000000 4.502069 2.358008 3.937545 0.000000 3.230579 2.357667 2.249240 2.372222 0.000000 4.022435 3.580946 1.283360 2.656076 1.387577 0.000000 5.533280 3.000462 5.417797 1.497989 3.811928 4.135544 0.000000 6.505187 4.474658 5.871012 2.445917 4.763665 4.656569 1.555930 0.000000 5.202738 3.154747 6.248520 2.508005 4.435441 5.011397 1.558720 2.543634 0.000000 6.195203 5.117448 5.861232 3.035353 5.039579 4.770012 2.598037 1.548895 2.985250 0.000000 4.781018 3.989035 6.216625 3.064100 4.704313 5.094146 2.586586 2.976008 1.545345 2.551807 0.000000 5.915356 5.199225 6.644449 3.644571 5.526864 5.553348 3.030294 2.556752 2.554335 1.546792 1.546964 0.000000 6.518675 3.209583 6.145237 2.487526 4.441446 4.895255 1.548107 2.549942 2.554642 3.949928 3.943834 4.426661 0.000000 3.660679 1.261102 3.591366 1.361843 1.476790 2.445004 2.533894 3.765523 3.096666 4.287520 3.687878 4.639055 3.115355 0.000000 2.828671 2.829101 2.724397 3.733760 1.475213 2.514359 5.074706 6.165225 5.460766 6.405822 5.703540 6.713510 5.566665 2.556213 0.000000 1.885733 3.873913 3.085723 4.614279 2.515566 3.204722 5.939950 6.917118 6.069423 6.831057 5.943164 6.949679 6.697232 3.585456 1.534281 0.000000 6.961584 4.832430 5.585765 2.661712 4.778807 4.441712 2.192448 1.109211 3.508519 2.201208 3.987537 3.523130 2.795719 3.983114 6.233030 7.094473 0.000000 7.392000 5.151106 6.960724 3.393603 5.758060 5.734628 2.158646 1.107320 2.805345 2.177177 3.379056 2.831313 2.702416 4.633179 7.120425 7.904226 1.777122 0.000000 6.246031 4.030750 7.291984 3.441852 5.485692 6.035625 2.162262 2.801728 1.109058 3.374085 2.181080 2.821069 2.712125 4.097451 6.507621 7.156840 3.810049 2.607204 0.000000 4.727604 2.466406 6.240634 2.749337 4.196449 5.052167 2.186132 3.500255 1.104315 3.993453 2.195651 3.517525 2.794203 2.821779 4.977952 5.607897 4.346467 3.805566 1.782305 0.000000 5.541359 4.922255 4.918230 2.771495 4.373533 3.926656 2.918382 2.197899 3.431412 1.109766 2.851391 2.178830 4.345806 3.919330 5.727598 6.046625 2.528079 3.100735 4.087110 4.269037 0.000000 7.190545 6.187819 6.559664 4.024761 5.989764 5.550817 3.540059 2.180070 3.979491 1.106946 3.514292 2.194187 4.724083 5.319853 7.386180 7.789408 2.528922 2.483188 4.181589 5.031347 1.772215 0.000000 5.008383 4.558943 7.089749 4.064301 5.501587 6.017934 3.534625 3.978943 2.179351 3.512611 1.106701 2.191057 4.728555 4.488715 6.323381 6.418569 5.032931 4.201948 2.501236 2.524397 3.857398 4.357467 0.000000 3.772060 3.622180 5.341705 2.772364 3.932002 4.313664 2.877786 3.395794 2.182550 2.843745 1.108444 2.185016 4.309175 3.176624 4.855712 4.940961 4.232352 4.067798 3.095707 2.513123 2.695760 3.860387 1.775112 0.000000 6.866470 5.830794 7.657195 4.383869 6.439430 6.520785 3.434172 2.842926 2.832703 2.179607 2.180302 1.110212 4.589048 5.407900 7.630127 7.943547 3.853234 2.667451 2.646654 3.838820 3.089747 2.493549 2.497964 3.095476 0.000000 5.976308 5.930518 6.888964 4.407933 6.002762 5.927983 4.036367 3.515440 3.515766 2.188739 2.193424 1.106813 5.488917 5.314442 7.116777 7.128493 4.364056 3.842203 3.834569 4.363017 2.482258 2.545459 2.541000 2.505585 1.780645 0.000000 7.367397 4.112590 7.212001 3.448108 5.509098 5.950771 2.188109 2.811859 2.787152 4.224387 4.205043 4.546883 1.105076 4.139165 6.616207 7.699619 3.183895 2.504593 2.480638 3.139724 4.854362 4.864286 4.851693 4.809521 4.436786 5.651351 0.000000 6.183909 2.560538 6.157419 2.753107 4.226296 4.957524 2.194682 3.514690 2.810929 4.779068 4.274933 5.072173 1.103211 2.867590 5.117601 6.312561 3.796149 3.732970 3.067746 2.597750 5.058192 5.655789 4.932056 4.523233 5.292898 6.097739 1.790685 0.000000 7.028998 3.731850 5.938160 2.746247 4.518693 4.754334 2.198482 2.781088 3.522545 4.263140 4.771483 5.058232 1.105491 3.426782 5.701891 6.942033 2.569254 3.013727 3.729824 3.812156 4.552594 4.902679 5.657799 5.027364 5.271599 6.084889 1.791934 1.794663 0.000000 4.726812 3.221724 3.384949 1.025602 2.439519 2.149758 2.188126 2.508851 3.283499 2.822649 3.510326 3.747198 3.220975 2.035222 3.907561 4.675176 2.438135 3.589069 4.182222 3.682433 2.273116 3.674682 4.575385 3.100119 4.585460 4.363234 4.143224 3.646567 3.216590 0.000000 3.799104 3.638390 2.575545 4.409432 2.105145 2.740553 5.791765 6.808967 6.367436 7.131276 6.684755 7.601375 6.130792 3.320523 1.107605 2.148545 6.715046 7.780019 7.390794 5.921628 6.409524 8.051796 7.365357 5.854292 8.520267 8.018705 7.213813 5.684025 6.087642 4.454896 0.000000 3.022479 2.289545 3.770186 3.882435 2.071867 3.362492 5.017914 6.304142 5.243678 6.692391 5.677033 6.855944 5.319613 2.540530 1.101317 2.190267 6.473787 7.154773 6.219975 4.572529 6.165825 7.731874 6.190263 4.947115 7.677378 7.353056 6.311422 4.681572 5.573372 4.317600 1.807323 0.000000 2.428149 4.527653 3.943743 5.597718 3.454760 4.204462 6.881084 7.941438 6.933874 7.894661 6.852389 7.943607 7.532330 4.462969 2.173404 1.100067 8.129908 8.901866 7.994812 6.356609 7.133448 8.869072 7.231535 5.870097 8.913913 8.113886 8.524799 7.033929 7.791728 5.725212 2.497436 2.518565 0.000000 2.429452 4.620914 2.543799 4.867581 2.805589 2.993745 6.269906 7.037281 6.519663 6.799325 6.235442 7.041147 7.146692 4.064929 2.202648 1.097779 7.124641 8.083741 7.627238 6.220815 5.892379 7.663950 6.785504 5.179124 8.095164 7.109869 8.167012 6.905796 7.297358 4.694168 2.526915 3.116222 1.810500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6711072 0.2891116 0.2676374</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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 46142 LenC2= 8522 LenP2D= 27629.</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= 204 RedAO= T EigKep= 2.10D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 200 200 200 200 MxSgAt= 34 MxSgA2= 34.</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">-1165.15394587103</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.25184783744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097901966406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.31007915162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058231314180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.74024362613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.569835525486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.53720481740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.796961191267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56334931459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026144497193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57349667048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010147355885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57453774423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001041073759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57466252450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124780271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57466759808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005073579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57475975312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092155039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57475970692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57475979183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57476014878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000356953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57476017853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57476018205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57476018218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57476018221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.57476018226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1165.57476018</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.161651191242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.445756760781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.765457424628e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   402653184 MDV=   183882766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882766 LenY=   183840709</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=  20910 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">-4.39005745e-01 1.95748295e-01 3.29278735e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025026490 0.025456999 0.015690974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003721838 0.048915537 -0.035686948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.106936211 -0.042751886 0.039529907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003715644 0.006088503 0.001829360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007497334 0.042205450 -0.010704821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.118224133 0.007105983 -0.029571283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005422270 -0.003944810 -0.009012705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002888912 -0.001068780 -0.002880674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004741688 0.008419758 -0.001109847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004768990 -0.005313877 0.004544050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001653235 0.005202012 0.005785688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544699 0.000790626 0.007948678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005664063 0.004704685 -0.008143012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011510715 -0.058348023 0.026022836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010321859 -0.002915684 -0.013699625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029368280 -0.013165447 0.004423973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002499298 -0.000630689 -0.001879987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001617731 0.002066417 0.000590472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002731039 -0.001932862 -0.000633516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002985199 -0.003809983 -0.000419836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002083978 -0.000089134 0.001671057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000182072 -0.000809408 -0.000325907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145348 0.000628797 -0.000106486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000841618 -0.000989424 -0.000456507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320254 0.000290635 -0.002162734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027165 -0.000446228 0.001068733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007831825 0.002317858 0.001012232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066172 0.000552131 0.001550419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000221908 -0.007522530 -0.000744030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006751360 -0.001940258 -0.000046020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006813810 0.000295172 0.003064923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003120265 -0.008089801 0.008928674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002074048 -0.002357265 -0.002014990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088598 0.001085530 -0.004063047</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.118224133</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020664755</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60543931752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547633380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037016281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547462829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001705503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547670823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002079942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547684678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547690914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547691110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547691119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547691120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60547691122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1165.60547691</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.160949559349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.362840553372e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.724401933339e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   402653184 MDV=   183882766</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882766 LenY=   183840709</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-100.692785 -18.804256 -18.756567 -14.135476 -14.091949 -14.035767 -10.047898 -9.968763 -9.964626 -9.958111 -9.904367 -9.899060 -9.892286 -9.889661 -9.888426 -9.885408 -9.171411 -6.997293 -6.983565 -6.983216 -1.068201 -0.982673 -0.894803 -0.862076 -0.781750 -0.755343 -0.712648 -0.696138 -0.674684 -0.644132 -0.615272 -0.597290 -0.559783 -0.541681 -0.525750 -0.510684 -0.491932 -0.468761 -0.450480 -0.435697 -0.420713 -0.410459 -0.403426 -0.396320 -0.393553 -0.385193 -0.374497 -0.372198 -0.371163 -0.352538 -0.345018 -0.342800 -0.335811 -0.333664 -0.327875 -0.313265 -0.303983 -0.280231 -0.270454 -0.267009 -0.266331 -0.258828 -0.252065 -0.236387 -0.228740 -0.209378 -0.125369 -0.033608 -0.014191 0.058985 0.068587 0.084070 0.089062 0.092501 0.097998 0.101752 0.107622 0.110815 0.122293 0.126281 0.128794 0.130508 0.146168 0.151599 0.161700 0.163961 0.170108 0.171681 0.177126 0.180500 0.185274 0.192996 0.198878 0.202766 0.207084 0.214396 0.219896 0.228103 0.237632 0.244431 0.245836 0.259818 0.268019 0.272881 0.279733 0.289439 0.298536 0.302993 0.307273 0.325725 0.334742 0.339819 0.343213 0.358947 0.360812 0.369297 0.379849 0.389586 0.400418 0.418168 0.426012 0.437435 0.446043 0.454404 0.464920 0.484222 0.488278 0.501644 0.504228 0.522323 0.535068 0.551028 0.565430 0.586846 0.612467 0.629480 0.640221 0.661893 0.678315 0.698720 0.711887 0.727285 0.746767 0.758699 0.774690 0.811709 0.824782 0.830827 0.837362 0.863168 0.876107 0.890983 0.913174 0.921899 0.931997 0.966364 0.977723 0.995678 1.008488 1.041231 1.059080 1.066927 1.080160 1.098958 1.109553 1.120282 1.136776 1.139673 1.146074 1.175253 1.191153 1.193160 1.208224 1.223645 1.241920 1.271186 1.294293 1.362476 1.395236 1.419782 1.439880 1.521503 1.672651 1.699028 5.900229 5.914555 5.931749 8.658737 22.362928 22.461429 22.477712 22.584286 22.591110 22.609213 22.646041 22.658114 22.676502 22.685987 31.297926 31.445321 31.528506 41.486106 41.546637 217.531589</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">137.017143 29.116818 29.117229 22.048927 22.043861 22.044342 15.959045 15.958031 15.957334 15.961475 15.956869 15.958205 15.958507 15.956917 15.958010 15.955671 21.398364 20.479630 20.497427 20.497968 2.440051 2.424677 2.399318 1.970305 2.211687 1.513124 2.153412 1.574091 1.389449 2.144220 1.417926 1.767328 1.383098 1.609846 1.455072 1.405010 1.564401 1.794535 1.586186 1.165922 1.262978 1.265973 1.221250 1.334629 1.376481 1.521836 1.445584 1.889639 1.184823 1.972462 1.693961 1.399690 1.170777 1.277480 1.252822 1.249298 1.137851 1.124316 1.438012 2.081633 1.598991 2.293923 2.264620 2.337512 1.921566 2.545239 2.505054 2.440560 2.325207 1.536565 2.222195 1.599629 1.447828 1.492405 1.213592 1.569572 1.423979 1.159276 1.292523 1.224400 1.320836 1.979562 1.000613 1.337826 1.338993 1.419865 1.365559 1.225303 1.311998 1.406182 1.280232 1.119276 1.324224 1.717108 1.636462 1.209493 1.482648 1.395591 1.500187 1.429378 1.405373 1.400464 1.797402 1.429315 1.636803 1.855632 1.432081 1.918504 2.066838 1.839756 1.792109 1.717751 1.990026 1.929811 1.789228 2.112153 2.308095 1.548989 1.794048 2.166068 2.381634 2.567062 2.301572 2.098892 2.148922 2.058294 2.266018 3.080195 2.273055 2.297186 1.893872 2.306061 2.387529 2.325585 2.896255 2.405737 2.413048 2.339385 2.743159 2.196315 2.467343 2.368751 2.705556 2.656438 2.233134 2.701777 2.639675 2.802061 2.814838 2.909681 3.021230 2.801350 2.968631 2.895139 2.983744 2.937784 2.934401 3.051462 2.980258 3.105811 2.921412 2.706675 2.801315 2.708064 2.709130 2.677045 2.675923 2.943763 2.709441 2.789452 2.790417 2.757850 3.259232 2.692701 2.917034 3.033370 2.927179 2.838595 3.133957 3.373889 3.009796 4.122233 5.058200 5.153051 16.519783 16.560249 16.524511 34.760822 57.396523 57.413716 57.416144 57.384449 57.412317 57.412880 57.395291 57.372408 57.380754 57.385606 80.084393 80.064506 80.073395 105.844858 105.844376 561.713674</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.160949559349D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2508.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 12:48:07 2018</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.005874 -0.230535 -0.217900 -0.442751 -0.191779 0.025590 0.444700 -0.526161 -0.480775 -0.423452 -0.401926 -0.382231 -0.780516 0.350002 -0.410253 -0.570765 0.222499 0.211900 0.200439 0.256807 0.195505 0.209100 0.202134 0.211111 0.193321 0.205273 0.215628 0.269752 0.220168 0.324274 0.257694 0.288127 0.271303 0.277841</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.03577 -10.04790 -9.96876 -9.96463 -9.95811 -9.90437 -9.89906 -9.89229 -9.88966 -9.88843 -9.88541 -9.17141 -6.99729 -6.98356 -6.98322 -1.06820 -0.98267 -0.89480 -0.86208 -0.78175 -0.75534 -0.71265 -0.69614 -0.67468 -0.64413 -0.61527 -0.59729 -0.55978 -0.54168 -0.52575 -0.51068 -0.49193 -0.46876 -0.45048 -0.43570 -0.42071 -0.41046 -0.40343 -0.39632 -0.39355 -0.38519 -0.37450 -0.37220 -0.37116 -0.35254 -0.34502 -0.34280 -0.33581 -0.33366 -0.32787 -0.31326 -0.30398 -0.28023 -0.27045 -0.26701 -0.26633 -0.25883 -0.25207 -0.23639 -0.22874 -0.20938</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.12537 -0.03361 -0.01419 0.05899 0.06859 0.08407 0.08906 0.09250 0.09800 0.10175 0.10762 0.11081 0.12229 0.12628 0.12879 0.13051 0.14617 0.15160 0.16170 0.16396 0.17011 0.17168 0.17713 0.18050 0.18527 0.19300 0.19888 0.20277 0.20708 0.21440 0.21990 0.22810 0.23763 0.24443 0.24584 0.25982 0.26802 0.27288 0.27973 0.28944 0.29854 0.30299 0.30727 0.32573 0.33474 0.33982 0.34321 0.35895 0.36081 0.36930 0.37985 0.38959 0.40042 0.41817 0.42601 0.43743 0.44604 0.45440 0.46492 0.48422 0.48828 0.50164 0.50423 0.52232 0.53507 0.55103 0.56543 0.58685 0.61247 0.62948 0.64022 0.66189 0.67832 0.69872 0.71189 0.72728 0.74677 0.75870 0.77469 0.81171 0.82478 0.83083 0.83736 0.86317 0.87611 0.89098 0.91317 0.92190 0.93200 0.96636 0.97772 0.99568 1.00849 1.04123 1.05908 1.06693 1.08016 1.09896 1.10955 1.12028 1.13678 1.13967 1.14607 1.17525 1.19115 1.19316 1.20822 1.22364 1.24192 1.27119 1.29429 1.36248 1.39524 1.41978 1.43988 1.52150 1.67265 1.69903 5.90023 5.91455 5.93175 8.65874 22.36293 22.46143 22.47771 22.58429 22.59111 22.60921 22.64604 22.65811 22.67650 22.68599 31.29793 31.44532 31.52851 41.48611 41.54664 217.53159</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-100.69278 -18.80426 -18.75657 -14.13548 -14.09195 -14.03577 -10.04790 -9.96876 -9.96463 -9.95811 -9.90437 -9.89906 -9.89229 -9.88966 -9.88843 -9.88541 -9.17141 -6.99729 -6.98356 -6.98322 -1.06820 -0.98267 -0.89480 -0.86208 -0.78175 -0.75534 -0.71265 -0.69614 -0.67468 -0.64413 -0.61527 -0.59729 -0.55978 -0.54168 -0.52575 -0.51068 -0.49193 -0.46876 -0.45048 -0.43570 -0.42071 -0.41046 -0.40343 -0.39632 -0.39355 -0.38519 -0.37450 -0.37220 -0.37116 -0.35254 -0.34502 -0.34280 -0.33581 -0.33366 -0.32787 -0.31326 -0.30398 -0.28023 -0.27045 -0.26701 -0.26633 -0.25883 -0.25207 -0.23639 -0.22874 -0.20938 -0.12537 -0.03361 -0.01419 0.05899 0.06859 0.08407 0.08906 0.09250 0.09800 0.10175 0.10762 0.11081 0.12229 0.12628 0.12879 0.13051 0.14617 0.15160 0.16170 0.16396 0.17011 0.17168 0.17713 0.18050 0.18527 0.19300 0.19888 0.20277 0.20708 0.21440 0.21990 0.22810 0.23763 0.24443 0.24584 0.25982 0.26802 0.27288 0.27973 0.28944 0.29854 0.30299 0.30727 0.32573 0.33474 0.33982 0.34321 0.35895 0.36081 0.36930 0.37985 0.38959 0.40042 0.41817 0.42601 0.43743 0.44604 0.45440 0.46492 0.48422 0.48828 0.50164 0.50423 0.52232 0.53507 0.55103 0.56543 0.58685 0.61247 0.62948 0.64022 0.66189 0.67832 0.69872 0.71189 0.72728 0.74677 0.75870 0.77469 0.81171 0.82478 0.83083 0.83736 0.86317 0.87611 0.89098 0.91317 0.92190 0.93200 0.96636 0.97772 0.99568 1.00849 1.04123 1.05908 1.06693 1.08016 1.09896 1.10955 1.12028 1.13678 1.13967 1.14607 1.17525 1.19115 1.19316 1.20822 1.22364 1.24192 1.27119 1.29429 1.36248 1.39524 1.41978 1.43988 1.52150 1.67265 1.69903 5.90023 5.91455 5.93175 8.65874 22.36293 22.46143 22.47771 22.58429 22.59111 22.60921 22.64604 22.65811 22.67650 22.68599 31.29793 31.44532 31.52851 41.48611 41.54664 217.53159</array>
                        <matrix cols="204"
                                dataType="xsd:double"
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                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74383 1.22404 0.97399 1.01232 1.08302 0.92619 1.79418 1.79477 1.79839 0.22830 0.22840 0.22808 0.81076 0.81691 0.86305 0.79978 0.82091 0.90356 1.13251 0.85918 0.97274 0.86110 1.29199 1.03422 1.05622 0.43859 0.26493 0.35899 1.13272 0.85889 0.98913 0.93326 1.05855 1.23484 1.00335 0.27173 0.41403 0.36077 1.15913 0.83110 0.81851 0.75624 0.95430 1.03332 1.13093 0.11434 0.23372 0.41917 1.15944 0.83070 0.84649 0.73207 0.97906 0.94456 1.08405 0.16903 0.07317 0.35388 1.16041 0.82970 0.95263 0.85008 1.06560 0.85290 0.78853 0.13546 0.12581 0.20456 1.17447 0.81399 0.73651 0.47355 0.73996 0.89053 0.89132 -0.00988 -0.03859 -0.08174 1.17429 0.81415 0.72112 0.66160 0.89752 0.88868 0.87405 0.21804 0.17759 0.09128 1.17428 0.81418 0.72097 0.65537 0.92515 0.86870 0.87004 0.20942 0.13868 0.07787 1.17429 0.81424 0.72173 0.62696 0.91429 0.88547 0.85539 0.21692 0.12349 0.08122 1.17428 0.81425 0.72160 0.63272 0.89963 0.89884 0.86036 0.16129 0.14894 0.08468 1.17430 0.81428 0.72298 0.62277 0.89002 0.85335 0.90921 0.15681 0.06430 0.17618 1.17424 0.81425 0.72325 0.72401 0.92929 0.93041 0.85438 0.22320 0.23997 0.12879 1.17448 0.81440 0.79768 0.11510 0.84373 0.84796 0.80430 0.05464 0.06435 0.12632 1.17427 0.81427 0.73435 0.61728 0.80573 0.93658 0.91234 0.09620 0.19088 0.08459 1.17444 0.81415 0.73356 0.76624 0.84819 0.87217 0.87036 0.14805 0.19140 0.13317 0.51370 0.27149 0.51271 0.27508 0.51292 0.29630 0.51097 0.23346 0.51475 0.28300 0.51423 0.27930 0.51434 0.28381 0.51254 0.27346 0.51339 0.29741 0.51504 0.27773 0.51035 0.27792 0.50732 0.23429 0.50997 0.27752 0.48352 0.17191 0.50407 0.24112 0.50081 0.21285 0.50899 0.22134 0.50758 0.19682</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.050481 -0.270477 -0.257275 -0.450762 -0.172440 0.034311 0.409889 -0.518319 -0.454668 -0.414008 -0.396590 -0.384206 -0.741786 0.357031 -0.366491 -0.551740 0.214805 0.212214 0.190775 0.255563 0.202256 0.206471 0.201853 0.213994 0.189201 0.207232 0.211733 0.258388 0.212515 0.344573 0.254819 0.286340 0.269675 0.295603</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">-4.91445592e-01 -2.80583682e-01 -2.84556997e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2491 -0.7132 -0.7233</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6100</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.8705 -114.5412 -107.2583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2041 -2.5754 2.2783</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.3528 -11.3178 -4.0350 4.2041 -2.5754 2.2783</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.6634 -33.5714 -41.7716 -40.6857 7.1823 -25.6206 -17.1979 -23.9606 -19.9710 1.5056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3469.5659 -1090.9591 -1180.4377 -0.5566 -170.1120 -51.3980 -79.6432 -188.6466 -103.5591 -872.9159 -831.0100 -380.0316 -36.9171 -89.8327 -51.4706</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1165.6054769</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.679E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.113E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.4144535,-8.41454,-2.9999135,3.1256471,-1.914742,1.6938346</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18Cl1N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4914456 -0.2805837 -0.284557</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.52997108"
                        y3="1.82477372"
                        z3="1.88862975">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000046880 0.000074272 0.000038970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018521 -0.000019678 -0.000000674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000206469 -0.000190587 0.000064741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000094394 -0.000086393 0.000006552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000085311 -0.000302098 0.000061368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000238985 0.000395833 -0.000151637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000035627 -0.000004197 -0.000033522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006879 -0.000000469 -0.000027038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008498 0.000001141 -0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012226 0.000031541 0.000023356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001282 -0.000004241 0.000003722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009466 0.000016369 0.000017488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003904 -0.000010071 -0.000037418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000073160 0.000093930 0.000028887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000055275 0.000065950 0.000029941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000080193 -0.000042467 -0.000074477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003653 0.000001636 0.000009851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000017366 0.000003529 0.000021350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016630 0.000017429 0.000001429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002717 0.000004272 -0.000025149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009778 0.000011342 0.000023860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002945 0.000014169 0.000028574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004054 0.000009973 -0.000006535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002625 0.000014038 -0.000003605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008437 0.000010368 0.000001552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004940 0.000021667 -0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003401 -0.000020664 0.000015714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000023123 -0.000031474 -0.000001868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010304 -0.000007593 0.000009896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009010 0.000004018 0.000020055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000053795 -0.000039530 -0.000039199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000020390 -0.000078094 0.000010808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000018396 0.000004413 0.000007722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000349 0.000041666 -0.000022196</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.80205099"
                        y3="1.30637249"
                        z3="-1.43971182"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.84718615"
                        y3="-2.27604359"
                        z3="0.59679261"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.46043531"
                        y3="-0.48150766"
                        z3="-0.56232147"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.89866375"
                        y3="-0.45172127"
                        z3="-0.31492736"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.75663712"
                        y3="-1.73729405"
                        z3="0.18756698"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.83632721"
                        y3="-0.03765417"
                        z3="-0.95460559"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.82059157"
                        y3="-1.09731932"
                        z3="-0.38080026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.15152405"
                        y3="1.35626411"
                        z3="-0.33231169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87110714"
                        y3="-1.12280801"
                        z3="1.16706078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.17734111"
                        y3="1.3324584"
                        z3="1.21263418"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.17806235"
                        y3="0.2791825"
                        z3="1.74392104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.94047861"
                        y3="0.01813319"
                        z3="-2.49819733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.68223375"
                        y3="0.2101563"
                        z3="-0.82788424"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.19575997"
                        y3="0.24924524"
                        z3="-0.36432721"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7235969"
                        y3="0.65235917"
                        z3="1.01875106"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.56292551"
                        y3="-2.09895666"
                        z3="-0.78164998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.82754166"
                        y3="-0.85045149"
                        z3="-0.76972868"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.14630776"
                        y3="1.66553543"
                        z3="-0.71279415"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.41598275"
                        y3="2.09268308"
                        z3="-0.70133413"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.90584089"
                        y3="-1.4820629"
                        z3="1.58031204"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.63690171"
                        y3="-1.85195083"
                        z3="1.49453273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44321218"
                        y3="2.3377043"
                        z3="1.59155543"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.1620807"
                        y3="1.10900927"
                        z3="1.59729747"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.20771571"
                        y3="0.57502247"
                        z3="1.45260882"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.15376648"
                        y3="0.24771438"
                        z3="2.85002014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.95631548"
                        y3="0.3341304"
                        z3="-2.79721917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.21611741"
                        y3="0.74083464"
                        z3="-2.91060237"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7412105"
                        y3="-0.97502445"
                        z3="-2.94096211"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.34648143"
                        y3="-1.37401448"
                        z3="-0.0700751"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.94081129"
                        y3="-0.4282325"
                        z3="-0.82553387"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.04354804"
                        y3="1.1300155"
                        z3="-1.0077351"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.66748237"
                        y3="1.20790124"
                        z3="0.91578833"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.84602711"
                        y3="-0.20765346"
                        z3="1.68995026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">229.57889999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18ClN3O2/c1-10(5-3-2-4-6-10)12-9(15)14(13-16)8-7-11/h12H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,8,9,16,15,14,7,1,4,6,5,2,3/E:(3,4)(5,6)/CRV:9.3,13.2,15.1,16.1/rA:34ClO1O1NNN2CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s8;s9;s10s11;s7;s2s4s5;s5;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s15;s15;s16;s16;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H18ClN3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.52997"
                        y3="1.82477"
                        z3="1.88863"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.80205"
                        y3="1.30637"
                        z3="-1.43971"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.84719"
                        y3="-2.27604"
                        z3="0.59679"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.46044"
                        y3="-0.48151"
                        z3="-0.56232"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.89866"
                        y3="-0.45172"
                        z3="-0.31493"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.75664"
                        y3="-1.73729"
                        z3="0.18757"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.83633"
                        y3="-0.03765"
                        z3="-0.95461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.82059"
                        y3="-1.09732"
                        z3="-0.3808"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.15152"
                        y3="1.35626"
                        z3="-0.33231"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87111"
                        y3="-1.12281"
                        z3="1.16706"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.17734"
                        y3="1.33246"
                        z3="1.21263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.17806"
                        y3="0.27918"
                        z3="1.74392"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.94048"
                        y3="0.01813"
                        z3="-2.4982"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.68223"
                        y3="0.21016"
                        z3="-0.82788"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.19576"
                        y3="0.24925"
                        z3="-0.36433"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7236"
                        y3="0.65236"
                        z3="1.01875"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.56293"
                        y3="-2.09896"
                        z3="-0.78165"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.82754"
                        y3="-0.85045"
                        z3="-0.76973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.14631"
                        y3="1.66554"
                        z3="-0.71279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.41598"
                        y3="2.09268"
                        z3="-0.70133"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.90584"
                        y3="-1.48206"
                        z3="1.58031"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6369"
                        y3="-1.85195"
                        z3="1.49453"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.44321"
                        y3="2.3377"
                        z3="1.59156"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.16208"
                        y3="1.10901"
                        z3="1.5973"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.20772"
                        y3="0.57502"
                        z3="1.45261"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.15377"
                        y3="0.24771"
                        z3="2.85002"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.95632"
                        y3="0.33413"
                        z3="-2.79722"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.21612"
                        y3="0.74084"
                        z3="-2.9106"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.74121"
                        y3="-0.97502"
                        z3="-2.94096"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.34648"
                        y3="-1.37401"
                        z3="-0.07008"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.94081"
                        y3="-0.42823"
                        z3="-0.82553"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.04355"
                        y3="1.13002"
                        z3="-1.00774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.66748"
                        y3="1.2079"
                        z3="0.91579"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.84603"
                        y3="-0.20765"
                        z3="1.68995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C10H18ClN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">229.57889999999986</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/C10H18ClN3O2/c1-10(5-3-2-4-6-10)12-9(15)14(13-16)8-7-11/h12H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,8,9,16,15,14,7,1,4,6,5,2,3/E:(3,4)(5,6)/CRV:9.3,13.2,15.1,16.1/rA:34ClO1O1NNN2CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s8;s9;s10s11;s7;s2s4s5;s5;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s15;s15;s16;s16;/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-5421.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=000262479-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">3 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000477 0.000131 0.073717 0.018796</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.169452e-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">1311.8835937798</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.529971"
                                 y3="1.824774"
                                 z3="1.88863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.802051"
                                 y3="1.306372"
                                 z3="-1.439712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.847186"
                                 y3="-2.276044"
                                 z3="0.596793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.460435"
                                 y3="-0.481508"
                                 z3="-0.562321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.898664"
                                 y3="-0.451721"
                                 z3="-0.314927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.756637"
                                 y3="-1.737294"
                                 z3="0.187567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.836327"
                                 y3="-0.037654"
                                 z3="-0.954606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.820592"
                                 y3="-1.097319"
                                 z3="-0.3808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.151524"
                                 y3="1.356264"
                                 z3="-0.332312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.871107"
                                 y3="-1.122808"
                                 z3="1.167061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.177341"
                                 y3="1.332458"
                                 z3="1.212634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.178062"
                                 y3="0.279182"
                                 z3="1.743921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.940479"
                                 y3="0.018133"
                                 z3="-2.498197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.682234"
                                 y3="0.210156"
                                 z3="-0.827884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.19576"
                                 y3="0.249245"
                                 z3="-0.364327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.723597"
                                 y3="0.652359"
                                 z3="1.018751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.562926"
                                 y3="-2.098957"
                                 z3="-0.78165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.827542"
                                 y3="-0.850451"
                                 z3="-0.769729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.146308"
                                 y3="1.665535"
                                 z3="-0.712794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.415983"
                                 y3="2.092683"
                                 z3="-0.701334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.905841"
                                 y3="-1.482063"
                                 z3="1.580312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.636902"
                                 y3="-1.851951"
                                 z3="1.494533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.443212"
                                 y3="2.337704"
                                 z3="1.591555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.162081"
                                 y3="1.109009"
                                 z3="1.597297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.207716"
                                 y3="0.575022"
                                 z3="1.452609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.153766"
                                 y3="0.247714"
                                 z3="2.85002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.956315"
                                 y3="0.33413"
                                 z3="-2.797219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.216117"
                                 y3="0.740835"
                                 z3="-2.910602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.74121"
                                 y3="-0.975024"
                                 z3="-2.940962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.346481"
                                 y3="-1.374014"
                                 z3="-0.070075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.940811"
                                 y3="-0.428233"
                                 z3="-0.825534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.043548"
                                 y3="1.130016"
                                 z3="-1.007735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.667482"
                                 y3="1.207901"
                                 z3="0.915788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.846027"
                                 y3="-0.207653"
                                 z3="1.68995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H18ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">229.57889999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18ClN3O2/c1-10(5-3-2-4-6-10)12-9(15)14(13-16)8-7-11/h12H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,8,9,16,15,14,7,1,4,6,5,2,3/E:(3,4)(5,6)/CRV:9.3,13.2,15.1,16.1/rA:34ClO1O1NNN2CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s8;s9;s10s11;s7;s2s4s5;s5;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.785804 0.000000 4.311169 4.600395 0.000000 4.502069 2.358008 3.937545 0.000000 3.230579 2.357667 2.249240 2.372222 0.000000 4.022436 3.580946 1.283361 2.656076 1.387577 0.000000 5.533280 3.000462 5.417797 1.497990 3.811928 4.135544 0.000000 6.505188 4.474658 5.871013 2.445918 4.763666 4.656569 1.555931 0.000000 5.202738 3.154747 6.248520 2.508006 4.435441 5.011397 1.558719 2.543634 0.000000 6.195203 5.117448 5.861231 3.035353 5.039580 4.770012 2.598038 1.548895 2.985250 0.000000 4.781018 3.989035 6.216624 3.064099 4.704312 5.094146 2.586586 2.976007 1.545345 2.551807 0.000000 5.915356 5.199225 6.644449 3.644571 5.526864 5.553347 3.030295 2.556752 2.554335 1.546792 1.546964 0.000000 6.518675 3.209583 6.145238 2.487526 4.441447 4.895255 1.548106 2.549942 2.554641 3.949928 3.943833 4.426661 0.000000 3.660679 1.261102 3.591366 1.361843 1.476790 2.445004 2.533894 3.765523 3.096666 4.287520 3.687878 4.639055 3.115356 0.000000 2.828671 2.829101 2.724397 3.733760 1.475212 2.514359 5.074706 6.165225 5.460766 6.405822 5.703540 6.713510 5.566666 2.556213 0.000000 1.885733 3.873913 3.085723 4.614279 2.515566 3.204722 5.939950 6.917118 6.069423 6.831057 5.943164 6.949678 6.697232 3.585456 1.534281 0.000000 6.961585 4.832430 5.585766 2.661713 4.778808 4.441712 2.192448 1.109212 3.508519 2.201208 3.987537 3.523130 2.795719 3.983115 6.233031 7.094474 0.000000 7.392001 5.151106 6.960725 3.393604 5.758061 5.734628 2.158647 1.107320 2.805345 2.177177 3.379056 2.831313 2.702415 4.633179 7.120425 7.904227 1.777122 0.000000 6.246031 4.030750 7.291984 3.441853 5.485692 6.035625 2.162262 2.801727 1.109058 3.374085 2.181080 2.821069 2.712125 4.097451 6.507621 7.156841 3.810049 2.607203 0.000000 4.727604 2.466407 6.240635 2.749337 4.196449 5.052167 2.186132 3.500254 1.104315 3.993453 2.195651 3.517525 2.794203 2.821779 4.977952 5.607897 4.346467 3.805566 1.782305 0.000000 5.541359 4.922255 4.918229 2.771495 4.373533 3.926656 2.918383 2.197898 3.431412 1.109765 2.851391 2.178830 4.345805 3.919330 5.727598 6.046626 2.528079 3.100736 4.087110 4.269037 0.000000 7.190545 6.187819 6.559664 4.024761 5.989765 5.550817 3.540060 2.180070 3.979492 1.106946 3.514292 2.194187 4.724083 5.319854 7.386180 7.789408 2.528922 2.483189 4.181589 5.031347 1.772215 0.000000 5.008383 4.558943 7.089748 4.064301 5.501586 6.017933 3.534625 3.978942 2.179351 3.512611 1.106701 2.191057 4.728554 4.488715 6.323380 6.418569 5.032931 4.201948 2.501236 2.524396 3.857397 4.357467 0.000000 3.772061 3.622180 5.341705 2.772364 3.932002 4.313664 2.877786 3.395793 2.182550 2.843744 1.108444 2.185015 4.309175 3.176624 4.855712 4.940961 4.232352 4.067798 3.095706 2.513123 2.695760 3.860386 1.775112 0.000000 6.866471 5.830794 7.657195 4.383870 6.439430 6.520785 3.434173 2.842926 2.832703 2.179607 2.180303 1.110212 4.589048 5.407900 7.630127 7.943547 3.853234 2.667450 2.646654 3.838820 3.089747 2.493549 2.497965 3.095476 0.000000 5.976308 5.930518 6.888963 4.407932 6.002762 5.927982 4.036367 3.515440 3.515766 2.188739 2.193424 1.106813 5.488916 5.314441 7.116777 7.128493 4.364056 3.842203 3.834569 4.363017 2.482258 2.545458 2.541000 2.505584 1.780646 0.000000 7.367397 4.112590 7.212000 3.448108 5.509098 5.950770 2.188109 2.811858 2.787151 4.224387 4.205042 4.546883 1.105075 4.139165 6.616207 7.699618 3.183895 2.504593 2.480638 3.139724 4.854362 4.864287 4.851693 4.809520 4.436786 5.651351 0.000000 6.183909 2.560537 6.157419 2.753108 4.226296 4.957524 2.194681 3.514690 2.810928 4.779068 4.274932 5.072173 1.103212 2.867590 5.117601 6.312560 3.796149 3.732971 3.067746 2.597750 5.058192 5.655789 4.932055 4.523232 5.292898 6.097739 1.790685 0.000000 7.028998 3.731849 5.938160 2.746248 4.518693 4.754333 2.198481 2.781088 3.522544 4.263140 4.771482 5.058231 1.105491 3.426781 5.701891 6.942033 2.569255 3.013727 3.729824 3.812156 4.552594 4.902679 5.657799 5.027363 5.271599 6.084889 1.791934 1.794663 0.000000 4.726811 3.221723 3.384949 1.025602 2.439519 2.149757 2.188126 2.508851 3.283499 2.822649 3.510325 3.747198 3.220975 2.035221 3.907560 4.675175 2.438137 3.589069 4.182222 3.682433 2.273116 3.674683 4.575385 3.100119 4.585460 4.363233 4.143224 3.646566 3.216590 0.000000 3.799105 3.638390 2.575546 4.409431 2.105145 2.740553 5.791764 6.808967 6.367436 7.131276 6.684755 7.601374 6.130792 3.320523 1.107605 2.148546 6.715046 7.780019 7.390794 5.921629 6.409524 8.051796 7.365357 5.854292 8.520267 8.018705 7.213812 5.684025 6.087641 4.454895 0.000000 3.022479 2.289545 3.770187 3.882435 2.071867 3.362492 5.017914 6.304142 5.243678 6.692391 5.677033 6.855943 5.319613 2.540530 1.101317 2.190267 6.473788 7.154773 6.219975 4.572530 6.165825 7.731875 6.190263 4.947115 7.677378 7.353056 6.311422 4.681571 5.573371 4.317600 1.807323 0.000000 2.428149 4.527652 3.943743 5.597718 3.454759 4.204462 6.881084 7.941438 6.933874 7.894661 6.852389 7.943606 7.532330 4.462969 2.173403 1.100067 8.129908 8.901866 7.994812 6.356608 7.133448 8.869072 7.231534 5.870097 8.913913 8.113885 8.524798 7.033928 7.791727 5.725211 2.497436 2.518565 0.000000 2.429452 4.620914 2.543800 4.867580 2.805588 2.993745 6.269906 7.037281 6.519662 6.799324 6.235442 7.041147 7.146692 4.064928 2.202648 1.097779 7.124641 8.083741 7.627238 6.220815 5.892379 7.663950 6.785503 5.179124 8.095164 7.109868 8.167011 6.905795 7.297357 4.694168 2.526915 3.116221 1.810499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H18ClN3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.690387"
                                 y3="2.063156"
                                 z3="-0.248331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.499633"
                                 y3="-0.516199"
                                 z3="-1.945339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.579864"
                                 y3="-1.607472"
                                 z3="2.010087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.738875"
                                 y3="-0.840042"
                                 z3="0.03492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.629406"
                                 y3="-0.971226"
                                 z3="0.073363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.478769"
                                 y3="-1.408999"
                                 z3="1.381428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.125633"
                                 y3="-0.649864"
                                 z3="-0.498658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.085796"
                                 y3="-0.768024"
                                 z3="0.719967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.268351"
                                 y3="0.7643"
                                 z3="-1.138484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.927827"
                                 y3="0.380101"
                                 z3="1.747552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.08625"
                                 y3="1.907825"
                                 z3="-0.115115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.068052"
                                 y3="1.764353"
                                 z3="1.07172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.434137"
                                 y3="-1.753151"
                                 z3="-1.539915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.397273"
                                 y3="-0.752569"
                                 z3="-0.710822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.948091"
                                 y3="-0.738038"
                                 z3="-0.545462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.681777"
                                 y3="0.482575"
                                 z3="0.02535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.946146"
                                 y3="-1.754009"
                                 z3="1.208519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.119222"
                                 y3="-0.755556"
                                 z3="0.322433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.284808"
                                 y3="0.821825"
                                 z3="-1.578391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.546105"
                                 y3="0.861333"
                                 z3="-1.968216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.939167"
                                 y3="0.318863"
                                 z3="2.247932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.685173"
                                 y3="0.261019"
                                 z3="2.546035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.236762"
                                 y3="2.880918"
                                 z3="-0.620312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.043759"
                                 y3="1.906173"
                                 z3="0.261525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.107741"
                                 y3="1.884807"
                                 z3="0.701439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.896248"
                                 y3="2.567618"
                                 z3="1.813533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.459979"
                                 y3="-1.627356"
                                 z3="-1.931086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.729651"
                                 y3="-1.695865"
                                 z3="-2.386965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.357395"
                                 y3="-2.756674"
                                 z3="-1.082573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.613845"
                                 y3="-1.066968"
                                 z3="1.027257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.581277"
                                 y3="-1.628244"
                                 z3="-0.362712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.764056"
                                 y3="-0.626319"
                                 z3="-1.625532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.635067"
                                 y3="0.63163"
                                 z3="-0.503013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.841383"
                                 y3="0.409336"
                                 z3="1.108992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H18ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">229.57889999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18ClN3O2/c1-10(5-3-2-4-6-10)12-9(15)14(13-16)8-7-11/h12H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,8,9,16,15,14,7,1,4,6,5,2,3/E:(3,4)(5,6)/CRV:9.3,13.2,15.1,16.1/rA:34ClO1O1NNN2CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;s7;s8;s9;s10s11;s7;s2s4s5;s5;s1s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6711072 0.2891116 0.2676374</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= 9316 NPrTT= 46142 LenC2= 8522 LenP2D= 27629.</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= 204 RedAO= T EigKep= 2.10D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 200 200 201 201 201 MxSgAt= 34 MxSgA2= 34.</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">-1165.16794979430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.23772878350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069778989206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.24582897213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008100188630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1164.66050684695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.585322125177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56906653026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.908559683310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.56910872293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042192670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.50137324200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.067735480931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60014978890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098776546895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60503721453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004887425629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60522086654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183652013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60522457424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003707697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544512041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220546174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544373621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001384199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544566407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001927854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544581942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544613569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544614843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544614933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544614939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1165.60544614939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1165.60544615</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.160949708087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.362840326461e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.724401578444e+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=223078219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146254 IEndB=      146254 NGot=   402653184 MDV=   183882426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   183882426 LenY=   183840369</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=  20910 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652636 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=222941975.</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= 20910 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.11D-15 1.00D-09 XBig12= 2.43D+02 7.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.11D-15 1.00D-09 XBig12= 1.14D+02 2.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.11D-15 1.00D-09 XBig12= 6.24D-01 7.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.11D-15 1.00D-09 XBig12= 2.50D-04 1.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 9.11D-15 1.00D-09 XBig12= 3.53D-08 1.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.11D-15 1.00D-09 XBig12= 3.77D-12 1.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.11D-15 1.00D-09 XBig12= 8.21D-16 3.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 472 with 105 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 141.69 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">161.320 -8.848 128.062 5.896 -6.233 135.686</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">254.141 -24.555 206.415 26.549 -39.060 295.475</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">PT2175.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 12:57:39 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-100.69278 -18.80427 -18.75657 -14.13548 -14.09195 -14.03579 -10.04791 -9.96877 -9.96463 -9.95812 -9.90437 -9.89905 -9.89228 -9.88966 -9.88842 -9.88541 -9.17141 -6.99729 -6.98356 -6.98321 -1.06821 -0.98268 -0.89481 -0.86209 -0.78175 -0.75534 -0.71265 -0.69614 -0.67469 -0.64414 -0.61527 -0.59729 -0.55979 -0.54168 -0.52576 -0.51069 -0.49194 -0.46877 -0.45048 -0.43568 -0.42071 -0.41046 -0.40343 -0.39632 -0.39355 -0.38520 -0.37450 -0.37220 -0.37116 -0.35255 -0.34502 -0.34280 -0.33581 -0.33366 -0.32788 -0.31326 -0.30399 -0.28023 -0.27045 -0.26701 -0.26633 -0.25883 -0.25206 -0.23639 -0.22875 -0.20938</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.12538 -0.03362 -0.01419 0.05898 0.06859 0.08406 0.08906 0.09251 0.09799 0.10174 0.10762 0.11082 0.12229 0.12628 0.12880 0.13050 0.14619 0.15159 0.16170 0.16396 0.17010 0.17164 0.17710 0.18050 0.18528 0.19300 0.19887 0.20277 0.20707 0.21439 0.21987 0.22810 0.23765 0.24441 0.24583 0.25983 0.26802 0.27288 0.27973 0.28942 0.29849 0.30300 0.30727 0.32576 0.33476 0.33980 0.34325 0.35896 0.36082 0.36929 0.37985 0.38959 0.40044 0.41819 0.42600 0.43743 0.44605 0.45438 0.46491 0.48423 0.48829 0.50164 0.50423 0.52234 0.53506 0.55103 0.56542 0.58684 0.61243 0.62943 0.64020 0.66191 0.67831 0.69870 0.71192 0.72726 0.74673 0.75871 0.77467 0.81170 0.82480 0.83087 0.83737 0.86318 0.87609 0.89097 0.91320 0.92188 0.93200 0.96636 0.97772 0.99568 1.00850 1.04123 1.05908 1.06693 1.08015 1.09897 1.10954 1.12027 1.13677 1.13969 1.14607 1.17526 1.19114 1.19316 1.20824 1.22365 1.24192 1.27116 1.29429 1.36249 1.39526 1.41981 1.43989 1.52148 1.67265 1.69907 5.90023 5.91456 5.93173 8.65874 22.36291 22.46142 22.47771 22.58428 22.59111 22.60922 22.64604 22.65811 22.67651 22.68599 31.29792 31.44532 31.52849 41.48610 41.54663 217.53159</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.050497 -0.270438 -0.257253 -0.450933 -0.172539 0.034321 0.409899 -0.518247 -0.454550 -0.413789 -0.396332 -0.384467 -0.741810 0.357079 -0.366232 -0.552005 0.214815 0.212166 0.190674 0.255542 0.202186 0.206445 0.201827 0.213908 0.189209 0.207261 0.211741 0.258396 0.212526 0.344610 0.254837 0.286275 0.269709 0.295666</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.050497 -0.270438 -0.257253 -0.106323 -0.172539 0.034321 0.409899 -0.091266 -0.008334 -0.005158 0.019403 0.012002 -0.059147 0.357079 0.174880 0.013370</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.41482336e-01 -3.24910655e-01 4.87382291e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61320397e+02 -8.84820195e+00 1.28061834e+02 5.89570420e+00 -6.23294951e+00 1.35685782e+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">-19.4290 -5.3013 -0.0010 0.0005 0.0008 8.8890 25.4571 35.7091 54.9386</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">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="96">23.0768 35.1795 54.9056 65.4476 93.5750 101.3963 159.6082 182.4247 191.4745 220.4077 229.3677 239.9362 271.2475 296.1327 318.6267 331.5433 344.0071 360.4496 393.5303 444.8799 467.4528 474.3862 486.9572 512.2286 559.0390 609.7054 653.3719 708.4758 719.4825 759.9002 775.0534 798.3117 832.6422 848.7616 872.4525 893.4856 912.6878 929.7626 938.4698 965.2713 984.8953 1001.7439 1026.9373 1049.4084 1056.7637 1094.1716 1103.0534 1130.3070 1147.1486 1151.3485 1180.4713 1193.0119 1223.2652 1249.0270 1260.7888 1271.2894 1280.9836 1291.5672 1318.1444 1323.2436 1339.2242 1341.6917 1345.1781 1351.2631 1358.6228 1368.5598 1383.8367 1428.4811 1452.2636 1454.9546 1460.3581 1464.8108 1465.7497 1471.0593 1475.4042 1485.3449 1495.8228 1674.5549 2964.6151 2967.3373 2974.7640 2979.4005 2981.7131 2985.7981 3005.0280 3027.8040 3032.8937 3038.9716 3045.6162 3062.0929 3070.2551 3079.6646 3096.7607 3104.8850 3159.4743 3484.2617</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.3205 6.8516 8.5842 4.9453 6.4846 4.4239 3.2610 3.0300 3.8376 5.7486 1.0425 3.4555 2.1375 3.3611 5.7190 2.5767 2.4816 2.8740 2.8761 2.9514 2.9802 2.5970 6.3286 3.2080 2.0214 4.8780 1.1390 10.6928 3.5433 3.9791 1.5600 3.1569 2.7363 1.6177 2.1711 2.3319 2.3023 1.6313 2.0322 2.2035 1.5536 2.8824 1.5800 1.9274 1.8284 1.2467 1.5207 2.6221 1.6718 2.9123 2.3303 1.3989 2.7556 1.8201 1.3501 1.3820 1.5396 1.5787 1.2892 1.3890 1.3686 1.4720 1.6391 4.4177 1.4442 1.3733 1.2249 1.0925 1.0982 1.0945 1.1056 1.1031 1.1057 1.0790 1.1076 1.0584 1.5182 9.7256 1.0661 1.0606 1.0630 1.0631 1.0501 1.0501 1.0639 1.0971 1.0957 1.1008 1.1012 1.0989 1.0582 1.0995 1.0998 1.0974 1.1097 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0017 0.0050 0.0152 0.0125 0.0335 0.0268 0.0489 0.0594 0.0829 0.1645 0.0323 0.1172 0.0927 0.1737 0.3421 0.1669 0.1730 0.2200 0.2624 0.3442 0.3837 0.3443 0.8842 0.4959 0.3722 1.0684 0.2865 3.1622 1.0807 1.3538 0.5521 1.1854 1.1177 0.6866 0.9737 1.0968 1.1299 0.8309 1.0545 1.2096 0.8879 1.7042 0.9818 1.2506 1.2030 0.8794 1.0902 1.9737 1.2962 2.2746 1.9133 1.1731 2.4295 1.6730 1.2645 1.3160 1.4885 1.5516 1.3198 1.4329 1.4462 1.5612 1.7475 4.7526 1.5706 1.5155 1.3820 1.3134 1.3646 1.3651 1.3892 1.3945 1.3997 1.3757 1.4206 1.3758 2.0014 16.0681 5.5204 5.5024 5.5422 5.5601 5.5008 5.5157 5.6605 5.9258 5.9383 5.9897 6.0182 6.0706 5.8771 6.1441 6.2139 6.2334 6.5265 7.7003</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.2427 1.5271 1.3163 0.7570 3.7583 3.9617 1.7186 4.7484 4.3352 5.4577 0.0462 4.3938 0.9058 13.7572 3.1688 2.3997 7.9576 6.3884 0.8121 0.4090 6.1377 2.7588 2.7188 4.9016 2.5306 16.1542 77.9013 25.5936 13.3175 39.5355 5.5926 4.8235 4.1112 7.4786 10.3910 52.4683 46.5330 17.9976 106.4849 7.6535 4.8048 13.9099 4.2632 39.6082 29.6080 1.0859 0.6870 11.5211 0.4799 30.0892 27.9464 9.5149 27.2105 19.6160 7.0278 0.9925 28.7090 4.5853 50.8121 8.2665 0.3981 2.6880 34.6355 87.1324 7.3166 21.3726 15.8416 33.0362 12.2311 13.1045 29.9237 57.8351 42.2548 32.7667 20.9034 24.6047 258.0486 206.7215 27.0768 29.1194 39.7812 17.0858 4.8092 60.4518 10.9221 47.1907 54.5116 11.5269 97.8830 20.0133 19.8093 43.3952 15.6576 2.0592 3.8932 37.3984</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">17 8 8 7 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">-0.06 0.03 0.20 -0.04 0.01 -0.02 0.07 -0.12 -0.12 0.01 0.01 0.02 0.01 -0.01 -0.06 0.05 -0.10 -0.08 -0.01 -0.04 0.05 0.04 0.07 0.09 -0.04 -0.09 -0.07 0.07 0.16 -0.02 0.00 0.00 -0.19 0.04 0.10 -0.14 -0.03 -0.13 0.15 -0.01 0.01 -0.02 -0.01 0.06 -0.07 -0.01 0.03 0.01 0.06 0.11 0.17 0.02 0.03 0.12 -0.06 -0.14 -0.04 -0.07 -0.16 -0.11 0.09 0.21 -0.05 0.10 0.23 0.02 -0.03 -0.05 -0.27 0.01 0.04 -0.22 0.03 0.07 -0.11 0.07 0.17 -0.21 -0.04 -0.17 0.17 -0.05 -0.20 0.13 -0.01 -0.09 0.23 0.04 -0.01 0.01 0.01 0.05 -0.16 -0.04 0.14 -0.06 -0.04 0.10 -0.02 0.04 -0.07 -0.01 0.30 0.01 0.02 -0.04 0.13 0.02 0.00 -0.02 -0.04 -0.02 0.08 0.03 -0.02 0.07 -0.01 -0.01 0.06 -0.01 -0.04 -0.03 0.03 -0.02 -0.06 0.04 -0.14 -0.06 -0.01 -0.10 -0.02 0.00 -0.24 -0.01 -0.05 -0.22 -0.05 -0.04 0.03 -0.08 0.06 -0.03 0.10 0.02 -0.02 -0.01 -0.04 0.12 -0.11 -0.03 0.06 -0.03 0.07 -0.02 -0.16 0.05 -0.14 -0.15 -0.02 -0.15 -0.03 -0.01 -0.09 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</module>
