<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078571</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.8665"
                        y3="0.0635"
                        z3="-1.0251"/>
                  <atom elementType="N" id="a2" x3="0.7962" y3="1.0818" z3="0.2687"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.8235"
                        y3="-1.1406"
                        z3="0.2445"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5100"
                        y3="0.7016"
                        z3="0.0954"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4666"
                        y3="-0.6899"
                        z3="0.0836"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5537"
                        y3="-0.0531"
                        z3="0.3525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6896"
                        y3="1.4328"
                        z3="-0.0475"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6615"
                        y3="-1.4110"
                        z3="-0.0798"/>
                  <atom elementType="C" id="a9" x3="3.0149" y3="0.0133" z3="0.5417"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8695"
                        y3="0.6991"
                        z3="-0.2088"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8577"
                        y3="-0.6975"
                        z3="-0.2251"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.1351"
                        y3="2.0332"
                        z3="0.3238"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.6961"
                        y3="2.5168"
                        z3="-0.0347"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.6630"
                        y3="-2.4962"
                        z3="-0.0938"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.3731"
                        y3="-0.8687"
                        z3="1.0808"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.3103"
                        y3="0.9006"
                        z3="1.1099"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.8131"
                        y3="1.2267"
                        z3="-0.3239"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7911"
                        y3="-1.2401"
                        z3="-0.3523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.55199999999996</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/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18ClNN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/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-26058.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=000078571.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078571</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">9 4 6 12 5 6 5 7 8 9 10 13 11 14 15 16 11 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.784 1.3714 1.3671 1.0115 1.376 1.3143 1.3922 1.3952 1.4052 1.4749 1.3987 1.0841 1.4004 1.0853 1.094 1.0943 1.3967 1.0872 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">4 4 6 5 2 2 5 3 3 4 2 2 3 4 4 10 5 5 11 1 1 1 6 6 15 7 7 11 8 8 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 2 2 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 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">6 12 12 6 5 7 7 4 8 8 3 9 9 10 13 13 11 14 14 6 15 16 15 16 16 11 17 17 10 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">107.7798 125.9293 126.2909 105.0389 104.387 132.2937 123.3193 110.8307 130.0001 119.1692 111.9636 121.2958 126.7406 116.7503 121.8639 121.3858 118.488 121.0518 120.4602 111.1942 107.4079 107.7195 110.5666 111.7503 108.0269 121.2454 119.3264 119.4282 121.0278 119.4226 119.5496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 12 12 4 4 12 12 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 13 13 5 5 14 14 7 7 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">5 7 5 7 3 9 3 9 4 8 2 9 3 8 3 8 10 13 10 13 11 14 11 14 1 15 16 1 15 16 11 17 11 17 10 18 10 18 8 18 8 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-0.0108 179.98 179.9634 -0.0457 0.0158 179.9891 -179.9583 0.015 0.0062 179.9991 -0.0134 -179.9849 0.003 -179.9908 -179.9889 0.0173 -179.9916 0.0052 -0.0023 179.9946 179.9927 -0.0065 -0.0148 179.9859 -89.965 150.8119 30.4434 90.0041 -29.219 -149.5876 -0.015 -179.9957 179.9881 0.0074 -0.0019 -179.9894 179.9974 0.0099 0.0173 -179.9952 179.998 -0.0145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">102</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3570 NPrTT= 18017 LenC2= 3327 LenP2D= 11804.</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= 132 RedAO= T EigKep= 6.59D-04 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 102</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="48">0.00170 0.01743 0.02019 0.02055 0.02075 0.02085 0.02106 0.02116 0.02119 0.02128 0.02136 0.02186 0.04324 0.04902 0.07496 0.13778 0.15437 0.15892 0.16000 0.16002 0.16014 0.16113 0.18328 0.21907 0.22209 0.22637 0.23899 0.24372 0.25009 0.28991 0.34344 0.34530 0.35146 0.35197 0.35356 0.35492 0.35868 0.39777 0.41512 0.42830 0.45368 0.45755 0.45844 0.46097 0.46511 0.50783 0.50981 0.63402</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.62784148D-07.</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">0.00094193 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000412 0.00000404</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="92">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="92">3.61905 2.64755 2.65006 1.92594 2.66963 2.54435 2.72080 2.66544 2.67263 2.80273 2.66604 2.06891 2.66245 2.06734 2.07225 2.07875 2.69731 2.07025 2.06966 1.87650 2.21529 2.18578 1.83300 1.82769 2.31905 2.13645 1.92446 2.26420 2.09449 1.96298 2.15182 2.16776 2.03504 2.13488 2.11326 2.05706 2.10001 2.12611 1.94261 1.85881 1.80289 1.92067 1.98705 1.94490 2.12404 2.08056 2.07859 2.11927 2.08627 2.07764 0.01382 -3.12754 3.04578 -0.09558 -0.00658 -3.11163 -3.04088 0.13726 0.01296 -3.13820 -0.00397 3.10069 -0.01680 3.13329 3.12459 -0.00851 -3.13542 0.00288 0.00644 -3.13845 -3.12602 0.01219 0.00521 -3.13977 -1.01500 -3.07151 1.01399 2.16743 0.11092 -2.08677 -0.00153 3.13955 -3.13987 0.00120 -0.00047 3.13966 -3.13863 0.00151 -0.00142 -3.14156 3.14069 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="92">0.00008 -0.00008 0.00014 -0.00001 0.00023 -0.00006 0.00003 -0.00001 -0.00006 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00008 0.00006 0.00003 -0.00009 -0.00002 -0.00008 0.00010 0.00008 -0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00006 0.00001 0.00002 -0.00001 -0.00007 0.00000 0.00005 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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="92">0.00020 0.00003 0.00046 0.00004 0.00027 0.00010 0.00031 -0.00003 -0.00009 -0.00024 0.00000 0.00004 -0.00002 0.00004 -0.00007 -0.00003 0.00009 0.00002 0.00002 -0.00013 0.00005 0.00014 -0.00026 -0.00001 0.00009 -0.00008 0.00017 -0.00020 0.00004 0.00024 -0.00015 -0.00009 0.00002 0.00006 -0.00008 0.00000 -0.00019 0.00020 0.00019 -0.00046 0.00003 -0.00006 -0.00017 0.00045 0.00002 0.00009 -0.00011 0.00001 0.00016 -0.00016 -0.00030 -0.00047 0.00061 0.00045 0.00019 -0.00094 -0.00071 -0.00183 -0.00022 0.00013 0.00002 0.00117 0.00033 0.00002 0.00047 0.00016 -0.00001 0.00014 -0.00019 -0.00005 -0.00041 -0.00033 -0.00003 0.00005 -0.00291 -0.00241 -0.00285 -0.00417 -0.00368 -0.00412 0.00012 0.00013 -0.00003 -0.00002 -0.00004 0.00002 -0.00012 -0.00006 0.00000 -0.00006 -0.00001 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="92">0.00030 -0.00015 0.00001 -0.00005 0.00041 -0.00013 -0.00015 -0.00001 -0.00007 0.00010 0.00005 0.00000 0.00001 -0.00001 0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00030 -0.00011 0.00008 0.00024 0.00014 -0.00038 -0.00026 -0.00016 0.00042 -0.00001 -0.00002 0.00005 0.00010 0.00005 -0.00016 -0.00009 -0.00014 0.00024 -0.00005 0.00026 -0.00016 -0.00029 0.00019 0.00007 0.00015 -0.00008 -0.00007 -0.00020 0.00021 -0.00001 -0.00100 -0.00059 0.00056 0.00097 0.00084 0.00060 -0.00072 -0.00097 -0.00039 0.00019 -0.00027 -0.00003 0.00088 0.00037 0.00052 0.00001 -0.00041 -0.00011 0.00006 0.00036 -0.00074 -0.00048 -0.00012 0.00014 0.00215 0.00204 0.00203 0.00188 0.00177 0.00176 -0.00003 0.00003 -0.00032 -0.00026 0.00016 -0.00001 -0.00011 -0.00028 -0.00008 0.00008 -0.00015 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="92">0.00050 -0.00012 0.00046 -0.00001 0.00068 -0.00003 0.00016 -0.00004 -0.00016 -0.00015 0.00006 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00008 0.00002 0.00002 -0.00015 0.00036 0.00005 -0.00019 0.00023 0.00024 -0.00046 -0.00009 -0.00036 0.00046 0.00023 -0.00016 -0.00002 0.00012 0.00012 -0.00024 -0.00010 -0.00034 0.00043 0.00014 -0.00020 -0.00013 -0.00035 0.00002 0.00053 0.00017 0.00001 -0.00018 -0.00019 0.00036 -0.00018 -0.00130 -0.00106 0.00117 0.00142 0.00103 -0.00035 -0.00142 -0.00280 -0.00061 0.00032 -0.00025 0.00114 0.00120 0.00039 0.00099 0.00017 -0.00042 0.00002 -0.00013 0.00031 -0.00115 -0.00081 -0.00015 0.00019 -0.00075 -0.00037 -0.00081 -0.00229 -0.00191 -0.00235 0.00008 0.00016 -0.00035 -0.00028 0.00011 0.00001 -0.00023 -0.00033 -0.00008 0.00002 -0.00016 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="92">3.61955 2.64743 2.65052 1.92593 2.67031 2.54431 2.72097 2.66540 2.67247 2.80259 2.66609 2.06895 2.66244 2.06737 2.07223 2.07877 2.69739 2.07027 2.06967 1.87634 2.21565 2.18583 1.83282 1.82791 2.31928 2.13599 1.92437 2.26383 2.09495 1.96320 2.15166 2.16774 2.03516 2.13500 2.11303 2.05696 2.09967 2.12655 1.94275 1.85861 1.80276 1.92032 1.98707 1.94542 2.12421 2.08056 2.07841 2.11908 2.08664 2.07747 0.01252 -3.12859 3.04695 -0.09416 -0.00555 -3.11197 -3.04230 0.13447 0.01235 -3.13789 -0.00422 3.10183 -0.01560 3.13367 3.12558 -0.00834 -3.13584 0.00290 0.00630 -3.13814 -3.12718 0.01138 0.00505 -3.13958 -1.01575 -3.07188 1.01318 2.16514 0.10901 -2.08912 -0.00144 3.13971 -3.14022 0.00093 -0.00036 3.13967 -3.13886 0.00117 -0.00150 -3.14154 3.14054 0.00050</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">0.000232 0.000044 0.004992 0.000942</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">-5.153618e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">9 4 6 12 5 6 5 7 8 9 10 13 11 14 15 16 11 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.9151 1.401 1.4024 1.0192 1.4127 1.3464 1.4398 1.4105 1.4143 1.4831 1.4108 1.0948 1.4089 1.094 1.0966 1.1 1.4274 1.0955 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">4 4 6 5 2 2 5 3 3 4 2 2 3 4 4 10 5 5 11 1 1 1 6 6 15 7 7 11 8 8 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 2 2 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 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">6 12 12 6 5 7 7 4 8 8 3 9 9 10 13 13 11 14 14 6 15 16 15 16 16 11 17 17 10 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">107.5153 126.927 125.236 105.0234 104.7189 132.8715 122.4096 110.2634 129.7289 120.0056 112.4704 123.2902 124.2037 116.5989 122.3196 121.0811 117.8607 120.3217 121.8173 111.3036 106.5022 103.2978 110.0464 113.8494 111.4344 121.6984 119.2071 119.0945 121.4253 119.5346 119.0401</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 6 12 12 4 4 12 12 6 6 5 5 2 2 7 7 2 2 5 5 3 3 4 4 2 2 2 3 3 3 4 4 13 13 5 5 14 14 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">5 7 5 7 3 9 3 9 4 8 2 9 3 8 3 8 10 13 10 13 11 14 11 14 1 15 16 1 15 16 11 17 11 17 10 18 10 18 8 18 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">0.7921 -179.1947 174.5104 -5.4764 -0.3768 -178.283 -174.2293 7.8645 0.7423 -179.8058 -0.2273 177.6565 -0.9626 179.5242 179.0258 -0.4874 -179.6465 0.1651 0.3687 -179.8197 -179.1079 0.6982 0.2983 -179.8956 -58.1551 -175.9844 58.0972 124.1845 6.3552 -119.5632 -0.0874 179.883 -179.9014 0.0689 -0.0271 179.8893 -179.8301 0.0863 -0.0811 -179.998 179.9485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.8665"
                                 y3="0.0635"
                                 z3="-1.0251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="0.7962" y3="1.0818" z3="0.2687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.8235"
                                 y3="-1.1406"
                                 z3="0.2445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5100"
                                 y3="0.7016"
                                 z3="0.0954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4666"
                                 y3="-0.6899"
                                 z3="0.0836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5537"
                                 y3="-0.0531"
                                 z3="0.3525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6896"
                                 y3="1.4328"
                                 z3="-0.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6615"
                                 y3="-1.4110"
                                 z3="-0.0798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.0149" y3="0.0133" z3="0.5417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8695"
                                 y3="0.6991"
                                 z3="-0.2088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8577"
                                 y3="-0.6975"
                                 z3="-0.2251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.1351"
                                 y3="2.0332"
                                 z3="0.3238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.6961"
                                 y3="2.5168"
                                 z3="-0.0347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.6630"
                                 y3="-2.4962"
                                 z3="-0.0938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.3731"
                                 y3="-0.8687"
                                 z3="1.0808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.3103"
                                 y3="0.9006"
                                 z3="1.1099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.8131"
                                 y3="1.2267"
                                 z3="-0.3239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.7911"
                                 y3="-1.2401"
                                 z3="-0.3523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.55199999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18ClNN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0066948 0.5026616 0.4622484</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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="132">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">0.74382 1.22405 0.97386 1.01193 1.08388 0.92062 1.79834 1.80337 1.78675 0.22795 0.22741 0.22855 0.86427 0.93009 0.72126 0.88435 0.96123 0.60183 1.15909 0.83108 0.83334 0.70951 0.99932 1.00802 1.14850 0.10913 0.16828 0.45147 1.15971 0.83033 0.88604 0.73454 0.93686 1.12852 0.88521 -0.05543 0.23939 0.27260 1.17424 0.81392 0.76423 0.24825 0.85817 0.94276 0.84192 -0.09106 -0.02499 0.19661 1.17424 0.81391 0.76488 0.34097 0.89917 0.91229 0.83683 -0.06468 0.09082 0.21407 1.17429 0.81412 0.77448 0.23698 0.91759 0.83144 0.84595 -0.17912 0.10610 0.21216 1.17429 0.81414 0.74583 0.52291 0.90610 0.94254 0.80123 0.03822 0.18559 0.24816 1.17436 0.81405 0.75336 0.54540 0.91231 0.95460 0.75847 0.01523 0.18788 0.22692 1.17422 0.81414 0.71975 0.86903 0.87925 1.00154 0.80940 0.12705 0.31661 0.09229 1.17438 0.81413 0.75601 0.51084 0.93103 0.92563 0.76644 0.09529 -0.00437 0.24227 1.17437 0.81415 0.75407 0.50965 0.93407 0.92004 0.77476 0.11468 -0.01501 0.25020 0.49353 0.19253 0.51918 0.24328 0.51706 0.23019 0.50714 0.18669 0.51259 0.22598 0.51945 0.24889 0.51923 0.24713</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8540 3.5475 1.6676</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0118</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.2085 -64.6797 -73.4165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5941 7.4275 1.3748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5597 4.0886 -4.6483 4.5941 7.4275 1.3748</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-121.7073 13.7394 19.5868 -33.9229 0.7678 24.1151 -17.5339 -1.4071 7.5783 1.2161</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2543.7787 -371.3758 -184.6219 -12.9310 158.2011 15.3888 6.9878 59.2166 -0.1878 -463.0770 -460.6453 -107.7520 1.3805 31.1622 -1.9810</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.967529"
                                 y3="0.811437"
                                 z3="-0.842569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.82461"
                                 y3="1.101376"
                                 z3="0.198154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.815576"
                                 y3="-1.180156"
                                 z3="0.329529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.516059"
                                 y3="0.72368"
                                 z3="0.047095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.504864"
                                 y3="-0.712649"
                                 z3="0.146197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.577788"
                                 y3="-0.070644"
                                 z3="0.358413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.702491"
                                 y3="1.457979"
                                 z3="-0.159456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.714903"
                                 y3="-1.437944"
                                 z3="0.046267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.043728"
                                 y3="-0.071836"
                                 z3="0.583651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.896899"
                                 y3="0.71368"
                                 z3="-0.258356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.904034"
                                 y3="-0.710019"
                                 z3="-0.156504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.21032"
                                 y3="2.040258"
                                 z3="0.10639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.708922"
                                 y3="2.549996"
                                 z3="-0.237471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.712599"
                                 y3="-2.529269"
                                 z3="0.122538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.419527"
                                 y3="-1.101744"
                                 z3="0.607498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.357208"
                                 y3="0.491206"
                                 z3="1.475153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.843899"
                                 y3="1.241152"
                                 z3="-0.416939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.856517"
                                 y3="-1.244204"
                                 z3="-0.23969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.55199999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18ClNN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.323418 0.000000 3.908333 2.285329 0.000000 4.571844 1.401022 2.340430 0.000000 4.827297 2.249641 1.412705 1.439787 0.000000 2.816253 1.402352 1.346410 2.260987 2.189668 0.000000 5.747502 2.577069 3.679609 1.410489 2.497871 3.655832 0.000000 6.175741 3.594488 2.559300 2.471811 1.414297 3.578933 2.903247 0.000000 1.915119 2.539591 2.501522 3.686844 3.632425 1.483143 5.041739 4.979920 0.000000 6.889937 3.769394 4.208882 2.400375 2.814233 4.584582 1.410805 2.473742 6.051203 0.000000 7.071343 4.160494 3.780575 2.792735 2.418191 4.556387 2.478695 1.408908 6.027518 1.427356 0.000000 3.164289 1.019163 3.252182 2.171929 3.243753 2.157419 2.982313 4.545155 2.837271 4.331523 4.955910 0.000000 5.967481 2.950771 4.539671 2.199848 3.498830 4.245621 1.094820 3.998026 5.489620 2.187186 3.473118 2.983294 0.000000 6.660000 4.429980 2.873085 3.466854 2.181580 4.114258 3.997220 1.093989 5.373476 3.473379 2.192499 5.424416 5.092009 0.000000 2.462369 3.428541 2.619920 4.374364 3.970521 2.125374 5.777150 5.175943 1.096587 6.628929 6.381580 3.873485 6.352178 5.348993 0.000000 2.418031 2.901222 3.250508 4.134681 4.258050 2.174654 5.404364 5.611564 1.100028 6.493720 6.580911 2.980302 5.730390 6.054401 1.814993 0.000000 7.834809 4.710929 5.303834 3.399651 3.909427 5.631756 2.167704 3.453222 7.082692 1.095530 2.181340 5.143693 2.510660 4.364579 7.700389 7.483206 0.000000 8.112017 5.254179 4.707076 3.887605 3.415412 5.591658 3.456596 2.169290 7.047391 2.180487 1.095216 6.048165 4.359831 2.525666 7.326585 7.615127 2.491700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8899684 0.4862568 0.4359570</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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3570 NPrTT= 18017 LenC2= 3312 LenP2D= 11707.</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= 132 RedAO= T EigKep= 7.16D-04 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18.</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">-877.809699235517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.818572349940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008873114423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.927234893167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108662543227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.932288454509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005053561342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.972709502659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040421048150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974171573295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001462070636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974293121614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121548319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974311561437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018439823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974312580412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001018975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974360407481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047827069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974360647631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974360601736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974360671192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974360675884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974360676198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974360676211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.974360676207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-877.974360676</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">8.755243005549e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.335110298901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.469362869867e+02</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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   939524096 MDV=   900920624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920624 LenY=   900902759</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=   8778 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">-3.36003529e-01 1.39569593e+00 6.56068963e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023577799 0.002760539 -0.037773424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005031704 0.032925942 0.001288056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009846158 -0.036504085 0.001843885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012576711 0.026353006 -0.002009095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025172422 -0.029657643 -0.004347372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027589012 0.002475348 0.008892540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003598248 0.006864864 -0.000204088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004139588 -0.008025377 -0.000426134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009927228 -0.005638081 0.032346418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004768262 0.018493474 -0.000312278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000479142 -0.018368363 -0.000181909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988702 0.005564599 -0.000242488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000855670 0.007555129 -0.000098825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918103 -0.006145376 0.000084742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002209 -0.003689194 0.000608599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000928111 0.004755954 0.001836404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004778957 0.003154683 -0.000617837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004581151 -0.002875419 -0.000687193</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037773424</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013631708</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989116079652</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989136340717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020261064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989134626361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001714355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989136981190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002354829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989137058611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989137069931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989137072479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989137072621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989137072624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989137072642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-877.989137073</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">8.746602199337e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.307701444614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.337662372416e+02</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=39779725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72442 IEndB=       72442 NGot=   939524096 MDV=   900920624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920624 LenY=   900902759</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-100.696004 -14.064485 -14.002415 -9.985678 -9.974947 -9.957077 -9.936855 -9.921571 -9.915859 -9.912746 -9.910632 -9.174462 -7.000372 -6.986696 -6.986328 -0.949358 -0.818864 -0.787225 -0.768037 -0.693588 -0.683428 -0.639326 -0.580221 -0.556263 -0.549287 -0.498891 -0.468299 -0.437579 -0.423919 -0.406855 -0.399278 -0.394875 -0.385343 -0.368175 -0.331160 -0.322718 -0.309153 -0.282604 -0.265869 -0.261626 -0.231145 -0.217127 -0.212461 -0.081382 -0.036626 -0.023439 0.011718 0.045675 0.085936 0.105403 0.109363 0.118019 0.127277 0.140801 0.146981 0.151638 0.171509 0.188251 0.191164 0.215586 0.233027 0.245837 0.254411 0.268535 0.271048 0.295812 0.314668 0.319727 0.325618 0.333169 0.344921 0.362417 0.365408 0.370598 0.378695 0.384659 0.394687 0.399731 0.426340 0.426508 0.443664 0.463126 0.475407 0.478523 0.502034 0.563010 0.571416 0.592894 0.603538 0.616664 0.620796 0.626260 0.643462 0.682899 0.693181 0.711254 0.729908 0.769285 0.825981 0.875424 0.886106 0.903549 0.926426 0.945464 0.975998 1.004922 1.010860 1.085131 1.110537 1.133649 1.141754 1.183613 1.195853 1.267034 1.417897 1.442146 1.467490 5.893511 5.902769 5.916043 8.648563 22.306085 22.432606 22.530667 22.563771 22.587240 22.628028 22.661332 22.761582 31.472435 31.548773 217.520248</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">137.017163 22.044431 22.046702 15.955450 15.956930 15.954050 15.953222 15.955499 15.956631 15.955001 15.956500 21.398582 20.479931 20.497536 20.498063 1.791823 2.084954 1.867429 2.037961 2.065993 1.671045 1.938579 1.536561 1.607448 1.698375 1.292947 1.509356 1.288680 1.252277 1.366067 1.327713 1.255711 1.507909 1.808016 1.469959 1.398187 1.176707 1.413842 2.318787 2.324418 1.926838 1.363163 1.403675 2.034521 1.746447 1.670076 1.982543 1.375579 1.248274 1.816353 1.321231 1.308428 1.233556 1.484177 1.389193 1.190422 1.001150 1.932677 1.873587 1.506579 1.415905 1.214739 1.233150 1.285294 1.379392 1.399651 1.436506 1.421668 1.349659 1.873400 1.861664 1.837773 2.082771 1.641070 2.453263 1.912403 1.521050 1.788322 2.269779 2.191867 1.819250 2.266314 1.969879 2.191174 2.784901 2.053899 2.011809 2.308292 2.280823 2.722041 2.496249 2.517927 2.448420 2.616550 2.969718 2.748299 3.085995 2.830057 2.956949 2.807726 2.756798 2.954184 2.846034 2.887047 2.975168 3.266386 3.018036 2.795552 2.674218 2.675694 2.745136 2.563925 2.579816 2.734346 3.826879 2.968155 4.088207 16.520779 16.519973 16.569355 34.754593 57.408667 57.412553 57.409393 57.404786 57.384364 57.394012 57.396030 57.381268 80.072550 80.068638 561.704732</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.746602199337D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT707.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:16:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.006407 -0.417734 -0.017758 0.275949 0.017488 0.266002 -0.378999 -0.342582 -0.803278 -0.211655 -0.230968 0.313946 0.237542 0.252752 0.306163 0.261432 0.231660 0.233635</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="38">-9.95708 -9.93686 -9.92157 -9.91586 -9.91275 -9.91063 -9.17446 -7.00037 -6.98670 -6.98633 -0.94936 -0.81886 -0.78722 -0.76804 -0.69359 -0.68343 -0.63933 -0.58022 -0.55626 -0.54929 -0.49889 -0.46830 -0.43758 -0.42392 -0.40686 -0.39928 -0.39487 -0.38534 -0.36817 -0.33116 -0.32272 -0.30915 -0.28260 -0.26587 -0.26163 -0.23115 -0.21713 -0.21246</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.08138 -0.03663 -0.02344 0.01172 0.04567 0.08594 0.10540 0.10936 0.11802 0.12728 0.14080 0.14698 0.15164 0.17151 0.18825 0.19116 0.21559 0.23303 0.24584 0.25441 0.26853 0.27105 0.29581 0.31467 0.31973 0.32562 0.33317 0.34492 0.36242 0.36541 0.37060 0.37869 0.38466 0.39469 0.39973 0.42634 0.42651 0.44366 0.46313 0.47541 0.47852 0.50203 0.56301 0.57142 0.59289 0.60354 0.61666 0.62080 0.62626 0.64346 0.68290 0.69318 0.71125 0.72991 0.76929 0.82598 0.87542 0.88611 0.90355 0.92643 0.94546 0.97600 1.00492 1.01086 1.08513 1.11054 1.13365 1.14175 1.18361 1.19585 1.26703 1.41790 1.44215 1.46749 5.89351 5.90277 5.91604 8.64856 22.30608 22.43261 22.53067 22.56377 22.58724 22.62803 22.66133 22.76158 31.47243 31.54877 217.52025</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="132">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="132">-100.69600 -14.06448 -14.00242 -9.98568 -9.97495 -9.95708 -9.93686 -9.92157 -9.91586 -9.91275 -9.91063 -9.17446 -7.00037 -6.98670 -6.98633 -0.94936 -0.81886 -0.78722 -0.76804 -0.69359 -0.68343 -0.63933 -0.58022 -0.55626 -0.54929 -0.49889 -0.46830 -0.43758 -0.42392 -0.40686 -0.39928 -0.39487 -0.38534 -0.36817 -0.33116 -0.32272 -0.30915 -0.28260 -0.26587 -0.26163 -0.23115 -0.21713 -0.21246 -0.08138 -0.03663 -0.02344 0.01172 0.04567 0.08594 0.10540 0.10936 0.11802 0.12728 0.14080 0.14698 0.15164 0.17151 0.18825 0.19116 0.21559 0.23303 0.24584 0.25441 0.26853 0.27105 0.29581 0.31467 0.31973 0.32562 0.33317 0.34492 0.36242 0.36541 0.37060 0.37869 0.38466 0.39469 0.39973 0.42634 0.42651 0.44366 0.46313 0.47541 0.47852 0.50203 0.56301 0.57142 0.59289 0.60354 0.61666 0.62080 0.62626 0.64346 0.68290 0.69318 0.71125 0.72991 0.76929 0.82598 0.87542 0.88611 0.90355 0.92643 0.94546 0.97600 1.00492 1.01086 1.08513 1.11054 1.13365 1.14175 1.18361 1.19585 1.26703 1.41790 1.44215 1.46749 5.89351 5.90277 5.91604 8.64856 22.30608 22.43261 22.53067 22.56377 22.58724 22.62803 22.66133 22.76158 31.47243 31.54877 217.52025</array>
                        <matrix cols="132"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="132">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00115 -0.00005 0.00005 0.00094 0.00001 0.01768 0.02084 0.01771 0.00246 -0.01453 0.00069 -0.00169 0.00551 0.00176 0.00224 -0.00026 0.00419 0.00257 0.00110 -0.00140 -0.00056 0.00641 0.00055 0.00004 0.00036 -0.00011 0.00027 -0.00028 -0.00006 -0.00096 -0.00038 -0.00613 -0.00473 -0.00278 -0.00371 -0.00213 0.00304 0.00014 0.00268 0.00072 -0.00058 0.00157 -0.00055 -0.00142 -0.00115 -0.00128 -0.00002 0.00015 -0.00131 -0.00003 0.00232 0.00037 0.00006 0.00240 -0.00334 -0.00216 0.00041 -0.00097 0.00039 -0.00041 -0.00119 -0.00123 -0.00039 -0.00351 0.00099 -0.00160 -0.00119 0.00144 -0.00692 0.00502 -0.00697 -0.00964 0.00136 0.00944 0.00802 -0.00336 0.00822 0.00031 0.00328 0.00687 0.00090 -0.00190 -0.00193 0.00073 -0.00405 -0.00892 -0.00395 0.00578 -0.00409 -0.00078 0.00227 0.00085 -0.00308 0.02006 -0.00471 -0.00083 -0.00138 0.00392 -0.00079 -0.00009 0.00187 -0.00177 -0.00101 0.00001 0.00031 0.00029 -0.00079 -0.00451 0.11080 -0.00053 -0.00020 -0.00003 -0.00001 0.00038 -0.00002 0.00003 -0.00001 0.00007 -0.00003 -1.51541 0.67118 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.32928 0.00328 -0.00015 0.00013 0.00278 0.00001 0.05314 0.06265 0.05334 0.00740 -0.04380 0.00209 -0.00510 0.01664 0.00530 0.00678 -0.00080 0.01268 0.00780 0.00333 -0.00423 -0.00169 0.01947 0.00168 0.00012 0.00111 -0.00033 0.00079 -0.00085 -0.00022 -0.00290 -0.00116 -0.01876 -0.01451 -0.00850 -0.01148 -0.00630 0.00925 0.00041 0.00798 0.00219 -0.00175 0.00470 -0.00170 -0.00433 -0.00368 -0.00388 -0.00009 0.00033 -0.00409 -0.00008 0.00721 0.00135 0.00032 0.00689 -0.00974 -0.00654 0.00125 -0.00296 0.00118 -0.00128 -0.00334 -0.00358 -0.00132 -0.01044 0.00287 -0.00472 -0.00342 0.00417 -0.01992 0.01462 -0.02032 -0.02823 0.00390 0.02731 0.02328 -0.00964 0.02395 0.00077 0.00957 0.01996 0.00265 -0.00545 -0.00553 0.00207 -0.01145 -0.02533 -0.01132 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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   Cl 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">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">0.74384 1.22403 0.97412 1.01235 1.08166 0.93197 1.79772 1.79825 1.79114 0.22841 0.22826 0.22873 0.85121 0.85952 0.77010 0.90907 0.89951 0.74245 1.15914 0.83110 0.82891 0.73814 0.97942 0.99860 1.14450 0.11931 0.18643 0.45136 1.15984 0.83022 0.89223 0.77103 0.91903 1.10557 0.87375 -0.02988 0.25267 0.29342 1.17433 0.81400 0.76261 0.29333 0.84142 0.92394 0.82982 -0.10021 -0.03843 0.19963 1.17434 0.81397 0.76259 0.39674 0.88406 0.89128 0.82456 -0.05498 0.07244 0.22563 1.17439 0.81418 0.77629 0.25246 0.90424 0.81377 0.83627 -0.18009 0.11078 0.21291 1.17433 0.81417 0.74612 0.53626 0.89668 0.93688 0.79703 0.03460 0.17568 0.25017 1.17438 0.81408 0.75326 0.55370 0.90525 0.94874 0.75904 0.02188 0.17287 0.22905 1.17439 0.81410 0.72505 0.86897 0.85917 0.94711 0.80705 0.12237 0.26934 0.14747 1.17442 0.81417 0.75611 0.52545 0.92447 0.91237 0.76084 0.09244 -0.00039 0.24693 1.17441 0.81418 0.75375 0.52485 0.92871 0.90684 0.77008 0.11539 -0.00883 0.25020 0.48708 0.19231 0.51384 0.25011 0.51239 0.23634 0.50477 0.18964 0.50723 0.21272 0.51544 0.25789 0.51541 0.25588</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.072340 -0.436916 -0.067881 0.299566 0.009374 0.284806 -0.361913 -0.332254 -0.735012 -0.206811 -0.229571 0.320603 0.236053 0.251271 0.305595 0.280055 0.226665 0.228710</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.75442126e-01 1.00459864e+00 5.01918274e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2085 2.5534 1.2757</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.9579 -65.0755 -73.9099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9264 6.9692 0.7218</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3565 4.2389 -4.5955 0.9264 6.9692 0.7218</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-132.6007 -12.8372 12.8207 -36.8069 -21.2392 20.7258 -17.9384 -8.5202 1.9828 3.3651</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2670.1324 -432.4031 -165.1101 -167.9928 134.6688 -95.7430 36.8001 41.9532 39.6947 -491.4718 -475.6803 -115.4345 11.1768 16.8050 -32.7982</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">-877.9891371</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.984E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.571E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2650712,3.1515447,-3.4166158,0.6887606,5.181458,0.5366081</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4754421 1.0045986 0.5019183</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.96752901"
                        y3="0.81143694"
                        z3="-0.84256875">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000037996 0.000038425 -0.000050407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000101915 0.000169161 -0.000215921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000289527 -0.000114990 0.000067854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000198919 0.000068060 0.000099454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000374101 0.000110392 -0.000122232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000041448 -0.000201202 0.000128594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015902 -0.000046684 0.000031292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000040617 -0.000017501 -0.000008699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028296 -0.000018489 0.000030362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021345 0.000021621 -0.000003984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017064 -0.000042203 0.000017802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010179 -0.000004463 0.000065232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018921 0.000010191 -0.000014554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000039848 -0.000002737 0.000005900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000048581 -0.000018132 -0.000020409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006412 0.000020054 -0.000000775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003871 0.000001647 -0.000002170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013723 0.000026850 -0.000007339</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.82460956"
                        y3="1.10137588"
                        z3="0.1981537"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.81557565"
                        y3="-1.18015639"
                        z3="0.32952928"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5160585"
                        y3="0.72367986"
                        z3="0.04709482"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.50486388"
                        y3="-0.71264861"
                        z3="0.14619743"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.57778827"
                        y3="-0.07064378"
                        z3="0.35841261"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.70249089"
                        y3="1.45797858"
                        z3="-0.15945643"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.71490305"
                        y3="-1.43794434"
                        z3="0.04626749"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.04372796"
                        y3="-0.07183612"
                        z3="0.58365072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.89689867"
                        y3="0.71368022"
                        z3="-0.25835598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90403351"
                        y3="-0.71001913"
                        z3="-0.15650358"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2103198"
                        y3="2.04025839"
                        z3="0.10639017"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.70892179"
                        y3="2.54999636"
                        z3="-0.2374711"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.71259869"
                        y3="-2.52926874"
                        z3="0.1225383"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.41952713"
                        y3="-1.1017439"
                        z3="0.60749805"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.35720807"
                        y3="0.49120644"
                        z3="1.4751527"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.84389944"
                        y3="1.24115183"
                        z3="-0.41693909"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.85651702"
                        y3="-1.24420351"
                        z3="-0.23969035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.55199999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18ClNN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078571</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7ClN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.96753"
                        y3="0.81144"
                        z3="-0.84257"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.82461"
                        y3="1.10138"
                        z3="0.19815"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.81558"
                        y3="-1.18016"
                        z3="0.32953"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51606"
                        y3="0.72368"
                        z3="0.0471"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.50486"
                        y3="-0.71265"
                        z3="0.1462"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.57779"
                        y3="-0.07064"
                        z3="0.35841"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.70249"
                        y3="1.45798"
                        z3="-0.15946"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7149"
                        y3="-1.43794"
                        z3="0.04627"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.04373"
                        y3="-0.07184"
                        z3="0.58365"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8969"
                        y3="0.71368"
                        z3="-0.25836"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90403"
                        y3="-0.71002"
                        z3="-0.1565"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.21032"
                        y3="2.04026"
                        z3="0.10639"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.70892"
                        y3="2.5500"
                        z3="-0.23747"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.7126"
                        y3="-2.52927"
                        z3="0.12254"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.41953"
                        y3="-1.10174"
                        z3="0.6075"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.35721"
                        y3="0.49121"
                        z3="1.47515"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.8439"
                        y3="1.24115"
                        z3="-0.41694"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.85652"
                        y3="-1.2442"
                        z3="-0.23969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.55199999999996</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/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18ClNN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/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-442.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=000078571-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078571</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000318 0.000098 0.004665 0.001381</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">-7.942929e-07</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">621.2858273861</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.967529"
                                 y3="0.811437"
                                 z3="-0.842569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.82461"
                                 y3="1.101376"
                                 z3="0.198154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.815576"
                                 y3="-1.180156"
                                 z3="0.329529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.516059"
                                 y3="0.72368"
                                 z3="0.047095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.504864"
                                 y3="-0.712649"
                                 z3="0.146197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.577788"
                                 y3="-0.070644"
                                 z3="0.358413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.702491"
                                 y3="1.457979"
                                 z3="-0.159456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.714903"
                                 y3="-1.437944"
                                 z3="0.046267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.043728"
                                 y3="-0.071836"
                                 z3="0.583651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.896899"
                                 y3="0.71368"
                                 z3="-0.258356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.904034"
                                 y3="-0.710019"
                                 z3="-0.156504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.21032"
                                 y3="2.040258"
                                 z3="0.10639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.708922"
                                 y3="2.549996"
                                 z3="-0.237471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.712599"
                                 y3="-2.529269"
                                 z3="0.122538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.419527"
                                 y3="-1.101744"
                                 z3="0.607498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.357208"
                                 y3="0.491206"
                                 z3="1.475153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.843899"
                                 y3="1.241152"
                                 z3="-0.416939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.856517"
                                 y3="-1.244204"
                                 z3="-0.23969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.55199999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18ClNN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.323418 0.000000 3.908333 2.285329 0.000000 4.571845 1.401023 2.340430 0.000000 4.827297 2.249642 1.412705 1.439787 0.000000 2.816254 1.402352 1.346409 2.260988 2.189668 0.000000 5.747503 2.577070 3.679609 1.410489 2.497871 3.655832 0.000000 6.175741 3.594488 2.559300 2.471810 1.414296 3.578933 2.903247 0.000000 1.915120 2.539590 2.501522 3.686844 3.632425 1.483143 5.041739 4.979920 0.000000 6.889937 3.769395 4.208883 2.400375 2.814233 4.584582 1.410806 2.473741 6.051203 0.000000 7.071343 4.160495 3.780576 2.792735 2.418192 4.556388 2.478695 1.408909 6.027519 1.427355 0.000000 3.164289 1.019163 3.252181 2.171930 3.243754 2.157419 2.982313 4.545155 2.837271 4.331524 4.955910 0.000000 5.967481 2.950772 4.539671 2.199848 3.498830 4.245621 1.094819 3.998026 5.489620 2.187186 3.473118 2.983295 0.000000 6.660000 4.429981 2.873085 3.466854 2.181580 4.114258 3.997220 1.093989 5.373476 3.473379 2.192499 5.424416 5.092009 0.000000 2.462369 3.428541 2.619919 4.374364 3.970521 2.125374 5.777151 5.175943 1.096587 6.628929 6.381581 3.873484 6.352178 5.348993 0.000000 2.418031 2.901222 3.250507 4.134681 4.258050 2.174654 5.404364 5.611564 1.100028 6.493720 6.580912 2.980302 5.730390 6.054402 1.814993 0.000000 7.834808 4.710929 5.303834 3.399651 3.909426 5.631755 2.167704 3.453222 7.082692 1.095529 2.181339 5.143693 2.510659 4.364579 7.700389 7.483206 0.000000 8.112017 5.254180 4.707076 3.887605 3.415412 5.591658 3.456596 2.169290 7.047391 2.180487 1.095216 6.048165 4.359831 2.525665 7.326584 7.615127 2.491700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7ClN2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.555277"
                                 y3="-0.408295"
                                 z3="-0.561959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.419328"
                                 y3="-0.822336"
                                 z3="0.457604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.169313"
                                 y3="1.423079"
                                 z3="0.113604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.945907"
                                 y3="-0.632457"
                                 z3="0.206716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.087194"
                                 y3="0.786324"
                                 z3="0.006503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.040246"
                                 y3="0.433008"
                                 z3="0.385731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.040728"
                                 y3="-1.518825"
                                 z3="0.134629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.360598"
                                 y3="1.339093"
                                 z3="-0.263905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.487815"
                                 y3="0.640571"
                                 z3="0.633068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.300604"
                                 y3="-0.945647"
                                 z3="-0.138415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.458914"
                                 y3="0.459401"
                                 z3="-0.333664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.90338"
                                 y3="-1.712218"
                                 z3="0.569391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.931134"
                                 y3="-2.597817"
                                 z3="0.284275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.474151"
                                 y3="2.416605"
                                 z3="-0.41519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.753928"
                                 y3="1.688538"
                                 z3="0.450165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.821181"
                                 y3="0.308837"
                                 z3="1.627493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.180794"
                                 y3="-1.594809"
                                 z3="-0.201947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.457297"
                                 y3="0.857856"
                                 z3="-0.543338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.55199999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18ClNN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8899682 0.4862568 0.4359570</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= 3570 NPrTT= 18017 LenC2= 3312 LenP2D= 11707.</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= 132 RedAO= T EigKep= 7.16D-04 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18.</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">-877.834239669610</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.823262840901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010976828710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.939764376808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116501535907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.945965359928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006200983120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.987165040801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041199680873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.988872313136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001707272335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989072654787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200341651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989092487876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019833089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989093378725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000890850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989148747739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055369014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989148802316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989148835039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989148915345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989148920014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989148920504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989148920529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.989148920538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-877.989148921</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">8.746601866863e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.307701328938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.337661659450e+02</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=39779941.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72658 IEndB=       72658 NGot=   402653184 MDV=   364049496</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   364049496 LenY=   364031631</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=   8778 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 402652868 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=39712808.</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= 8778 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 4.24D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 7.90D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 5.98D-01 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 3.91D-04 3.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 1.11D-07 3.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 9.17D-12 3.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 1.10D-15 5.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 270 with 57 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 109.94 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">173.610 1.298 101.751 -6.413 -1.133 54.468</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">325.095 11.295 226.293 -17.500 -6.441 88.548</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">PT472.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:18:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-100.69601 -14.06449 -14.00242 -9.98568 -9.97495 -9.95708 -9.93685 -9.92157 -9.91586 -9.91275 -9.91063 -9.17446 -7.00037 -6.98670 -6.98633 -0.94936 -0.81887 -0.78723 -0.76804 -0.69359 -0.68343 -0.63933 -0.58022 -0.55626 -0.54929 -0.49889 -0.46830 -0.43758 -0.42392 -0.40685 -0.39928 -0.39487 -0.38534 -0.36817 -0.33116 -0.32272 -0.30915 -0.28260 -0.26587 -0.26163 -0.23115 -0.21713 -0.21246</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.08138 -0.03662 -0.02344 0.01171 0.04567 0.08593 0.10541 0.10936 0.11802 0.12728 0.14080 0.14698 0.15163 0.17147 0.18825 0.19117 0.21558 0.23303 0.24584 0.25442 0.26853 0.27104 0.29579 0.31467 0.31969 0.32565 0.33316 0.34492 0.36240 0.36539 0.37060 0.37870 0.38463 0.39471 0.39972 0.42632 0.42650 0.44369 0.46312 0.47539 0.47852 0.50203 0.56301 0.57144 0.59289 0.60352 0.61666 0.62081 0.62624 0.64344 0.68290 0.69319 0.71126 0.72988 0.76928 0.82598 0.87544 0.88612 0.90355 0.92644 0.94547 0.97599 1.00493 1.01085 1.08511 1.11052 1.13365 1.14175 1.18363 1.19585 1.26703 1.41788 1.44213 1.46747 5.89354 5.90279 5.91603 8.64856 22.30609 22.43261 22.53067 22.56377 22.58724 22.62803 22.66133 22.76158 31.47243 31.54877 217.52025</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl N N C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.072353 -0.436896 -0.067852 0.299552 0.009398 0.284762 -0.361905 -0.332253 -0.734974 -0.206818 -0.229547 0.320592 0.236033 0.251267 0.305601 0.280042 0.226660 0.228690</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.072353 -0.116304 -0.067852 0.299552 0.009398 0.284762 -0.125871 -0.080986 -0.149331 0.019842 -0.000857</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">3.89153425e-01 -9.27141068e-01 6.90099311e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73609607e+02 1.29777394e+00 1.01750914e+02 -6.41290238e+00 -1.13334592e+00 5.44675982e+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">-8.5394 -0.9237 -0.0019 -0.0018 -0.0009 5.3619 36.1110 81.2829 180.6387</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">36.0324 81.2727 180.6370 249.1036 254.5692 333.2649 432.9147 453.8670 508.7943 577.9747 597.6629 609.3606 615.9176 681.7129 714.8958 757.8155 771.8540 822.9272 859.0853 873.5534 914.5379 940.9605 974.7195 980.3178 1008.1128 1111.7568 1121.9399 1159.9319 1212.0412 1222.1491 1249.1441 1266.6567 1309.8135 1373.2094 1413.3038 1435.7235 1443.9076 1478.5546 1521.2315 1592.6700 1633.7299 3069.0308 3133.4116 3146.2016 3160.9775 3167.9747 3174.4834 3590.1734</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">5.4483 8.2415 5.1900 3.7759 4.0349 5.4175 3.0197 4.0653 6.6559 3.4334 5.6135 1.8952 2.3811 5.0037 5.3718 1.3857 3.5113 4.4904 1.5227 3.9032 1.9202 1.3806 5.2999 1.3096 2.1372 1.5809 1.1931 1.1558 2.6499 1.4818 1.3936 2.0703 2.1861 3.6759 2.9772 2.1159 1.4364 3.3844 4.9299 6.8991 7.4745 1.0605 1.0856 1.0905 1.0961 1.1071 1.0993 1.0814</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0042 0.0321 0.0998 0.1380 0.1541 0.3545 0.3334 0.4934 1.0152 0.6758 1.1814 0.4146 0.5322 1.3701 1.6175 0.4689 1.2325 1.7917 0.6621 1.7549 0.9462 0.7202 2.9667 0.7415 1.2797 1.1513 0.8848 0.9162 2.2935 1.3040 1.2812 1.9570 2.2098 4.0840 3.5037 2.5698 1.7645 4.3592 6.7218 10.3109 11.7542 5.8852 6.2798 6.3597 6.4526 6.5462 6.5270 8.2124</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">5.1866 3.9606 4.6224 3.3082 12.0388 1.3745 13.0195 3.6108 8.1777 4.5460 46.9703 56.0506 31.3439 36.0636 21.3420 109.6586 7.2503 16.0628 0.1424 0.7727 3.3156 3.8585 3.4016 0.0437 9.9690 6.3197 7.2095 0.3921 9.3900 32.6208 18.1601 36.4542 32.3355 51.6743 3.4167 6.9905 13.5856 1.4755 0.8403 6.4898 5.8643 13.1030 0.4892 10.5152 21.9792 0.7847 18.1440 55.0377</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <property>
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                        id="a8"
                        x3="-1.714903"
                        y3="-1.437944"
                        z3="0.046267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.043728"
                        y3="-0.071836"
                        z3="0.583651"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.896899"
                        y3="0.71368"
                        z3="-0.258356"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.904034"
                        y3="-0.710019"
                        z3="-0.156504"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.21032"
                        y3="2.040258"
                        z3="0.10639"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.708922"
                        y3="2.549996"
                        z3="-0.237471"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.712599"
                        y3="-2.529269"
                        z3="0.122538"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.419527"
                        y3="-1.101744"
                        z3="0.607498"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.357208"
                        y3="0.491206"
                        z3="1.475153"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.843899"
                        y3="1.241152"
                        z3="-0.416939"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.856517"
                        y3="-1.244204"
                        z3="-0.23969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.55199999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7ClN2/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,9,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.2/rA:18ClNN2C3C3C3C3C3CC3C3HHHHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s6;s7;s8s10;s2;s7;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
