<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260445</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-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="4.7059"
                        y3="-1.04405"
                        z3="1.21504"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.19489"
                        y3="1.48987"
                        z3="-0.40332"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.10808"
                        y3="-0.57528"
                        z3="-0.29527"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.41722"
                        y3="-0.42318"
                        z3="-0.84813"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.23459"
                        y3="-0.12575"
                        z3="-0.06007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.28071"
                        y3="-1.08806"
                        z3="-0.07242"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.52019"
                        y3="1.22282"
                        z3="0.20666"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.58659"
                        y3="-0.65972"
                        z3="0.19299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.66614"
                        y3="0.3761"
                        z3="-0.84444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02684"
                        y3="-2.53446"
                        z3="-0.35757"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.22274"
                        y3="0.27292"
                        z3="-0.48461"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83309"
                        y3="1.61998"
                        z3="0.46558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86786"
                        y3="0.68314"
                        z3="0.46117"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.25717"
                        y3="0.55998"
                        z3="0.55122"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.21467"
                        y3="-1.5722"
                        z3="-0.49113"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.71804"
                        y3="1.97009"
                        z3="0.20777"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.39014"
                        y3="-0.13657"
                        z3="-1.52049"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.45372"
                        y3="1.38243"
                        z3="-1.29073"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.39972"
                        y3="-1.38515"
                        z3="0.1894"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.56653"
                        y3="-2.68091"
                        z3="-1.34471"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.37936"
                        y3="-2.99024"
                        z3="0.40462"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.95642"
                        y3="-3.12232"
                        z3="-0.36295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.54626"
                        y3="-1.38245"
                        z3="-0.51871"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.04455"
                        y3="2.66883"
                        z3="0.67099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.89007"
                        y3="0.99408"
                        z3="0.66401"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5343"
                        y3="1.02549"
                        z3="1.25151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.16923"
                        y3="1.1853"
                        z3="0.53189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C10H13ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.57279999999992</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/C10H13ClN2O/c1-8-4-2-3-5-9(8)13-10(14)12-7-6-11/h2-5,12-13H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,8,7,14,9,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:27ClO1NNC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s3;s7;s9;s9;s8;s10;s10;s10;s4;s12;s13;s14;s14;/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-14231.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=000260445.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">000260445</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">14 11 5 11 15 9 11 23 6 7 8 10 12 16 13 19 14 17 18 20 21 22 13 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.793 1.22 1.4353 1.4134 1.0215 1.4828 1.4295 1.0224 1.4215 1.4041 1.3997 1.4959 1.3959 1.0963 1.398 1.0897 1.5268 1.1154 1.1212 1.099 1.099 1.0999 1.3959 1.0895 1.0875 1.1089 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 5 11 9 9 11 3 3 6 5 5 8 5 5 12 6 6 13 4 4 4 14 14 17 6 6 6 20 20 21 2 2 3 7 7 13 8 8 12 1 1 1 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">11 15 15 11 23 23 6 7 7 8 10 10 12 16 16 13 19 19 14 17 18 17 18 18 20 21 22 21 22 22 3 4 4 13 24 24 12 25 25 9 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">124.8701 115.7641 118.5327 116.1475 113.4926 118.711 118.3587 121.4819 120.1443 118.5411 122.0949 119.364 119.9895 120.4013 119.6084 121.2008 119.4605 119.3387 113.1574 107.3047 108.8593 110.9872 109.2158 107.1142 111.7863 111.6392 111.9795 108.7177 106.1635 106.2394 124.868 121.4503 113.6289 120.3775 119.4349 120.1876 119.746 119.9694 120.2845 109.1212 107.7517 107.8116 112.0551 111.7983 108.1355</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">11 11 15 15 5 5 15 15 11 11 11 23 23 23 9 9 23 23 3 3 7 7 3 3 6 6 5 5 10 10 5 5 5 8 8 8 5 5 16 16 6 6 19 19 4 4 4 17 17 17 18 18 18 7 7 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 5 5 5 11 11 11 11 9 9 9 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">6 7 6 7 2 4 2 4 14 17 18 14 17 18 2 3 2 3 8 10 8 10 12 16 12 16 13 19 13 19 20 21 22 20 21 22 13 24 13 24 12 25 12 25 1 26 27 1 26 27 1 26 27 8 25 8 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">171.4272 -9.9809 2.0754 -179.3327 3.9838 -173.397 173.0651 -4.3157 80.1674 -157.0623 -41.459 -62.6686 60.1017 175.705 12.174 -170.345 152.9991 -29.5199 178.2628 -1.6777 -0.3485 179.7109 -178.317 2.0206 0.25 -179.4124 0.2097 -179.8744 -179.8481 0.0678 -58.8072 63.2225 -177.7941 121.2527 -116.7176 2.2658 -0.0058 -179.9729 179.6593 -0.3078 0.0299 179.9518 -179.8862 0.0358 62.6336 -56.6175 -178.2007 -58.0692 -177.3202 61.0965 -175.9405 64.8084 -56.7748 -0.1349 179.9433 179.8319 -0.0898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 32717 LenC2= 5865 LenP2D= 19365.</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= 174 RedAO= T EigKep= 6.32D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 14 out of a maximum of 139</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="75">0.00179 0.00347 0.00447 0.00687 0.00898 0.01311 0.01367 0.01489 0.01574 0.01728 0.01899 0.02088 0.02103 0.02117 0.02129 0.02143 0.02145 0.04119 0.05310 0.05537 0.05778 0.05905 0.07008 0.07260 0.09495 0.12861 0.15659 0.15846 0.15941 0.15996 0.16000 0.16000 0.16003 0.16014 0.16029 0.16108 0.16234 0.21063 0.22009 0.22080 0.22457 0.22603 0.22843 0.23569 0.24542 0.25013 0.25254 0.27730 0.29838 0.31738 0.32080 0.32732 0.33040 0.33168 0.33674 0.33719 0.33802 0.34042 0.34834 0.34863 0.35002 0.35570 0.36494 0.40268 0.41395 0.41493 0.42916 0.43858 0.44111 0.44394 0.45697 0.46191 0.50839 0.54918 0.82127</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.63189981D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00087503 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000105 0.00000084</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">3.60119 2.39821 2.69272 2.65079 1.92985 2.76220 2.64801 1.93092 2.70656 2.68309 2.67115 2.87387 2.66553 2.06229 2.67066 2.07267 2.88881 2.09103 2.09207 2.09692 2.09667 2.08309 2.66850 2.07073 2.06947 2.07730 2.07884 2.23742 2.00818 2.03750 2.10843 2.04288 2.12569 2.04467 2.13829 2.10022 2.06608 2.11535 2.10175 2.08990 2.07687 2.11641 2.12359 2.07014 2.08946 1.97302 1.93124 1.85751 1.91520 1.89602 1.88789 1.95958 1.95988 1.92979 1.88211 1.86351 1.86373 2.18111 2.12804 1.97402 2.10739 2.07825 2.09755 2.07918 2.09812 2.10588 1.91735 1.83465 1.83220 1.96459 1.95938 1.94646 -3.13701 0.00370 0.01818 -3.12429 -0.03104 3.11648 3.09675 -0.03891 1.97120 -2.15587 -0.10874 -1.05323 1.10288 -3.13317 0.01406 -3.13326 3.03286 -0.11446 3.13965 -0.00258 -0.00108 3.13988 -3.13846 0.00600 0.00222 -3.13651 -0.00056 3.14143 -3.14152 0.00047 -1.06390 1.06043 3.14010 2.07705 -2.08181 -0.00214 -0.00173 3.14118 3.13693 -0.00335 0.00104 -3.14107 -3.14095 0.00012 1.09486 -0.94306 3.12656 -1.07007 -3.10799 0.96163 -3.13075 1.11451 -1.09905 0.00012 -3.14095 3.14038 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">0.00001 -0.00006 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">0.00020 -0.00008 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00009 0.00005 -0.00005 0.00005 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00006 -0.00008 0.00009 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00007 -0.00007 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00009 -0.00003 0.00009 0.00008 0.00001 -0.00037 -0.00049 -0.00055 -0.00067 0.00009 0.00011 0.00026 0.00029 0.00073 0.00064 0.00066 0.00006 -0.00003 -0.00001 0.00021 0.00018 0.00091 0.00088 -0.00023 -0.00016 -0.00011 -0.00005 0.00019 0.00027 0.00007 0.00015 0.00008 0.00001 0.00001 -0.00006 0.00098 0.00101 0.00097 0.00105 0.00108 0.00104 0.00001 0.00000 -0.00007 -0.00008 0.00000 -0.00002 0.00007 0.00005 0.00018 0.00030 0.00014 0.00022 0.00033 0.00018 0.00016 0.00028 0.00012 -0.00005 -0.00003 -0.00004 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00004 -0.00004 0.00000 0.00008 -0.00002 0.00005 0.00007 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00005 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 -0.00010 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00001 -0.00009 0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 0.00006 -0.00001 -0.00003 -0.00003 -0.00003 -0.00038 -0.00024 -0.00036 -0.00022 0.00055 0.00045 0.00053 0.00043 0.00004 0.00008 0.00000 -0.00013 -0.00009 -0.00017 0.00002 0.00012 0.00020 0.00030 0.00005 0.00011 -0.00009 -0.00003 -0.00007 -0.00016 0.00007 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00078 0.00078 0.00082 0.00084 0.00083 0.00088 0.00001 -0.00001 0.00010 0.00008 0.00008 0.00003 0.00007 0.00002 -0.00012 -0.00020 -0.00011 -0.00017 -0.00026 -0.00016 -0.00004 -0.00013 -0.00003 -0.00009 -0.00004 -0.00007 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">0.00016 -0.00012 0.00004 0.00010 -0.00002 0.00002 0.00004 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00006 0.00003 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00008 0.00009 -0.00007 0.00007 -0.00002 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00005 0.00006 -0.00002 -0.00075 -0.00073 -0.00091 -0.00089 0.00064 0.00056 0.00080 0.00072 0.00077 0.00072 0.00066 -0.00007 -0.00013 -0.00018 0.00023 0.00030 0.00111 0.00118 -0.00018 -0.00006 -0.00020 -0.00008 0.00012 0.00011 0.00014 0.00014 0.00009 0.00003 -0.00003 -0.00009 0.00176 0.00179 0.00179 0.00188 0.00191 0.00191 0.00003 0.00000 0.00004 0.00000 0.00008 0.00001 0.00014 0.00006 0.00007 0.00009 0.00004 0.00005 0.00007 0.00002 0.00012 0.00015 0.00009 -0.00014 -0.00006 -0.00011 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">3.60135 2.39809 2.69275 2.65089 1.92983 2.76222 2.64805 1.93091 2.70659 2.68309 2.67118 2.87386 2.66554 2.06228 2.67066 2.07268 2.88880 2.09103 2.09207 2.09692 2.09669 2.08310 2.66851 2.07073 2.06948 2.07729 2.07885 2.23741 2.00814 2.03757 2.10847 2.04288 2.12574 2.04467 2.13830 2.10022 2.06608 2.11537 2.10173 2.08991 2.07689 2.11638 2.12359 2.07015 2.08945 1.97304 1.93130 1.85749 1.91512 1.89611 1.88782 1.95965 1.95986 1.92980 1.88210 1.86345 1.86374 2.18111 2.12803 1.97403 2.10739 2.07825 2.09754 2.07918 2.09813 2.10588 1.91732 1.83462 1.83217 1.96465 1.95944 1.94644 -3.13776 0.00297 0.01727 -3.12518 -0.03041 3.11704 3.09755 -0.03818 1.97198 -2.15515 -0.10808 -1.05330 1.10276 -3.13336 0.01429 -3.13296 3.03397 -0.11328 3.13947 -0.00263 -0.00128 3.13980 -3.13834 0.00611 0.00236 -3.13637 -0.00047 3.14146 -3.14156 0.00038 -1.06214 1.06222 -3.14130 2.07893 -2.07989 -0.00023 -0.00171 3.14117 3.13696 -0.00334 0.00112 -3.14107 -3.14081 0.00018 1.09493 -0.94297 3.12660 -1.07002 -3.10791 0.96165 -3.13063 1.11466 -1.09896 -0.00002 -3.14101 3.14027 -0.00072</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">0.000058 0.000008 0.003558 0.000875</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">-6.285104e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">14 11 5 11 15 9 11 23 6 7 8 10 12 16 13 19 14 17 18 20 21 22 13 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.9057 1.2691 1.4249 1.4027 1.0212 1.4617 1.4013 1.0218 1.4323 1.4198 1.4135 1.5208 1.4105 1.0913 1.4133 1.0968 1.5287 1.1065 1.1071 1.1096 1.1095 1.1023 1.4121 1.0958 1.0951 1.0993 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 5 11 9 9 11 3 3 6 5 5 8 5 5 12 6 6 13 4 4 4 14 14 17 6 6 6 20 20 21 2 2 3 7 7 13 8 8 12 1 1 1 9 9 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">11 15 15 11 23 23 6 7 7 8 10 10 12 16 16 13 19 19 14 17 18 17 18 18 20 21 22 21 22 22 3 4 4 13 24 24 12 25 25 9 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">128.1949 115.0605 116.7404 120.8044 117.0482 121.7932 117.1509 122.5151 120.334 118.3778 121.2006 120.4216 119.7426 118.9956 121.2616 121.6727 118.6102 119.7171 113.0459 110.6521 106.4272 109.7328 108.6337 108.1679 112.2759 112.2928 110.5689 107.8371 106.771 106.784 124.9684 121.9278 113.103 120.7444 119.0747 120.1809 119.1285 120.2135 120.658 109.8559 105.1179 104.9775 112.5629 112.2643 111.5239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 11 15 15 5 5 15 15 11 11 11 23 23 23 9 9 23 23 3 3 7 7 3 3 6 6 5 5 10 10 5 5 5 8 8 8 5 5 16 16 6 6 19 19 4 4 4 17 17 17 18 18 18 7 7 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 5 5 5 11 11 11 11 9 9 9 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 7 6 7 2 4 2 4 14 17 18 14 17 18 2 3 2 3 8 10 8 10 12 16 12 16 13 19 13 19 20 21 22 20 21 22 13 24 13 24 12 25 12 25 1 26 27 1 26 27 1 26 27 8 25 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-179.7374 0.212 1.0418 -179.0089 -1.7787 178.5612 177.431 -2.2291 112.9417 -123.5223 -6.2304 -60.3456 63.1905 -179.5177 0.8058 -179.5224 173.7702 -6.558 179.8884 -0.1477 -0.0621 179.9018 -179.8206 0.3437 0.1272 -179.7085 -0.0318 179.9909 -179.996 0.0267 -60.9572 60.7582 -180.0857 119.006 -119.2787 -0.1225 -0.0994 179.9762 179.7326 -0.1918 0.0598 -179.9703 -179.9632 0.0067 62.7311 -54.0333 179.1389 -61.3102 -178.0746 55.0976 -179.379 63.8566 -62.9712 0.0067 -179.963 179.9303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.705898"
                                 y3="-1.044055"
                                 z3="1.21504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.194894"
                                 y3="1.489873"
                                 z3="-0.403315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.108076"
                                 y3="-0.575284"
                                 z3="-0.295265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.417223"
                                 y3="-0.423175"
                                 z3="-0.848134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.234587"
                                 y3="-0.125753"
                                 z3="-0.06007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.280709"
                                 y3="-1.088057"
                                 z3="-0.07242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.520193"
                                 y3="1.222822"
                                 z3="0.206655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.586589"
                                 y3="-0.659715"
                                 z3="0.192985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.666144"
                                 y3="0.3761"
                                 z3="-0.844435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.026837"
                                 y3="-2.534461"
                                 z3="-0.357572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.22274"
                                 y3="0.272924"
                                 z3="-0.484614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.833091"
                                 y3="1.619982"
                                 z3="0.465576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.867856"
                                 y3="0.683137"
                                 z3="0.461173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.257172"
                                 y3="0.55998"
                                 z3="0.551224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.21467"
                                 y3="-1.572199"
                                 z3="-0.491125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.718038"
                                 y3="1.970092"
                                 z3="0.207769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.390136"
                                 y3="-0.13657"
                                 z3="-1.520486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.453715"
                                 y3="1.382432"
                                 z3="-1.290729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.399722"
                                 y3="-1.385147"
                                 z3="0.189404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.566533"
                                 y3="-2.680914"
                                 z3="-1.344713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.379361"
                                 y3="-2.990243"
                                 z3="0.404617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.956423"
                                 y3="-3.122319"
                                 z3="-0.362948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.546261"
                                 y3="-1.382448"
                                 z3="-0.51871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.044551"
                                 y3="2.668828"
                                 z3="0.670994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.890072"
                                 y3="0.994083"
                                 z3="0.664006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.534304"
                                 y3="1.025492"
                                 z3="1.251508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.16923"
                                 y3="1.185297"
                                 z3="0.531886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H13ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.57279999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O/c1-8-4-2-3-5-9(8)13-10(14)12-7-6-11/h2-5,12-13H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,8,7,14,9,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:27ClO1NNC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s3;s7;s9;s9;s8;s10;s10;s10;s4;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.622447 0.000000 4.862174 2.336177 0.000000 3.143280 2.313375 2.379277 0.000000 6.144798 2.937761 1.435318 3.747695 0.000000 7.104377 4.339934 2.453343 4.807740 1.421461 0.000000 6.702222 2.795546 2.477170 4.396036 1.404054 2.448761 0.000000 8.364069 5.276256 3.727743 6.098003 2.425091 1.399728 2.795376 0.000000 2.709126 2.746298 3.723784 1.482787 4.988411 6.172910 5.359088 7.399411 0.000000 7.072774 5.155280 2.898294 4.944477 2.553046 1.495944 3.833043 2.500122 6.412366 0.000000 4.093366 1.219979 1.413430 1.429507 2.525398 3.781049 2.983930 4.945564 2.471910 4.296196 0.000000 8.030887 4.122689 3.748138 5.784991 2.424687 2.815678 1.395879 2.416420 6.745623 4.311266 4.378035 0.000000 8.778426 5.199000 4.238379 6.514632 2.803588 2.437393 2.422305 1.397958 7.652453 3.796397 5.193934 1.395864 0.000000 1.793024 3.339669 4.384104 2.512013 5.568063 6.771178 5.825464 7.946105 1.526758 7.063303 3.219183 7.169572 8.126460 0.000000 4.833328 3.216339 1.021549 2.509771 2.092453 2.576165 3.362854 3.968653 3.979117 2.442977 2.102552 4.515988 4.760297 4.687697 0.000000 6.286395 2.064786 2.722948 4.083200 2.175115 3.445682 1.096297 3.891618 4.782154 4.724782 2.669530 2.159280 3.412011 5.182576 3.729105 0.000000 2.899368 3.755391 4.475452 2.103945 5.811234 6.892198 6.305787 8.175439 1.115365 6.948366 3.357546 7.694474 8.531900 2.189713 4.533777 5.789502 0.000000 3.706033 2.429263 4.002112 2.128479 5.076349 6.361699 5.196864 7.479148 1.121164 6.800683 2.618793 6.531843 7.560660 2.171350 4.456526 4.471506 1.799177 0.000000 9.169547 6.317973 4.605543 6.962228 3.415610 2.155697 3.885034 1.089702 8.320397 2.692710 5.900473 3.400206 2.152798 8.880104 4.668053 4.981241 9.041254 8.457349 0.000000 6.969579 5.089909 2.887791 4.605897 2.879122 2.160086 4.200958 3.245056 6.080832 1.098988 4.152707 4.835186 4.458043 6.929178 2.265071 4.976143 6.479698 6.458838 3.472677 0.000000 6.440094 5.229817 2.921358 4.751134 2.905546 2.158310 4.220064 3.216831 6.192699 1.099043 4.267308 4.834379 4.437288 6.663038 2.313901 5.008096 6.718375 6.734472 3.427132 1.786302 0.000000 8.094467 6.205431 3.985364 6.032981 3.469274 2.163150 4.611665 2.602036 7.505275 1.099880 5.385896 4.815712 3.998922 8.150521 3.532015 5.591845 8.014145 7.889450 2.325074 1.757980 1.758899 0.000000 2.790059 3.176435 2.578020 1.022436 4.010542 4.856488 4.883609 6.216165 2.110148 4.718721 2.119700 6.238656 6.809384 2.800893 2.339462 4.735287 2.440418 3.010656 6.981985 4.391283 4.341434 5.773296 0.000000 8.611094 4.529566 4.625687 6.457492 3.408828 3.905164 2.151793 3.406097 7.251659 5.400732 5.028475 1.089491 2.159821 7.601101 5.473514 2.472948 8.243022 6.908736 4.301527 5.904858 5.904989 5.883382 7.006098 0.000000 9.825492 6.197725 5.325842 7.595508 3.891130 3.418539 3.408457 2.157771 8.710117 4.657506 6.261459 2.159235 1.087545 9.158233 5.829110 4.308899 9.600658 8.578496 2.475162 5.346631 5.316693 4.662446 7.895933 2.492141 0.000000 2.378442 2.902917 4.085833 2.784781 5.078181 6.327263 5.165133 7.393748 2.198197 6.796226 2.987274 6.443200 7.452101 1.108890 4.561221 4.479294 3.125186 2.568437 8.359905 6.818823 6.402145 7.870219 3.147710 6.805798 8.444895 0.000000 2.377264 4.094229 5.422094 3.473497 6.563394 7.812485 6.697430 8.954512 2.192790 8.149302 4.176180 8.014393 9.051303 1.106004 5.761771 5.948183 2.562528 2.510733 9.914097 7.989976 7.767585 9.240266 3.817988 8.347839 10.061987 1.793426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3520094 0.2480825 0.2268090</array>
                  </module>
               </module>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                             dataType="xsd:double"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.1517 21.7413 -21.5588 -48.3711 42.7438 -24.9095 -32.8923 13.1611 -4.5499 2.7952</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4987.1354 -829.0518 -350.4879 251.6243 -246.8462 37.3736 12.3231 -84.7447 -0.8173 -935.8145 -966.5844 -200.8715 45.5633 -34.3615 30.6816</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>
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                           <atom elementType="O"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 y3="-0.370371"
                                 z3="-0.307022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 z3="-0.581004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.100372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.279977"
                                 y3="-1.059305"
                                 z3="-0.027368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.729838"
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                                 z3="0.031819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.695968">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-2.51454"
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                                 x3="-4.055086"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.56783"
                                 y3="0.220097"
                                 z3="0.489708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="H"
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                                 x3="3.39235"
                                 y3="1.548956"
                                 z3="-0.733562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.376488"
                                 y3="-1.52958"
                                 z3="0.23583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.394608"
                                 y3="-2.724344"
                                 z3="-1.153083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.145511"
                                 y3="-2.824989"
                                 z3="0.620157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.736719"
                                 y3="-3.179236"
                                 z3="-0.083438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.399617"
                                 y3="-1.257237"
                                 z3="-0.525707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.397843"
                                 y3="2.699591"
                                 z3="0.33964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.112763"
                                 y3="0.856098"
                                 z3="0.474151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.091327"
                                 y3="0.442768"
                                 z3="1.454969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.528138"
                                 y3="0.745976"
                                 z3="0.38282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H13ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.57279999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O/c1-8-4-2-3-5-9(8)13-10(14)12-7-6-11/h2-5,12-13H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,8,7,14,9,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:27ClO1NNC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s3;s7;s9;s9;s8;s10;s10;s10;s4;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.230310 0.000000 5.214691 2.370392 0.000000 3.219484 2.335602 2.339610 0.000000 6.583908 3.012407 1.424925 3.718979 0.000000 7.352054 4.421299 2.438110 4.746252 1.432252 0.000000 7.403176 2.912223 2.494256 4.432130 1.419832 2.474131 0.000000 8.718382 5.389968 3.727493 6.065948 2.444135 1.413514 2.821202 0.000000 2.819119 2.826648 3.711036 1.461694 5.011916 6.146559 5.486150 7.421344 0.000000 6.983297 5.200381 2.870507 4.815564 2.573101 1.520785 3.874126 2.547117 6.277146 0.000000 4.502948 1.269077 1.402737 1.401268 2.543608 3.785183 3.056957 4.979523 2.489564 4.253614 0.000000 8.761779 4.265981 3.770034 5.830215 2.447992 2.842974 1.410538 2.436017 6.894995 4.363699 4.464444 0.000000 9.358434 5.346303 4.260970 6.535654 2.836870 2.468420 2.453599 1.413251 7.758345 3.857507 5.269978 1.412107 0.000000 1.905667 3.851691 4.633210 2.494576 5.919874 6.985464 6.414971 8.264411 1.528694 7.017651 3.530305 7.797072 8.634046 0.000000 4.922312 3.242568 1.021232 2.441703 2.075110 2.535340 3.372254 3.942647 3.903174 2.374453 2.073573 4.522911 4.760819 4.727125 0.000000 7.116019 2.173763 2.725992 4.138549 2.170044 3.455385 1.091315 3.912398 4.953563 4.741300 2.745356 2.185922 3.448295 5.893958 3.729028 0.000000 3.000883 3.619657 4.354562 2.121752 5.682951 6.745911 6.219228 8.047910 1.106524 6.756142 3.240336 7.620555 8.443654 2.168765 4.419507 5.714564 0.000000 3.804311 2.300034 3.884668 2.068190 4.999268 6.283075 5.182793 7.443070 1.107075 6.665874 2.499419 6.558151 7.577719 2.154996 4.335054 4.467292 1.792743 0.000000 9.408347 6.429352 4.600155 6.909388 3.435601 2.164668 3.918010 1.096811 8.310272 2.731113 5.923285 3.430953 2.176481 9.117382 4.631035 5.009186 8.898345 8.412606 0.000000 6.738337 5.185086 2.884584 4.541024 2.921356 2.196240 4.258435 3.288529 5.976170 1.109644 4.156726 4.896210 4.519533 6.849756 2.226191 5.011015 6.285658 6.430556 3.499736 0.000000 6.285918 5.189765 2.880100 4.520816 2.920246 2.196348 4.258657 3.290193 5.953727 1.109510 4.150213 4.896965 4.520885 6.475480 2.232293 5.012388 6.501754 6.446405 3.502143 1.793477 0.000000 7.942842 6.259221 3.957392 5.907161 3.480996 2.169301 4.643345 2.630462 7.368677 1.102326 5.348532 4.855078 4.042598 8.077153 3.468697 5.604115 7.825516 7.768136 2.347795 1.775480 1.775523 0.000000 2.871295 3.254269 2.528388 1.021800 3.947743 4.710215 4.916523 6.101111 2.130490 4.457044 2.125170 6.261933 6.774846 2.813313 2.198443 4.818385 2.533173 2.983863 6.824200 4.116083 4.042127 5.501966 0.000000 9.472610 4.682513 4.655675 6.530494 3.436139 3.938732 2.166232 3.433283 7.450931 5.459473 5.132651 1.095781 2.179587 8.344002 5.490086 2.509491 8.192652 6.970111 4.342166 5.971620 5.972660 5.930993 7.072189 0.000000 10.438330 6.359659 5.355928 7.627408 3.931977 3.456149 3.447596 2.180417 8.834853 4.727066 6.349295 2.184127 1.095118 9.701475 5.834982 4.358191 9.522197 8.618327 2.508058 5.412221 5.413945 4.715974 7.867767 2.521410 0.000000 2.435697 3.706262 4.490313 2.756758 5.646321 6.711711 6.061214 7.918840 2.198823 6.842312 3.471504 7.385742 8.227858 1.099258 4.672307 5.550850 3.103226 2.549880 8.779541 6.850402 6.228934 7.880852 3.110463 7.900942 9.265426 0.000000 2.434196 4.568697 5.640914 3.452930 6.904057 8.024585 7.291700 9.284013 2.195764 8.095756 4.445366 8.669333 9.584278 1.100075 5.780608 6.668601 2.507193 2.540212 10.163729 7.894715 7.572696 9.161471 3.824386 9.137375 10.641863 1.818204 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3804352 0.2323011 0.2050159</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= 167 168 168 168 168 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 32717 LenC2= 5812 LenP2D= 19134.</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= 174 RedAO= T EigKep= 6.89D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27.</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">-1032.54528590085</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.48952592707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055759973777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.74479142133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255265494256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.74135092981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003440491521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.81371420263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072363272826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.83931575550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025601552870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84004092254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000725167034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84014564173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104719194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84015071625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005074521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84008096873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069747527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84008063517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000333557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84008120582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000570647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84008124229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84008126668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84008126762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84008126766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84008126768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1032.84008127</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.029178164578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.307391741030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305616556356e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   402653184 MDV=   286633740</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633740 LenY=   286603023</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.17382405e-01 -8.80502857e-01 -2.48151797e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011119965 -0.032999451 0.017059176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751274 0.063310108 0.003976838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002247137 0.004406103 -0.002857615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002585648 0.010668290 0.007486861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013061857 -0.007630307 -0.000305135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379874 -0.000466630 -0.000152207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008999355 0.015330280 0.001769239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004716866 -0.001337030 0.000154342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003106536 0.003662987 -0.017222899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001017476 -0.008729058 -0.001480900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005313532 -0.068121177 -0.008492503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002289669 0.007021069 0.001154110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012057020 0.003513711 0.002467394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006218104 0.034161112 -0.005441762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947652 0.001021368 -0.000383947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719844 -0.004857409 -0.000362273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002120017 0.003256354 0.005570437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773359 -0.009973560 0.005402170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002436260 -0.003917401 -0.000387283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004336422 -0.002222864 -0.005102815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005281022 -0.003932878 0.002960477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002351584 0.000815203 0.000533655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001892631 -0.003830247 -0.001477666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000515316 0.003992382 0.000755917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005277543 0.001473012 0.001071664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584399 -0.002462976 -0.005011414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001725546 -0.002150989 -0.001683861</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068121177</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012842155</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85226487785</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85230531951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040441668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239588706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090567547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239485530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001031762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239633933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001484030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239632524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239638327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239638719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239638749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239638750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1032.85239639</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">1.028691544786e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.270176490933e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.287265347790e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   402653184 MDV=   286633740</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633740 LenY=   286603023</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-100.696627 -18.735364 -14.042425 -14.032378 -10.035820 -9.967832 -9.953592 -9.950762 -9.916512 -9.907527 -9.901367 -9.898124 -9.896107 -9.891610 -9.175300 -7.000737 -6.987811 -6.987265 -0.965653 -0.870866 -0.850507 -0.776959 -0.765931 -0.703058 -0.690417 -0.662655 -0.626621 -0.595998 -0.562944 -0.545513 -0.532947 -0.506573 -0.481498 -0.452977 -0.426305 -0.416037 -0.409394 -0.401015 -0.393511 -0.382896 -0.376641 -0.367819 -0.365775 -0.356201 -0.351736 -0.335254 -0.318409 -0.308353 -0.298658 -0.270968 -0.266567 -0.262718 -0.224882 -0.217935 -0.215723 -0.187570 -0.040467 -0.035855 -0.029649 0.014422 0.027230 0.078974 0.088905 0.095167 0.102467 0.108289 0.113257 0.118686 0.137894 0.143250 0.144376 0.152683 0.156011 0.162953 0.168894 0.176206 0.189046 0.193806 0.204530 0.228150 0.232398 0.240288 0.242025 0.254477 0.276134 0.277917 0.284941 0.294475 0.302715 0.305930 0.315314 0.327769 0.334755 0.339435 0.354788 0.368233 0.369600 0.373697 0.381932 0.388672 0.394598 0.402946 0.411372 0.416780 0.427781 0.451452 0.455323 0.466280 0.502552 0.511742 0.519070 0.536778 0.551819 0.557647 0.599875 0.611249 0.622877 0.632904 0.638094 0.656566 0.665217 0.698614 0.710898 0.719678 0.738129 0.787573 0.800207 0.819415 0.835489 0.854274 0.890144 0.897126 0.922173 0.933916 0.947317 0.969865 0.994905 1.017373 1.041161 1.056246 1.068884 1.078938 1.085249 1.092670 1.115144 1.133637 1.166442 1.211338 1.230407 1.252898 1.327321 1.370555 1.386082 1.434399 1.489651 1.706049 5.893066 5.904206 5.916414 8.632136 22.302036 22.391262 22.472317 22.552062 22.586543 22.588630 22.623446 22.663895 22.698354 22.788316 31.461861 31.513047 41.548953 217.502746</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">137.017168 29.117786 22.044962 22.046237 15.960173 15.958022 15.958399 15.956548 15.955571 15.956034 15.955188 15.955758 15.956027 15.954252 21.398280 20.480171 20.496861 20.497717 2.323477 2.197582 1.905614 2.182646 1.836853 1.528893 1.899679 1.827835 1.543993 1.712531 1.605736 1.438744 1.579223 1.528722 1.329606 1.183900 1.256394 1.443763 1.365742 1.361418 1.120392 1.205255 1.352820 1.489350 1.409769 1.972330 1.205313 1.737898 1.141742 1.452408 1.426996 1.682057 2.076615 2.304540 1.977696 2.313350 1.250882 1.508854 2.410459 1.693973 1.403014 2.122171 1.323951 1.360006 1.457192 1.197082 1.207098 1.731085 1.647305 1.225741 1.095777 1.256403 1.208866 1.306080 1.220698 1.271354 1.028535 1.304327 1.664498 1.743525 1.824190 1.379948 1.249092 1.271762 1.222118 1.149144 1.402230 1.385456 1.315000 1.333222 1.656771 1.756473 1.754846 1.570448 1.596242 2.208204 2.422102 1.636986 1.583771 1.875369 1.919727 2.102715 1.964877 1.965304 1.579464 1.792408 2.244908 2.142667 1.774732 2.082614 2.751736 2.473239 1.700922 2.185235 2.120752 2.532604 2.955968 2.042058 2.599434 2.758162 2.321314 2.472317 2.248677 3.150068 2.861491 3.085508 2.446928 2.750942 2.808554 2.770267 2.960888 2.884771 3.019974 3.027921 2.834998 2.973986 2.994955 3.035032 2.897938 2.867717 2.937659 2.579296 2.740135 2.752798 2.681536 2.646629 2.738736 2.703337 2.589541 3.023961 2.855259 2.666314 2.754829 2.930338 3.503315 3.442759 3.540376 4.958690 16.522152 16.541761 16.545838 34.750830 57.410210 57.394988 57.407753 57.410308 57.396763 57.389866 57.396289 57.394622 57.395073 57.382306 80.072610 80.073102 105.846397 561.686356</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.028691544786D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2089S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T16:56:52.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.027092 -0.257621 -0.505636 -0.390578 0.295411 0.299516 -0.326692 -0.405220 -0.374188 -0.856407 0.276665 -0.254212 -0.250438 -0.596665 0.316601 0.304659 0.248688 0.259674 0.231976 0.228526 0.230129 0.247778 0.284444 0.229231 0.228515 0.295237 0.267701</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="51">-9.96783 -9.95359 -9.95076 -9.91651 -9.90753 -9.90137 -9.89812 -9.89611 -9.89161 -9.17530 -7.00074 -6.98781 -6.98726 -0.96565 -0.87087 -0.85051 -0.77696 -0.76593 -0.70306 -0.69042 -0.66266 -0.62662 -0.59600 -0.56294 -0.54551 -0.53295 -0.50657 -0.48150 -0.45298 -0.42631 -0.41604 -0.40939 -0.40101 -0.39351 -0.38290 -0.37664 -0.36782 -0.36578 -0.35620 -0.35174 -0.33525 -0.31841 -0.30835 -0.29866 -0.27097 -0.26657 -0.26272 -0.22488 -0.21794 -0.21572 -0.18757</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.04047 -0.03585 -0.02965 0.01442 0.02723 0.07897 0.08890 0.09517 0.10247 0.10829 0.11326 0.11869 0.13789 0.14325 0.14438 0.15268 0.15601 0.16295 0.16889 0.17621 0.18905 0.19381 0.20453 0.22815 0.23240 0.24029 0.24203 0.25448 0.27613 0.27792 0.28494 0.29447 0.30272 0.30593 0.31531 0.32777 0.33475 0.33943 0.35479 0.36823 0.36960 0.37370 0.38193 0.38867 0.39460 0.40295 0.41137 0.41678 0.42778 0.45145 0.45532 0.46628 0.50255 0.51174 0.51907 0.53678 0.55182 0.55765 0.59987 0.61125 0.62288 0.63290 0.63809 0.65657 0.66522 0.69861 0.71090 0.71968 0.73813 0.78757 0.80021 0.81942 0.83549 0.85427 0.89014 0.89713 0.92217 0.93392 0.94732 0.96987 0.99490 1.01737 1.04116 1.05625 1.06888 1.07894 1.08525 1.09267 1.11514 1.13364 1.16644 1.21134 1.23041 1.25290 1.32732 1.37056 1.38608 1.43440 1.48965 1.70605 5.89307 5.90421 5.91641 8.63214 22.30204 22.39126 22.47232 22.55206 22.58654 22.58863 22.62345 22.66390 22.69835 22.78832 31.46186 31.51305 41.54895 217.50275</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="174">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-100.69663 -18.73536 -14.04243 -14.03238 -10.03582 -9.96783 -9.95359 -9.95076 -9.91651 -9.90753 -9.90137 -9.89812 -9.89611 -9.89161 -9.17530 -7.00074 -6.98781 -6.98726 -0.96565 -0.87087 -0.85051 -0.77696 -0.76593 -0.70306 -0.69042 -0.66266 -0.62662 -0.59600 -0.56294 -0.54551 -0.53295 -0.50657 -0.48150 -0.45298 -0.42631 -0.41604 -0.40939 -0.40101 -0.39351 -0.38290 -0.37664 -0.36782 -0.36578 -0.35620 -0.35174 -0.33525 -0.31841 -0.30835 -0.29866 -0.27097 -0.26657 -0.26272 -0.22488 -0.21794 -0.21572 -0.18757 -0.04047 -0.03585 -0.02965 0.01442 0.02723 0.07897 0.08890 0.09517 0.10247 0.10829 0.11326 0.11869 0.13789 0.14325 0.14438 0.15268 0.15601 0.16295 0.16889 0.17621 0.18905 0.19381 0.20453 0.22815 0.23240 0.24029 0.24203 0.25448 0.27613 0.27792 0.28494 0.29447 0.30272 0.30593 0.31531 0.32777 0.33475 0.33943 0.35479 0.36823 0.36960 0.37370 0.38193 0.38867 0.39460 0.40295 0.41137 0.41678 0.42778 0.45145 0.45532 0.46628 0.50255 0.51174 0.51907 0.53678 0.55182 0.55765 0.59987 0.61125 0.62288 0.63290 0.63809 0.65657 0.66522 0.69861 0.71090 0.71968 0.73813 0.78757 0.80021 0.81942 0.83549 0.85427 0.89014 0.89713 0.92217 0.93392 0.94732 0.96987 0.99490 1.01737 1.04116 1.05625 1.06888 1.07894 1.08525 1.09267 1.11514 1.13364 1.16644 1.21134 1.23041 1.25290 1.32732 1.37056 1.38608 1.43440 1.48965 1.70605 5.89307 5.90421 5.91641 8.63214 22.30204 22.39126 22.47232 22.55206 22.58654 22.58863 22.62345 22.66390 22.69835 22.78832 31.46186 31.51305 41.54895 217.50275</array>
                        <matrix cols="174"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">0.74383 1.22405 0.97384 1.01271 1.07886 0.93186 1.80140 1.78335 1.80271 0.22799 0.22928 0.22794 0.89965 0.67156 0.91597 0.96851 0.59679 0.99575 1.13250 0.85923 0.96976 0.85832 1.29590 1.01123 1.08174 0.45168 0.22490 0.41508 1.15908 0.83120 0.81676 0.74672 0.96689 0.97988 1.18732 0.14902 0.16355 0.49223 1.15910 0.83127 0.81693 0.70847 0.94265 0.96810 1.21366 0.11885 0.15453 0.50166 1.17439 0.81399 0.76227 0.35656 0.80299 0.95093 0.81496 -0.06554 -0.11689 0.19651 1.17435 0.81401 0.74996 0.39011 0.91362 0.87724 0.80177 -0.09084 -0.12584 0.22077 1.17434 0.81407 0.75140 0.54648 0.94119 0.91746 0.77050 0.05872 0.12716 0.23750 1.17440 0.81407 0.75353 0.53779 0.91180 0.92922 0.76857 0.09400 0.14969 0.25224 1.17428 0.81432 0.73200 0.60647 0.80488 0.93684 0.90813 0.02992 0.20230 0.11772 1.17419 0.81430 0.72033 0.74503 0.93186 0.88215 0.91681 0.29213 0.16270 0.20886 1.17448 0.81442 0.79171 0.11997 0.84902 0.86168 0.78278 0.11105 0.04915 0.15514 1.17441 0.81412 0.75421 0.54005 0.91165 0.93643 0.75644 -0.01782 0.11864 0.24567 1.17439 0.81418 0.75299 0.52012 0.93147 0.90721 0.77279 0.14103 -0.01116 0.25050 1.17450 0.81409 0.73915 0.75835 0.94375 0.68396 0.94528 0.21515 0.09389 0.18271 0.49941 0.18687 0.50573 0.18838 0.51129 0.24460 0.49987 0.22972 0.51714 0.25700 0.50771 0.26608 0.50769 0.26562 0.51019 0.24243 0.49305 0.21053 0.51601 0.25877 0.51607 0.25837 0.50869 0.21028 0.50940 0.22263</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.086023 -0.300329 -0.492657 -0.415209 0.309841 0.274849 -0.338829 -0.385321 -0.326851 -0.848367 0.290597 -0.233808 -0.253522 -0.550838 0.313718 0.305894 0.244106 0.270408 0.225857 0.226215 0.226686 0.247382 0.296413 0.225223 0.225565 0.281028 0.267973</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.06037140e-01 -9.08031769e-01 -1.55087306e-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">0.5237 -2.3080 -0.3942</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3993</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.7900 -88.1642 -93.6808</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1546 -3.2741 3.4195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0884 0.7141 -4.8025 8.1546 -3.2741 3.4195</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-146.2320 31.0175 1.3672 -63.4090 67.5244 -5.4466 -24.3034 13.7830 0.6597 5.5442</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5483.3278 -973.7570 -209.0983 510.4384 -124.4250 193.5694 36.4708 -17.8640 29.1691 -1079.1292 -1000.3480 -209.3562 46.0630 -19.0834 80.8954</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">-1032.8523964</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.181E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.421E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0396059,0.5309255,-3.5705314,6.0627307,-2.4342369,2.5423097</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13Cl1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2060371 -0.9080318 -0.1550873</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="5.02520149"
                        y3="-1.62786704"
                        z3="0.57578129">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004670 0.000000663 0.000009991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001158 -0.000058072 -0.000004640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018116 -0.000027598 0.000002499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011127 -0.000014736 0.000004268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005889 0.000005951 -0.000007400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000368 -0.000009577 -0.000001008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015412 -0.000005846 -0.000015312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005511 -0.000006252 0.000009855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001656 0.000009884 0.000005522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002638 0.000000172 0.000014625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000455 0.000089054 -0.000009459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003368 0.000009061 -0.000008867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008809 -0.000002600 -0.000001734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000851 -0.000005396 0.000001222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000305 0.000005689 0.000015576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006712 0.000001674 -0.000005957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004666 0.000003407 0.000002454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001708 -0.000004046 -0.000012227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001238 -0.000003763 0.000001784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008986 -0.000011956 0.000007463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000744 0.000001168 0.000016300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001366 -0.000003073 -0.000001604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000532 -0.000000199 -0.000001287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003414 0.000000923 -0.000015236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004560 -0.000000878 -0.000005602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001391 0.000015468 -0.000003373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000234 0.000010878 0.000002148</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.13024286"
                        y3="1.73474436"
                        z3="-0.36138791"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.04199264"
                        y3="-0.37037137"
                        z3="-0.30702178"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.36170998"
                        y3="-0.23763868"
                        z3="-0.58100405"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.31843603"
                        y3="-0.0003174"
                        z3="-0.10037232"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2799774"
                        y3="-1.05930466"
                        z3="-0.02736794"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.72983806"
                        y3="1.35216096"
                        z3="0.03181921"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.63688923"
                        y3="-0.72161255"
                        z3="0.17945837"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.63572683"
                        y3="0.4696184"
                        z3="-0.69596834"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86146998"
                        y3="-2.51454041"
                        z3="-0.1685366"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.16276266"
                        y3="0.4669763"
                        z3="-0.40897004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.09250972"
                        y3="1.65205978"
                        z3="0.2387104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.05508615"
                        y3="0.62161678"
                        z3="0.31408435"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.56783011"
                        y3="0.22009673"
                        z3="0.48970756"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.20773027"
                        y3="-1.37355966"
                        z3="-0.40220282"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.97948619"
                        y3="2.14200498"
                        z3="-0.03210342"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.14889756"
                        y3="0.19863358"
                        z3="-1.63810281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.39234981"
                        y3="1.54895557"
                        z3="-0.73356158"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.376488"
                        y3="-1.52957952"
                        z3="0.23583027"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.39460751"
                        y3="-2.72434406"
                        z3="-1.15308256"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.14551147"
                        y3="-2.82498899"
                        z3="0.62015747"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.73671941"
                        y3="-3.17923572"
                        z3="-0.08343835"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.39961693"
                        y3="-1.25723731"
                        z3="-0.52570726"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.39784312"
                        y3="2.69959079"
                        z3="0.33963954"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.11276309"
                        y3="0.85609793"
                        z3="0.47415128"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.09132685"
                        y3="0.4427676"
                        z3="1.45496902"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.52813839"
                        y3="0.74597559"
                        z3="0.38282004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.57279999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13ClN2O/c1-8-4-2-3-5-9(8)13-10(14)12-7-6-11/h2-5,12-13H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,8,7,14,9,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:27ClO1NNC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s3;s7;s9;s9;s8;s10;s10;s10;s4;s12;s13;s14;s14;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260445</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13ClN2O)]</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="5.0252"
                        y3="-1.62787"
                        z3="0.57578"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.13024"
                        y3="1.73474"
                        z3="-0.36139"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.04199"
                        y3="-0.37037"
                        z3="-0.30702"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.36171"
                        y3="-0.23764"
                        z3="-0.5810"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.31844"
                        y3="-0.00032"
                        z3="-0.10037"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.27998"
                        y3="-1.0593"
                        z3="-0.02737"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.72984"
                        y3="1.35216"
                        z3="0.03182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.63689"
                        y3="-0.72161"
                        z3="0.17946"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.63573"
                        y3="0.46962"
                        z3="-0.69597"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.86147"
                        y3="-2.51454"
                        z3="-0.16854"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.16276"
                        y3="0.46698"
                        z3="-0.40897"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.09251"
                        y3="1.65206"
                        z3="0.23871"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.05509"
                        y3="0.62162"
                        z3="0.31408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.56783"
                        y3="0.2201"
                        z3="0.48971"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.20773"
                        y3="-1.37356"
                        z3="-0.4022"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.97949"
                        y3="2.14201"
                        z3="-0.0321"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.1489"
                        y3="0.19863"
                        z3="-1.6381"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.39235"
                        y3="1.54896"
                        z3="-0.73356"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.37649"
                        y3="-1.52958"
                        z3="0.23583"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.39461"
                        y3="-2.72434"
                        z3="-1.15308"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.14551"
                        y3="-2.82499"
                        z3="0.62016"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.73672"
                        y3="-3.17924"
                        z3="-0.08344"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.39962"
                        y3="-1.25724"
                        z3="-0.52571"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.39784"
                        y3="2.69959"
                        z3="0.33964"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.11276"
                        y3="0.8561"
                        z3="0.47415"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.09133"
                        y3="0.44277"
                        z3="1.45497"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.52814"
                        y3="0.74598"
                        z3="0.38282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C10H13ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.57279999999992</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/C10H13ClN2O/c1-8-4-2-3-5-9(8)13-10(14)12-7-6-11/h2-5,12-13H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,8,7,14,9,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:27ClO1NNC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s3;s7;s9;s9;s8;s10;s10;s10;s4;s12;s13;s14;s14;/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-32233.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=000260445-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260445</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000118 0.000036 0.065231 0.019735</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.458749e-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">921.3672267502</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="5.025201"
                                 y3="-1.627867"
                                 z3="0.575781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.130243"
                                 y3="1.734744"
                                 z3="-0.361388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.041993"
                                 y3="-0.370371"
                                 z3="-0.307022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.36171"
                                 y3="-0.237639"
                                 z3="-0.581004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.318436"
                                 y3="-0.000317"
                                 z3="-0.100372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.279977"
                                 y3="-1.059305"
                                 z3="-0.027368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.729838"
                                 y3="1.352161"
                                 z3="0.031819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.636889"
                                 y3="-0.721613"
                                 z3="0.179458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.635727"
                                 y3="0.469618"
                                 z3="-0.695968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.86147"
                                 y3="-2.51454"
                                 z3="-0.168537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.162763"
                                 y3="0.466976"
                                 z3="-0.40897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.09251"
                                 y3="1.65206"
                                 z3="0.23871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.055086"
                                 y3="0.621617"
                                 z3="0.314084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.56783"
                                 y3="0.220097"
                                 z3="0.489708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.20773"
                                 y3="-1.37356"
                                 z3="-0.402203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.979486"
                                 y3="2.142005"
                                 z3="-0.032103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.148898"
                                 y3="0.198634"
                                 z3="-1.638103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.39235"
                                 y3="1.548956"
                                 z3="-0.733562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.376488"
                                 y3="-1.52958"
                                 z3="0.23583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.394608"
                                 y3="-2.724344"
                                 z3="-1.153083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.145511"
                                 y3="-2.824989"
                                 z3="0.620157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.736719"
                                 y3="-3.179236"
                                 z3="-0.083438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.399617"
                                 y3="-1.257237"
                                 z3="-0.525707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.397843"
                                 y3="2.699591"
                                 z3="0.33964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.112763"
                                 y3="0.856098"
                                 z3="0.474151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.091327"
                                 y3="0.442768"
                                 z3="1.454969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.528138"
                                 y3="0.745976"
                                 z3="0.38282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H13ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.57279999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O/c1-8-4-2-3-5-9(8)13-10(14)12-7-6-11/h2-5,12-13H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,8,7,14,9,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:27ClO1NNC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s3;s7;s9;s9;s8;s10;s10;s10;s4;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.230309 0.000000 5.214691 2.370391 0.000000 3.219483 2.335602 2.339609 0.000000 6.583907 3.012407 1.424925 3.718979 0.000000 7.352053 4.421298 2.438110 4.746252 1.432252 0.000000 7.403176 2.912223 2.494256 4.432131 1.419832 2.474131 0.000000 8.718381 5.389968 3.727493 6.065948 2.444135 1.413514 2.821202 0.000000 2.819118 2.826648 3.711036 1.461694 5.011916 6.146559 5.486150 7.421344 0.000000 6.983297 5.200380 2.870507 4.815564 2.573101 1.520785 3.874125 2.547116 6.277146 0.000000 4.502947 1.269077 1.402736 1.401268 2.543608 3.785183 3.056957 4.979523 2.489563 4.253614 0.000000 8.761779 4.265981 3.770034 5.830215 2.447992 2.842975 1.410538 2.436018 6.894996 4.363699 4.464444 0.000000 9.358433 5.346303 4.260970 6.535654 2.836870 2.468421 2.453599 1.413251 7.758345 3.857506 5.269978 1.412107 0.000000 1.905667 3.851691 4.633210 2.494576 5.919874 6.985463 6.414971 8.264411 1.528694 7.017651 3.530305 7.797072 8.634046 0.000000 4.922312 3.242568 1.021233 2.441704 2.075110 2.535339 3.372254 3.942646 3.903174 2.374452 2.073573 4.522912 4.760819 4.727126 0.000000 7.116019 2.173763 2.725992 4.138549 2.170044 3.455385 1.091315 3.912398 4.953563 4.741300 2.745356 2.185922 3.448295 5.893957 3.729028 0.000000 3.000882 3.619656 4.354562 2.121752 5.682952 6.745911 6.219228 8.047910 1.106524 6.756142 3.240336 7.620555 8.443655 2.168766 4.419508 5.714565 0.000000 3.804311 2.300035 3.884668 2.068191 4.999268 6.283075 5.182793 7.443070 1.107076 6.665874 2.499420 6.558152 7.577719 2.154996 4.335055 4.467292 1.792743 0.000000 9.408346 6.429352 4.600155 6.909388 3.435602 2.164669 3.918011 1.096811 8.310273 2.731112 5.923285 3.430953 2.176481 9.117382 4.631035 5.009186 8.898346 8.412607 0.000000 6.738337 5.185086 2.884585 4.541024 2.921357 2.196239 4.258435 3.288529 5.976171 1.109643 4.156726 4.896210 4.519533 6.849756 2.226191 5.011015 6.285659 6.430557 3.499736 0.000000 6.285917 5.189764 2.880100 4.520815 2.920246 2.196347 4.258657 3.290193 5.953726 1.109511 4.150213 4.896966 4.520885 6.475479 2.232292 5.012388 6.501754 6.446405 3.502143 1.793477 0.000000 7.942841 6.259221 3.957392 5.907160 3.480997 2.169300 4.643345 2.630462 7.368677 1.102326 5.348532 4.855079 4.042598 8.077153 3.468697 5.604115 7.825517 7.768137 2.347795 1.775480 1.775522 0.000000 2.871295 3.254268 2.528388 1.021800 3.947743 4.710214 4.916522 6.101111 2.130489 4.457044 2.125170 6.261933 6.774846 2.813313 2.198443 4.818384 2.533174 2.983864 6.824200 4.116084 4.042126 5.501966 0.000000 9.472609 4.682514 4.655675 6.530494 3.436138 3.938733 2.166232 3.433284 7.450931 5.459473 5.132652 1.095781 2.179587 8.344001 5.490086 2.509491 8.192652 6.970111 4.342166 5.971620 5.972660 5.930994 7.072189 0.000000 10.438330 6.359659 5.355928 7.627408 3.931977 3.456149 3.447596 2.180417 8.834853 4.727066 6.349295 2.184127 1.095118 9.701475 5.834982 4.358191 9.522197 8.618328 2.508058 5.412221 5.413946 4.715974 7.867767 2.521410 0.000000 2.435697 3.706261 4.490313 2.756758 5.646321 6.711711 6.061214 7.918840 2.198823 6.842312 3.471504 7.385742 8.227858 1.099257 4.672308 5.550850 3.103226 2.549880 8.779541 6.850403 6.228934 7.880852 3.110463 7.900941 9.265426 0.000000 2.434196 4.568697 5.640913 3.452929 6.904057 8.024584 7.291699 9.284013 2.195763 8.095756 4.445365 8.669333 9.584277 1.100075 5.780609 6.668600 2.507193 2.540212 10.163729 7.894715 7.572695 9.161471 3.824386 9.137375 10.641863 1.818204 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13ClN2O</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="4.605598"
                                 y3="1.085575"
                                 z3="-0.452307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.415848"
                                 y3="-1.973231"
                                 z3="0.215408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.480412"
                                 y3="0.219314"
                                 z3="0.306042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.814682"
                                 y3="-0.139616"
                                 z3="0.584402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.865584"
                                 y3="-0.01187"
                                 z3="0.064661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.728294"
                                 y3="1.131402"
                                 z3="0.062103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.39373"
                                 y3="-1.309249"
                                 z3="-0.167271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.107087"
                                 y3="0.932065"
                                 z3="-0.177099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.019303"
                                 y3="-0.964412"
                                 z3="0.656139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.184062"
                                 y3="2.529589"
                                 z3="0.310441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.560195"
                                 y3="-0.72008"
                                 z3="0.354452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.774903"
                                 y3="-1.470521"
                                 z3="-0.40385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.641148"
                                 y3="-0.355345"
                                 z3="-0.410836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.984896"
                                 y3="-0.715473"
                                 z3="-0.502552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.227483"
                                 y3="1.194312"
                                 z3="0.474332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.717345"
                                 y3="-2.165601"
                                 z3="-0.155705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.542474"
                                 y3="-0.808228"
                                 z3="1.618581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.680596"
                                 y3="-2.01757"
                                 z3="0.614297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.771248"
                                 y3="1.804921"
                                 z3="-0.17976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.712986"
                                 y3="2.626117"
                                 z3="1.31048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.433385"
                                 y3="2.830119"
                                 z3="-0.449283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.995682"
                                 y3="3.274297"
                                 z3="0.267944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.943668"
                                 y3="0.87384"
                                 z3="0.602983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.17073"
                                 y3="-2.476671"
                                 z3="-0.581952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.713344"
                                 y3="-0.482252"
                                 z3="-0.594071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.50283"
                                 y3="-0.825294"
                                 z3="-1.484345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.893281"
                                 y3="-1.331437"
                                 z3="-0.427779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H13ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">199.57279999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13ClN2O/c1-8-4-2-3-5-9(8)13-10(14)12-7-6-11/h2-5,12-13H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,8,7,14,9,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:27ClO1NNC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s3;s7;s9;s9;s8;s10;s10;s10;s4;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3804353 0.2323012 0.2050159</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= 6555 NPrTT= 32717 LenC2= 5812 LenP2D= 19134.</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= 174 RedAO= T EigKep= 6.89D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 167 168 168 168 168 MxSgAt= 27 MxSgA2= 27.</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">-1032.56116046989</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.44334921843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.117811251462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.74714148736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303792268930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.77975718882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032615701464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.84075608771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060998898887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85154571783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010789630124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85231974675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000774028914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85239844455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078697803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85240251935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004074798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85241820734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015687993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85241801908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000188259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85241845317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85241858557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85241861882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85241862056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85241862069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1032.85241862071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1032.85241862</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.028691372546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.270176093769e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.287265075852e+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=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   939524096 MDV=   823504364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504364 LenY=   823473647</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=  15225 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523648 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=118595613.</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= 15225 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.31D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 8.40D+01 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 3.41D-01 6.93D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 1.94D-04 1.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 3.15D-08 1.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.09D-12 2.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 6.05D-16 2.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 385 with 84 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 137.76 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">197.321 3.865 144.232 12.060 5.514 71.720</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">311.700 13.657 295.264 28.669 16.580 109.724</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">PT1162.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T17:01:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-100.69662 -18.73537 -14.04243 -14.03239 -10.03583 -9.96783 -9.95359 -9.95077 -9.91652 -9.90753 -9.90138 -9.89814 -9.89611 -9.89162 -9.17530 -7.00073 -6.98781 -6.98726 -0.96566 -0.87087 -0.85051 -0.77696 -0.76594 -0.70306 -0.69042 -0.66266 -0.62662 -0.59600 -0.56295 -0.54552 -0.53295 -0.50658 -0.48150 -0.45298 -0.42631 -0.41604 -0.40940 -0.40102 -0.39351 -0.38290 -0.37664 -0.36782 -0.36578 -0.35620 -0.35174 -0.33526 -0.31842 -0.30836 -0.29866 -0.27097 -0.26657 -0.26272 -0.22489 -0.21794 -0.21573 -0.18757</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.04047 -0.03586 -0.02965 0.01442 0.02723 0.07897 0.08889 0.09516 0.10246 0.10829 0.11325 0.11867 0.13789 0.14325 0.14437 0.15268 0.15601 0.16295 0.16888 0.17621 0.18904 0.19380 0.20453 0.22808 0.23237 0.24028 0.24200 0.25445 0.27613 0.27791 0.28492 0.29442 0.30271 0.30592 0.31531 0.32777 0.33472 0.33944 0.35478 0.36819 0.36960 0.37370 0.38193 0.38869 0.39460 0.40293 0.41137 0.41664 0.42780 0.45146 0.45533 0.46625 0.50255 0.51173 0.51905 0.53679 0.55180 0.55763 0.59989 0.61126 0.62288 0.63291 0.63812 0.65662 0.66521 0.69868 0.71089 0.71968 0.73814 0.78759 0.80021 0.81942 0.83551 0.85427 0.89015 0.89713 0.92218 0.93392 0.94732 0.96985 0.99490 1.01738 1.04117 1.05623 1.06889 1.07893 1.08524 1.09265 1.11512 1.13362 1.16645 1.21129 1.23040 1.25289 1.32731 1.37054 1.38610 1.43438 1.48967 1.70604 5.89308 5.90421 5.91642 8.63214 22.30203 22.39126 22.47231 22.55206 22.58653 22.58862 22.62344 22.66389 22.69834 22.78831 31.46186 31.51304 41.54895 217.50275</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.086003 -0.300235 -0.492518 -0.415276 0.309505 0.274798 -0.338734 -0.385191 -0.326737 -0.848402 0.290461 -0.233745 -0.253508 -0.550862 0.313701 0.305920 0.244099 0.270368 0.225846 0.226213 0.226696 0.247395 0.296430 0.225223 0.225575 0.281021 0.267961</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.086003 -0.300235 -0.178817 -0.118845 0.309505 0.274798 -0.032814 -0.159345 0.187730 -0.148098 0.290461 -0.008522 -0.027933 -0.001880</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.83821458e-01 8.72625174e-01 2.21371256e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97321414e+02 3.86514116e+00 1.44231661e+02 1.20602007e+01 5.51414468e+00 7.17202874e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.1692 -0.0015 -0.0014 0.0012 6.4951 9.1721 19.1117 42.1590 63.2249</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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="75">18.4866 41.7320 63.2212 66.8538 106.4374 127.2430 171.2483 198.4030 220.7980 276.0082 279.3359 284.1854 368.6254 396.9572 420.4097 443.6232 472.2986 528.1067 541.6409 585.1785 599.3472 611.3561 704.2820 708.5075 726.9955 764.7609 771.5455 827.9701 858.3134 879.7445 950.1200 960.6604 978.8253 987.0171 993.9538 1039.9905 1041.6654 1047.0925 1108.1938 1134.7942 1169.1497 1173.3467 1195.7775 1213.6190 1238.0945 1274.8938 1297.5684 1301.7222 1367.2548 1378.1693 1394.9591 1438.6535 1440.3927 1444.2955 1454.6247 1480.9452 1483.8473 1492.7416 1523.3051 1596.3679 1620.3337 1643.8892 2948.8136 2993.3631 3016.3162 3051.6924 3065.7669 3086.2080 3120.9532 3135.7571 3154.9085 3160.1955 3192.3292 3535.6365 3545.7597</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">5.7389 5.9691 6.7050 4.6757 3.4977 4.8567 2.9986 1.0864 4.3508 3.8055 3.0260 3.8351 3.1417 1.4375 3.1257 2.9644 2.6504 4.9268 2.8308 3.4346 1.5343 4.5494 9.0535 4.8777 2.9854 1.3332 3.9712 3.9780 2.4221 1.3037 1.3663 2.3117 1.6231 2.5844 1.3026 1.9097 1.5237 2.1211 2.2546 2.1340 1.4235 1.1222 1.8428 1.5782 1.5146 2.0277 1.2484 1.6033 1.5795 3.0804 1.2850 1.1667 1.8841 1.2363 1.6573 1.0634 1.4584 1.7234 2.1523 6.0897 5.8193 4.0274 1.0401 1.0597 1.0978 1.0963 1.0624 1.0942 1.0870 1.0900 1.1120 1.0985 1.0948 1.0763 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0012 0.0061 0.0158 0.0123 0.0233 0.0463 0.0518 0.0252 0.1250 0.1708 0.1391 0.1825 0.2515 0.1335 0.3255 0.3437 0.3483 0.8096 0.4893 0.6929 0.3247 1.0018 2.6458 1.4426 0.9296 0.4594 1.3928 1.6067 1.0513 0.5945 0.7267 1.2569 0.9162 1.4834 0.7582 1.2170 0.9741 1.3702 1.6313 1.6191 1.1464 0.9102 1.5525 1.3696 1.3679 1.9418 1.2384 1.6006 1.7397 3.4472 1.4732 1.4228 2.3031 1.5194 2.0661 1.3741 1.8920 2.2626 2.9426 9.1435 9.0018 6.4125 5.3288 5.5941 5.8850 6.0151 5.8834 6.1405 6.2384 6.3149 6.5215 6.4634 6.5735 7.9274 7.9729</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.8904 0.7640 11.7263 1.7579 6.3777 5.5625 0.4790 0.7336 4.3477 1.4236 4.4475 2.7719 30.3312 13.6474 1.1598 9.0450 8.9624 3.0405 34.7714 29.4081 137.9935 21.5240 6.4969 13.8084 2.8300 94.9132 4.8076 0.5060 17.4547 3.5936 4.0458 17.1408 2.1536 5.9423 2.4289 2.2602 6.6922 16.7045 9.4567 0.9961 9.2376 3.4705 32.4768 66.7342 280.2943 14.8997 19.0329 91.6488 24.8902 44.4903 23.7958 20.8436 40.9771 46.8748 37.9674 33.7858 401.4599 12.9417 502.0266 85.5045 6.7492 123.4560 36.4472 57.1605 25.3537 6.7700 22.7876 17.2955 8.4981 20.8488 16.8460 28.5533 9.5383 17.5408 33.0648</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 8 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</array>
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                        x3="4.148898"
                        y3="0.198634"
                        z3="-1.638103"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.39235"
                        y3="1.548956"
                        z3="-0.733562"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.376488"
                        y3="-1.52958"
                        z3="0.23583"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.394608"
                        y3="-2.724344"
                        z3="-1.153083"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.145511"
                        y3="-2.824989"
                        z3="0.620157"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.736719"
                        y3="-3.179236"
                        z3="-0.083438"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.399617"
                        y3="-1.257237"
                        z3="-0.525707"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.397843"
                        y3="2.699591"
                        z3="0.33964"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.112763"
                        y3="0.856098"
                        z3="0.474151"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.091327"
                        y3="0.442768"
                        z3="1.454969"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.528138"
                        y3="0.745976"
                        z3="0.38282"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">199.57279999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13ClN2O/c1-8-4-2-3-5-9(8)13-10(14)12-7-6-11/h2-5,12-13H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,13,12,8,7,14,9,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:27ClO1NNC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s3;s7;s9;s9;s8;s10;s10;s10;s4;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
