<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000161287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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="-0.2773"
                        y3="-2.7275"
                        z3="-0.3986"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.2658"
                        y3="2.7250"
                        z3="-0.3964"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.4067"
                        y3="0.0155"
                        z3="-0.2189"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.2944"
                        y3="-0.0126"
                        z3="0.8978"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0208"
                        y3="-0.0038"
                        z3="-0.8606"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3897"
                        y3="-0.0010"
                        z3="-0.3553"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.0379"
                        y3="-0.0063"
                        z3="0.2859"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0488"
                        y3="-1.2077"
                        z3="-0.1204"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0437"
                        y3="1.2083"
                        z3="-0.1198"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3619"
                        y3="-1.2050"
                        z3="0.3501"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3568"
                        y3="1.2109"
                        z3="0.3506"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0159"
                        y3="0.0042"
                        z3="0.5857"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2000"
                        y3="-0.8588"
                        z3="-1.5243"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.2036"
                        y3="0.8519"
                        z3="-1.5223"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8796"
                        y3="-0.8946"
                        z3="0.9117"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8679"
                        y3="0.8696"
                        z3="0.9257"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5736"
                        y3="-0.8030"
                        z3="-0.8031"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.8899"
                        y3="-2.1365"
                        z3="0.5384"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.8808"
                        y3="2.1445"
                        z3="0.5394"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0383"
                        y3="0.0063"
                        z3="0.9521"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.2411"
                        y3="-0.9240"
                        z3="1.3521"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.2517"
                        y3="0.0736"
                        z3="0.5585"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.00499999999994</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/C8H10Cl2N2/c9-7-2-1-3-8(10)6(7)4-5-12-11/h1-3,12H,4-5,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,5,7,6,8,9,1,2,4,3/E:(2,3)(7,8)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:22ClClNNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s2s6;s8;s9;s10s11;s5;s5;s7;s7;s3;s10;s11;s12;s4;s4;/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-20844.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=000161287.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000161287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 9 4 7 17 21 22 6 7 13 14 8 9 15 16 10 11 12 18 12 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.727 1.7269 1.4268 1.4591 1.0194 1.0197 1.0193 1.4983 1.5326 1.0971 1.097 1.3949 1.3948 1.0981 1.0979 1.3949 1.3948 1.3948 1.0872 1.3949 1.0871 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 7 3 3 21 6 6 6 7 7 13 5 5 8 3 3 3 5 5 15 1 1 6 2 2 6 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 17 17 21 22 22 7 13 14 13 14 14 8 9 9 5 15 16 15 16 16 6 10 10 6 11 11 12 18 18 12 19 19 11 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">108.2153 109.3211 109.8697 109.4969 108.7911 105.841 111.8678 111.0541 111.0285 110.0522 109.9926 102.4609 120.0003 119.9974 120.0023 111.3298 110.1513 109.5693 109.3887 109.382 106.9145 121.5402 118.4634 119.9964 121.5482 118.4547 119.9972 120.0045 120.9284 119.0671 120.003 120.9266 119.0705 119.9966 120.0044 119.999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">7 7 17 17 4 4 4 17 17 17 7 7 13 13 14 14 6 6 6 13 13 13 14 14 14 5 5 9 9 5 5 8 8 1 1 6 6 2 2 6 6 8 8 18 18 9 9 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">21 22 21 22 5 15 16 5 15 16 8 9 8 9 8 9 3 15 16 3 15 16 3 15 16 1 10 1 10 2 11 2 11 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">69.003 -175.7612 -50.6368 64.599 -178.9647 -57.4365 59.9096 -59.6706 61.8577 179.2037 -89.9966 90.0037 33.3969 -146.6028 146.706 -33.2937 -178.9666 59.0622 -57.7314 57.0761 -64.8951 178.3113 -55.0857 -177.0569 66.1495 -0.0105 179.9959 179.9892 -0.0045 -0.0204 179.9997 179.98 0.0 -179.9938 0.0112 0.0 -179.995 -179.9716 0.0109 0.0089 179.9915 0.0089 -179.9965 -179.996 -0.0014 -0.0134 179.992 -179.9963 0.0091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">117</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5050 NPrTT= 24590 LenC2= 4620 LenP2D= 15215.</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= 156 RedAO= T EigKep= 5.90D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 8 out of a maximum of 117</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="60">0.00318 0.00690 0.00784 0.00921 0.00956 0.01569 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02166 0.02574 0.04277 0.04539 0.05437 0.05552 0.09101 0.09367 0.12446 0.12669 0.12912 0.15772 0.16000 0.16000 0.16100 0.16406 0.19390 0.21855 0.21992 0.22289 0.22629 0.23513 0.24995 0.25099 0.25561 0.28454 0.30044 0.32284 0.32838 0.33722 0.33929 0.34008 0.34188 0.35145 0.35175 0.35275 0.37546 0.40868 0.42373 0.42670 0.44083 0.44411 0.45326 0.46465 0.46488 0.46769 0.49055</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33017913D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00127889 0.00000180 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000211 0.00000126 0.00000126</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="107">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="107">3.46505 3.45769 2.68455 2.79600 1.95466 1.94053 1.92664 2.86106 2.93509 2.09052 2.08347 2.68381 2.68418 2.10967 2.08366 2.65918 2.66033 2.66838 2.06574 2.66803 2.06583 2.06807 1.98311 1.98946 1.94934 2.06691 1.98559 2.02365 1.94985 1.90710 1.93247 1.90353 1.88507 1.88443 2.14137 2.14324 1.99823 1.90307 1.97446 1.87165 1.90952 1.92670 1.87808 2.07859 2.04008 2.16451 2.08026 2.04174 2.16118 2.07213 2.09840 2.11265 2.07488 2.09640 2.11191 2.09542 2.09374 2.09403 1.44272 -2.37186 -0.81754 1.65106 2.99481 -1.15944 0.90848 -1.00803 1.12090 -3.09437 -1.53255 1.57957 0.57540 -2.59566 2.64878 -0.52229 3.08773 0.92000 -1.14360 0.97770 -1.19004 3.02955 -1.06610 3.04935 0.98575 -0.02107 3.12146 -3.13544 0.00709 0.01635 -3.12117 3.13069 -0.00683 3.13958 -0.00252 -0.00293 3.13815 -3.13515 0.00663 0.00246 -3.13895 -0.00203 3.14063 3.14007 -0.00045 0.00226 -3.14041 -3.13953 0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="107">0.00002 0.00003 0.00015 0.00001 0.00003 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="107">0.00016 0.00018 -0.00014 -0.00019 0.00015 -0.00005 -0.00013 0.00018 0.00005 -0.00005 -0.00001 0.00019 0.00017 0.00019 0.00002 0.00010 0.00009 0.00000 0.00001 0.00002 0.00001 0.00005 0.00019 -0.00019 0.00038 0.00063 0.00050 0.00122 -0.00005 -0.00021 -0.00015 -0.00010 -0.00010 0.00065 0.00011 0.00002 -0.00013 -0.00004 0.00022 -0.00005 -0.00013 0.00008 -0.00008 -0.00001 -0.00002 0.00003 -0.00009 0.00002 0.00007 0.00002 -0.00017 0.00016 -0.00001 -0.00017 0.00018 0.00002 -0.00002 0.00000 -0.00109 0.00267 -0.00166 0.00210 0.00017 0.00013 0.00013 0.00043 0.00038 0.00038 -0.00022 -0.00012 -0.00053 -0.00043 0.00004 0.00014 0.00141 0.00125 0.00138 0.00178 0.00161 0.00174 0.00112 0.00096 0.00108 0.00010 0.00010 0.00001 0.00001 -0.00014 -0.00014 -0.00005 -0.00005 0.00004 0.00003 0.00005 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00006 -0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="107">-0.00006 -0.00004 0.00020 0.00009 -0.00007 -0.00016 -0.00010 -0.00001 -0.00001 0.00001 -0.00001 -0.00018 -0.00006 -0.00004 0.00003 -0.00004 -0.00005 -0.00005 0.00001 -0.00005 0.00001 -0.00003 -0.00008 -0.00021 -0.00006 0.00015 0.00030 0.00043 -0.00007 -0.00001 0.00006 0.00008 -0.00009 0.00003 -0.00011 0.00007 0.00004 0.00015 -0.00014 0.00026 -0.00011 -0.00010 -0.00005 -0.00008 0.00009 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00102 0.00037 -0.00066 0.00073 0.00162 0.00149 0.00152 0.00120 0.00107 0.00109 -0.00096 -0.00098 -0.00091 -0.00093 -0.00084 -0.00086 0.00004 0.00019 0.00038 0.00004 0.00019 0.00038 0.00001 0.00016 0.00035 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00007 -0.00005 0.00004 -0.00006 0.00002 -0.00010 -0.00002 0.00006 0.00006 -0.00003 -0.00003 0.00012 0.00002 0.00003 -0.00006 -0.00006 0.00004 -0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="107">0.00010 0.00015 0.00006 -0.00010 0.00007 -0.00022 -0.00023 0.00017 0.00005 -0.00003 -0.00002 0.00002 0.00011 0.00015 0.00005 0.00005 0.00004 -0.00005 0.00002 -0.00003 0.00002 0.00002 0.00011 -0.00040 0.00033 0.00077 0.00079 0.00164 -0.00012 -0.00022 -0.00009 -0.00003 -0.00019 0.00068 0.00000 0.00009 -0.00009 0.00011 0.00008 0.00021 -0.00024 -0.00003 -0.00013 -0.00009 0.00007 0.00002 -0.00007 0.00001 0.00005 0.00003 -0.00020 0.00017 -0.00002 -0.00017 0.00019 0.00001 -0.00001 0.00000 -0.00212 0.00304 -0.00232 0.00284 0.00180 0.00162 0.00165 0.00163 0.00145 0.00148 -0.00118 -0.00111 -0.00144 -0.00136 -0.00080 -0.00072 0.00145 0.00144 0.00176 0.00182 0.00181 0.00213 0.00114 0.00112 0.00144 0.00006 0.00010 -0.00001 0.00003 -0.00017 -0.00007 -0.00009 0.00000 -0.00002 0.00005 -0.00006 0.00001 0.00010 0.00009 0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00006 -0.00003 0.00002 -0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="107">3.46515 3.45784 2.68461 2.79590 1.95473 1.94032 1.92641 2.86123 2.93514 2.09048 2.08345 2.68383 2.68428 2.10982 2.08371 2.65923 2.66037 2.66834 2.06576 2.66800 2.06585 2.06809 1.98322 1.98905 1.94967 2.06768 1.98638 2.02529 1.94973 1.90688 1.93238 1.90350 1.88487 1.88511 2.14138 2.14333 1.99814 1.90317 1.97454 1.87186 1.90928 1.92668 1.87795 2.07851 2.04015 2.16453 2.08019 2.04175 2.16123 2.07216 2.09820 2.11283 2.07486 2.09623 2.11210 2.09542 2.09373 2.09403 1.44060 -2.36883 -0.81986 1.65390 2.99661 -1.15782 0.91013 -1.00641 1.12235 -3.09289 -1.53374 1.57846 0.57396 -2.59702 2.64798 -0.52301 3.08918 0.92144 -1.14184 0.97952 -1.18823 3.03168 -1.06497 3.05047 0.98719 -0.02101 3.12156 -3.13546 0.00712 0.01618 -3.12125 3.13059 -0.00684 3.13956 -0.00247 -0.00299 3.13816 -3.13505 0.00673 0.00246 -3.13894 -0.00198 3.14064 3.14006 -0.00051 0.00223 -3.14039 -3.13955 0.00101</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">0.000148 0.000021 0.005314 0.001279</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">-3.201663e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">8 9 4 7 17 21 22 6 7 13 14 8 9 15 16 10 11 12 18 12 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.8336 1.8297 1.4206 1.4796 1.0344 1.0269 1.0195 1.514 1.5532 1.1063 1.1025 1.4202 1.4204 1.1164 1.1026 1.4072 1.4078 1.412 1.0931 1.4119 1.0932 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 7 3 3 21 6 6 6 7 7 13 5 5 8 3 3 3 5 5 15 1 1 6 2 2 6 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 17 17 21 22 22 7 13 14 13 14 14 8 9 9 5 15 16 15 16 16 6 10 10 6 11 11 12 18 18 12 19 19 11 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">113.624 113.9875 111.6887 118.4252 113.7661 115.9467 111.7182 109.269 110.7224 109.0642 108.0063 107.97 122.6916 122.7988 114.4902 109.0376 113.1281 107.2379 109.4073 110.3919 107.6061 119.0946 116.8879 124.0174 119.1901 116.9832 123.8264 118.7244 120.2295 121.0461 118.8818 120.1149 121.0033 120.0585 119.9625 119.979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">7 7 17 17 4 4 4 17 17 17 7 7 13 13 14 14 6 6 6 13 13 13 14 14 14 5 5 9 9 5 5 8 8 1 1 6 6 2 2 6 6 8 8 18 18 9 9 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">21 22 21 22 5 15 16 5 15 16 8 9 8 9 8 9 3 15 16 3 15 16 3 15 16 1 10 1 10 2 11 2 11 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">82.6618 -135.8978 -46.8415 94.599 171.59 -66.431 52.052 -57.7561 64.2229 -177.2941 -87.8089 90.5026 32.968 -148.7206 151.7637 -29.9248 176.9139 52.712 -65.5235 56.0179 -68.1841 173.5805 -61.0832 174.7149 56.4794 -1.2073 178.8464 -179.6477 0.406 0.9366 -178.8301 179.3751 -0.3916 179.8846 -0.1444 -0.168 179.803 -179.6307 0.3801 0.1408 -179.8485 -0.1165 179.9451 179.9127 -0.0257 0.1293 -179.9323 -179.8815</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.2773"
                                 y3="-2.7275"
                                 z3="-0.3986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.2658"
                                 y3="2.7250"
                                 z3="-0.3964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.4067"
                                 y3="0.0155"
                                 z3="-0.2189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.2944"
                                 y3="-0.0126"
                                 z3="0.8978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.0208"
                                 y3="-0.0038"
                                 z3="-0.8606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3897"
                                 y3="-0.0010"
                                 z3="-0.3553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.0379"
                                 y3="-0.0063"
                                 z3="0.2859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0488"
                                 y3="-1.2077"
                                 z3="-0.1204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0437"
                                 y3="1.2083"
                                 z3="-0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3619"
                                 y3="-1.2050"
                                 z3="0.3501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3568"
                                 y3="1.2109"
                                 z3="0.3506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.0159"
                                 y3="0.0042"
                                 z3="0.5857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.2000"
                                 y3="-0.8588"
                                 z3="-1.5243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.2036"
                                 y3="0.8519"
                                 z3="-1.5223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.8796"
                                 y3="-0.8946"
                                 z3="0.9117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.8679"
                                 y3="0.8696"
                                 z3="0.9257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.5736"
                                 y3="-0.8030"
                                 z3="-0.8031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.8899"
                                 y3="-2.1365"
                                 z3="0.5384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.8808"
                                 y3="2.1445"
                                 z3="0.5394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0383"
                                 y3="0.0063"
                                 z3="0.9521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.2411"
                                 y3="-0.9240"
                                 z3="1.3521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.2517"
                                 y3="0.0736"
                                 z3="0.5585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.00499999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10Cl2N2/c9-7-2-1-3-8(10)6(7)4-5-12-11/h1-3,12H,4-5,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,5,7,6,8,9,1,2,4,3/E:(2,3)(7,8)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:22ClClNNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s2s6;s8;s9;s10s11;s5;s5;s7;s7;s3;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7718590 0.5542331 0.3451770</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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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">0.74381 1.22405 0.97447 1.00948 1.08868 0.92166 1.79978 1.78727 1.80191 0.22715 0.22800 0.22745 0.88995 0.73298 0.91199 0.87175 0.61508 0.94608 0.74382 1.22404 0.97458 1.00937 1.09050 0.92185 1.79981 1.78713 1.80186 0.22703 0.22801 0.22741 0.89172 0.73142 0.91182 0.86233 0.60954 0.94199 1.15947 0.83081 0.85333 0.77183 0.89061 1.16427 0.95018 0.11122 0.33382 0.19959 1.15953 0.83084 0.86259 0.79516 0.92817 1.10332 0.98523 0.16819 0.38199 0.29784 1.17417 0.81416 0.71775 0.68012 0.85476 0.96023 0.89644 0.07418 0.24381 0.15413 1.17430 0.81388 0.75388 0.29467 0.91166 0.89989 0.80834 -0.09728 -0.42404 0.12716 1.17431 0.81419 0.73817 0.59590 0.79097 0.96153 0.89310 0.01218 0.27699 0.12181 1.17433 0.81382 0.74286 0.69537 0.91996 0.83163 0.85869 0.11688 -0.02099 0.25076 1.17433 0.81382 0.74301 0.69659 0.91941 0.83510 0.85557 0.11996 -0.01865 0.25028 1.17434 0.81404 0.75310 0.49736 0.89450 0.94964 0.79165 0.02423 0.13807 0.20128 1.17434 0.81404 0.75329 0.49783 0.89477 0.94994 0.79039 0.02402 0.13751 0.20024 1.17437 0.81414 0.75577 0.51722 0.92798 0.91459 0.78469 0.15405 -0.05124 0.22718 0.51501 0.26195 0.51129 0.22761 0.52179 0.28168 0.51510 0.22496 0.51958 0.24723 0.51582 0.22857 0.51565 0.22749 0.51824 0.23965 0.51667 0.24474 0.51017 0.21564</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6631 -2.4636 0.0311</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5515</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.8637 -86.6059 -87.5817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.0104 -4.7939 -0.9553</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4867 -5.2554 -6.2313 -11.0104 -4.7939 -0.9553</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.2725 3.4033 6.9881 -7.2970 -42.3253 11.5081 -5.6026 -2.7958 7.8126 -4.8969</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1789.8146 -1425.5447 -244.2083 -160.3472 -60.8684 3.0232 -0.6006 -14.7711 -3.4195 -592.1240 -459.0413 -279.9355 -23.4220 -12.2907 -13.9499</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="-0.341183"
                                 y3="-2.813966"
                                 z3="-0.446315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.247399"
                                 y3="2.804827"
                                 z3="-0.353729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.424863"
                                 y3="-0.1810"
                                 z3="-0.193724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.427251"
                                 y3="-0.059401"
                                 z3="0.805548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.050312"
                                 y3="-0.02116"
                                 z3="-0.854559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.387717"
                                 y3="-0.002323"
                                 z3="-0.381335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.046103"
                                 y3="-0.090356"
                                 z3="0.335395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.13221"
                                 y3="-1.187907"
                                 z3="-0.142346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.091643"
                                 y3="1.200419"
                                 z3="-0.106655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.461317"
                                 y3="-1.203202"
                                 z3="0.319589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.420349"
                                 y3="1.242473"
                                 z3="0.35663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.107365"
                                 y3="0.027414"
                                 z3="0.568756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.207799"
                                 y3="-0.899036"
                                 z3="-1.509025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.280472"
                                 y3="0.884723"
                                 z3="-1.439333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.773498"
                                 y3="-0.946551"
                                 z3="0.997919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.987728"
                                 y3="0.830363"
                                 z3="0.939257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.544114"
                                 y3="-1.002201"
                                 z3="-0.811226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.977431"
                                 y3="-2.153446"
                                 z3="0.479672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.904901"
                                 y3="2.203864"
                                 z3="0.546366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.141182"
                                 y3="0.039182"
                                 z3="0.927571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.678235"
                                 y3="-0.893024"
                                 z3="1.350133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.200721"
                                 y3="0.549307"
                                 z3="0.53971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.00499999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10Cl2N2/c9-7-2-1-3-8(10)6(7)4-5-12-11/h1-3,12H,4-5,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,5,7,6,8,9,1,2,4,3/E:(2,3)(7,8)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:22ClClNNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s2s6;s8;s9;s10s11;s5;s5;s7;s7;s3;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.620338 0.000000 4.602110 4.735638 0.000000 5.647367 5.603577 1.420603 0.000000 3.146854 3.149775 2.469968 3.763128 0.000000 2.812778 2.810790 3.821372 4.959422 1.514009 0.000000 3.705166 3.757276 1.479582 2.427318 1.553183 2.538686 0.000000 1.833627 4.095058 4.667270 5.751490 2.575257 1.420210 3.396252 0.000000 4.098029 1.829732 4.723846 5.733887 2.576740 1.420405 3.421543 2.388937 0.000000 2.770584 4.628076 5.996290 6.999772 3.886822 2.496642 4.642791 1.407175 2.799122 0.000000 4.628428 2.768983 6.041164 6.984700 3.887060 2.495136 4.661123 2.795537 1.407785 2.446299 0.000000 4.093357 4.091993 6.579879 7.538836 4.394823 2.880980 5.160093 2.425677 2.428015 1.412048 1.411863 0.000000 2.682471 4.143780 2.675998 4.053037 1.106253 2.149755 2.181422 2.725234 3.414936 4.110810 4.607623 4.878128 0.000000 4.158863 2.683230 2.699206 3.979080 1.102523 2.165424 2.164862 3.434968 2.739093 4.631870 4.129109 4.901073 1.786599 0.000000 3.169373 4.470326 2.175566 2.804719 2.193404 2.732171 1.116388 3.130750 3.746812 4.296470 4.774037 4.995559 2.570417 3.088177 0.000000 4.541450 3.250556 2.090898 2.600160 2.195818 2.842546 1.102624 3.870051 3.273133 4.930860 4.465471 5.171264 3.097289 2.482107 1.790743 0.000000 4.302463 5.392433 1.034360 2.069483 2.680180 4.079688 2.095290 4.727568 5.180560 6.114274 6.478986 6.870708 2.440478 3.013150 2.532032 2.974024 0.000000 2.871157 5.721197 6.733006 7.701983 4.748635 3.474951 5.432591 2.173479 3.892092 1.093144 3.443508 2.186542 4.800480 5.571605 4.929148 5.810950 6.747024 0.000000 5.721598 2.869433 6.804500 7.677891 4.749425 3.473343 5.460805 3.888557 2.172842 3.443298 1.093190 2.185962 5.546795 4.816689 5.658307 5.096930 7.328827 4.358424 0.000000 4.946514 4.944903 7.651850 8.569869 5.489193 3.975357 6.216908 3.421167 3.423124 2.176030 2.176040 1.094378 5.952214 5.975911 5.996671 6.179777 7.948061 2.522408 2.521816 0.000000 5.666728 6.390549 2.112206 1.026886 4.333894 5.427264 2.932932 6.006307 6.308426 7.220210 7.479124 7.878663 4.496526 4.741972 2.926503 3.221446 2.443281 7.807406 8.230475 8.878609 0.000000 6.557175 5.963859 2.055467 1.019534 4.415349 5.690629 3.225295 6.602206 6.358898 7.862987 7.654718 8.324513 4.715765 4.404255 3.767414 3.249916 2.641316 8.613399 8.272770 9.363857 1.734962 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7368381 0.5293912 0.3275052</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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5050 NPrTT= 24590 LenC2= 4581 LenP2D= 15049.</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= 156 RedAO= T EigKep= 6.71D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</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">-1339.41662147940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.47441781624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057796336845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.66507768458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190659868340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.65911734944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005960335146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67174186973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012624520296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67393469695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002192827217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67395643144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021734491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67395919472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002763275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67383114086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000128053860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67383128423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67383111169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000172541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67383144426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67383144577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67383144589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67383144589</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">-1339.67383144589</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">-1339.67383145</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.335890936977e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.905640605887e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.358746985399e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77017035.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93786 IEndB=       93786 NGot=  2818572288 MDV=  2743490122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2743490122 LenY=  2743465345</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.60877908e-01 -9.69260819e-01 1.22524260e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019556281 -0.038062141 -0.006899077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019215518 0.036664297 -0.006658286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003700485 0.013314175 -0.008490849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014831647 0.001235153 0.007013864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008623515 0.000677249 -0.013021085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029395433 -0.001782627 -0.013758658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007316050 0.007289394 -0.002354408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026446466 0.026061301 0.010129074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025423398 -0.023657782 0.009349690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010054490 -0.012725701 0.003801204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010191613 0.011852515 0.004017766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004746865 0.000183546 0.001678247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000544517 -0.009537856 0.000296804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001825649 0.008474714 0.003061336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006128876 -0.010341770 0.008531673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458182 0.003764749 0.001252911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003097968 -0.010867216 -0.015468916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000670631 -0.005622548 0.000203810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000541830 0.005634703 0.000151094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005187317 -0.000020352 0.001826351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002151949 -0.014531763 0.017242655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009296231 0.011997959 -0.001905200</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038062141</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012643677</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">-1339.69515614142</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516695587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010814445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516683968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516719926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516721156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516722131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516722143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516722147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1339.69516722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.334977682136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.866169571449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.339761764399e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77017035.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93786 IEndB=       93786 NGot=  2818572288 MDV=  2743490122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2743490122 LenY=  2743465345</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=  12246 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="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-100.711796 -100.708905 -14.004545 -13.992594 -9.979153 -9.978195 -9.946468 -9.930540 -9.929787 -9.929282 -9.915496 -9.905367 -9.190809 -9.187905 -7.016445 -7.013624 -7.002953 -7.002542 -7.000032 -6.999548 -0.870943 -0.831405 -0.794155 -0.756236 -0.734104 -0.698346 -0.673794 -0.637642 -0.567428 -0.552138 -0.537032 -0.473467 -0.462644 -0.449985 -0.439677 -0.422511 -0.410730 -0.395439 -0.384657 -0.375075 -0.366099 -0.338732 -0.332543 -0.326544 -0.320146 -0.302561 -0.284401 -0.278663 -0.270528 -0.233375 -0.227693 -0.182534 -0.174782 -0.057906 -0.057252 -0.042806 0.001557 0.065821 0.074015 0.076847 0.112780 0.118667 0.123504 0.131337 0.137843 0.148630 0.152892 0.165989 0.181273 0.188572 0.195172 0.204836 0.230154 0.235056 0.241990 0.252351 0.268720 0.282126 0.295617 0.323278 0.327416 0.330732 0.348100 0.349584 0.355461 0.361323 0.368176 0.394595 0.396194 0.406618 0.421826 0.429386 0.452215 0.458490 0.479339 0.486677 0.513582 0.517616 0.528669 0.538276 0.542103 0.584474 0.594520 0.616380 0.655924 0.658739 0.662273 0.692210 0.709014 0.718107 0.744882 0.755588 0.762272 0.788296 0.835250 0.887924 0.902347 0.916577 0.929683 0.940976 0.957728 0.990210 1.020545 1.028240 1.051669 1.097045 1.106242 1.120983 1.152572 1.163099 1.189763 1.253590 1.263167 1.351194 1.413657 1.483823 5.878138 5.881120 5.901180 5.910777 5.925598 5.927720 8.809174 8.856808 22.276080 22.523265 22.550851 22.574691 22.636164 22.649450 22.669666 22.764663 31.412177 31.481017 217.709090 217.767897</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">137.016864 137.016852 22.051074 22.051389 15.955535 15.955634 15.954945 15.955706 15.954750 15.954777 15.958820 15.956201 21.398141 21.398163 20.479312 20.479225 20.497374 20.497417 20.497416 20.497561 1.922958 1.815862 2.574485 2.337585 1.771447 1.891456 2.110534 1.711627 1.601880 1.797713 1.453269 1.276826 1.316285 1.343583 1.392706 1.512228 1.619195 1.713573 1.143769 1.425180 1.279839 1.669523 1.624165 1.297873 1.670875 1.346743 1.905331 2.343486 2.395590 1.542998 1.739209 1.702082 1.711812 1.538134 1.568710 2.728063 2.728359 1.318554 1.705840 1.668735 1.296270 1.281171 1.236584 1.239599 1.348444 1.248934 1.232220 1.378246 1.273173 1.565276 1.680619 1.183498 1.356362 1.447573 1.363035 1.335497 1.361285 1.721285 1.212883 1.663480 1.488613 1.849431 1.805002 1.509366 1.575143 1.652211 2.215004 2.084444 1.933091 1.961337 2.126306 1.961084 2.194441 2.379099 2.017423 1.948151 2.103690 2.691651 2.343083 2.074679 2.209196 2.051969 3.336183 2.083266 2.761923 2.884073 2.394430 2.937013 2.724746 2.696101 2.475464 2.764353 2.709022 2.581087 3.036663 2.849163 3.025462 3.062903 3.081281 2.877396 2.919441 2.742723 3.254911 3.154877 3.021357 2.907876 2.813576 2.770666 3.249371 3.185942 2.679312 3.301268 3.204668 3.159489 3.067776 3.290388 16.516930 16.517114 16.582280 16.578030 16.512089 16.511583 34.856731 34.895721 57.407370 57.408070 57.407257 57.403861 57.396007 57.397855 57.384899 57.384376 80.091371 80.053918 561.928037 561.992483</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.334977682136D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT752.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 12:21:22 2017</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.001538 0.015798 -0.265145 -0.512863 -0.569750 0.737542 -0.379157 -0.383293 -0.389420 -0.238218 -0.236361 -0.218760 0.223037 0.261094 0.196532 0.259941 0.233191 0.255608 0.256861 0.242110 0.238596 0.274194</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="48">-9.97820 -9.94647 -9.93054 -9.92979 -9.92928 -9.91550 -9.90537 -9.19081 -9.18790 -7.01645 -7.01362 -7.00295 -7.00254 -7.00003 -6.99955 -0.87094 -0.83141 -0.79415 -0.75624 -0.73410 -0.69835 -0.67379 -0.63764 -0.56743 -0.55214 -0.53703 -0.47347 -0.46264 -0.44999 -0.43968 -0.42251 -0.41073 -0.39544 -0.38466 -0.37508 -0.36610 -0.33873 -0.33254 -0.32654 -0.32015 -0.30256 -0.28440 -0.27866 -0.27053 -0.23338 -0.22769 -0.18253 -0.17478</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05791 -0.05725 -0.04281 0.00156 0.06582 0.07402 0.07685 0.11278 0.11867 0.12350 0.13134 0.13784 0.14863 0.15289 0.16599 0.18127 0.18857 0.19517 0.20484 0.23015 0.23506 0.24199 0.25235 0.26872 0.28213 0.29562 0.32328 0.32742 0.33073 0.34810 0.34958 0.35546 0.36132 0.36818 0.39459 0.39619 0.40662 0.42183 0.42939 0.45222 0.45849 0.47934 0.48668 0.51358 0.51762 0.52867 0.53828 0.54210 0.58447 0.59452 0.61638 0.65592 0.65874 0.66227 0.69221 0.70901 0.71811 0.74488 0.75559 0.76227 0.78830 0.83525 0.88792 0.90235 0.91658 0.92968 0.94098 0.95773 0.99021 1.02054 1.02824 1.05167 1.09705 1.10624 1.12098 1.15257 1.16310 1.18976 1.25359 1.26317 1.35119 1.41366 1.48382 5.87814 5.88112 5.90118 5.91078 5.92560 5.92772 8.80917 8.85681 22.27608 22.52326 22.55085 22.57469 22.63616 22.64945 22.66967 22.76466 31.41218 31.48102 217.70909 217.76790</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-100.71180 -100.70890 -14.00455 -13.99259 -9.97915 -9.97820 -9.94647 -9.93054 -9.92979 -9.92928 -9.91550 -9.90537 -9.19081 -9.18790 -7.01645 -7.01362 -7.00295 -7.00254 -7.00003 -6.99955 -0.87094 -0.83141 -0.79415 -0.75624 -0.73410 -0.69835 -0.67379 -0.63764 -0.56743 -0.55214 -0.53703 -0.47347 -0.46264 -0.44999 -0.43968 -0.42251 -0.41073 -0.39544 -0.38466 -0.37508 -0.36610 -0.33873 -0.33254 -0.32654 -0.32015 -0.30256 -0.28440 -0.27866 -0.27053 -0.23338 -0.22769 -0.18253 -0.17478 -0.05791 -0.05725 -0.04281 0.00156 0.06582 0.07402 0.07685 0.11278 0.11867 0.12350 0.13134 0.13784 0.14863 0.15289 0.16599 0.18127 0.18857 0.19517 0.20484 0.23015 0.23506 0.24199 0.25235 0.26872 0.28213 0.29562 0.32328 0.32742 0.33073 0.34810 0.34958 0.35546 0.36132 0.36818 0.39459 0.39619 0.40662 0.42183 0.42939 0.45222 0.45849 0.47934 0.48668 0.51358 0.51762 0.52867 0.53828 0.54210 0.58447 0.59452 0.61638 0.65592 0.65874 0.66227 0.69221 0.70901 0.71811 0.74488 0.75559 0.76227 0.78830 0.83525 0.88792 0.90235 0.91658 0.92968 0.94098 0.95773 0.99021 1.02054 1.02824 1.05167 1.09705 1.10624 1.12098 1.15257 1.16310 1.18976 1.25359 1.26317 1.35119 1.41366 1.48382 5.87814 5.88112 5.90118 5.91078 5.92560 5.92772 8.80917 8.85681 22.27608 22.52326 22.55085 22.57469 22.63616 22.64945 22.66967 22.76466 31.41218 31.48102 217.70909 217.76790</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">7   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">8   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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">0.74383 1.22402 0.97471 1.01007 1.08794 0.93132 1.79956 1.78606 1.80187 0.22756 0.22865 0.22782 0.88236 0.71051 0.90716 0.90109 0.65109 0.96693 0.74384 1.22401 0.97478 1.00995 1.08943 0.93025 1.79907 1.78630 1.80206 0.22753 0.22860 0.22777 0.87693 0.71389 0.91006 0.88537 0.65232 0.96735 1.15939 0.83105 0.83892 0.75031 0.86733 1.16156 0.98457 0.09887 0.34269 0.25045 1.15922 0.83140 0.82721 0.73330 0.97577 1.05974 1.04358 0.26798 0.32497 0.36094 1.17423 0.81417 0.72046 0.67958 0.83672 0.95763 0.89189 0.06617 0.25755 0.14395 1.17438 0.81391 0.75575 0.34633 0.90892 0.87949 0.79611 -0.09763 -0.40337 0.14411 1.17439 0.81421 0.73844 0.60164 0.77807 0.95365 0.87925 0.01126 0.26600 0.11492 1.17451 0.81380 0.74326 0.73966 0.90301 0.78028 0.84403 0.08303 -0.01899 0.24473 1.17450 0.81382 0.74346 0.73815 0.89803 0.78769 0.84303 0.08851 -0.01511 0.24494 1.17437 0.81408 0.75378 0.51356 0.88619 0.94571 0.78782 0.03195 0.12863 0.20500 1.17437 0.81408 0.75393 0.51300 0.88528 0.94648 0.78719 0.02620 0.13084 0.20593 1.17441 0.81417 0.75571 0.53529 0.92364 0.90312 0.77938 0.15477 -0.05254 0.23182 0.50986 0.27153 0.50804 0.23525 0.51394 0.28288 0.51328 0.24093 0.50652 0.24856 0.51102 0.22927 0.51095 0.22909 0.51381 0.24566 0.50040 0.23393 0.49980 0.19936</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl N N C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.062542 -0.049493 -0.285137 -0.584124 -0.542342 0.682006 -0.331838 -0.307303 -0.317008 -0.241092 -0.237320 -0.219749 0.218617 0.256711 0.203171 0.245791 0.244921 0.259710 0.259963 0.240531 0.265676 0.300849</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.63243617e-01 -5.63031372e-01 2.08217988e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4149 -1.4311 0.5292</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5812</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.1482 -87.2135 -87.4819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0426 -2.9817 -0.3687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.1330 -6.9323 -7.2007 -6.0426 -2.9817 -0.3687</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.9288 7.7983 10.8439 0.3488 -17.3668 24.8670 1.0833 -0.9454 9.4752 -2.8527</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1837.1603 -1518.0552 -238.6757 -39.9546 -1.2251 11.1600 -11.6737 -7.8429 -14.7668 -590.8393 -455.8329 -292.7193 -17.8001 -12.3588 -10.2163</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">-1339.6951672</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.627E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.585E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.5075248,-5.1539907,-5.353534,-4.4925168,-2.2168432,-0.2741391</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H10Cl2N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1632436 -0.5630314 0.208218</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="-0.34118326"
                        y3="-2.81396555"
                        z3="-0.44631515">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016511 -0.000019043 -0.000001678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015628 0.000027353 -0.000005998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000144471 0.000037084 -0.000100406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000229458 -0.000074392 0.000091120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000053964 -0.000023464 -0.000080789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004463 -0.000022304 0.000006476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048023 0.000044115 -0.000017583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012401 0.000012852 0.000001605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000036979 -0.000001961 0.000014441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000039630 0.000032908 0.000010186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032607 -0.000015984 0.000009170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026785 -0.000003336 -0.000003272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018365 -0.000027984 0.000041917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000973 0.000011941 0.000027135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015848 -0.000016448 0.000023246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027922 0.000009380 0.000002425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030624 -0.000022217 -0.000020712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012660 -0.000011225 0.000000284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011913 0.000014025 -0.000006994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003341 0.000001568 0.000001311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000055825 0.000020771 0.000008001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000061665 0.000026360 0.000000114</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.24739889"
                        y3="2.80482675"
                        z3="-0.35372939"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.42486254"
                        y3="-0.18099959"
                        z3="-0.19372389"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.42725148"
                        y3="-0.0594008"
                        z3="0.80554758"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.05031233"
                        y3="-0.02115968"
                        z3="-0.85455864"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.38771663"
                        y3="-0.00232322"
                        z3="-0.38133548"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.04610255"
                        y3="-0.09035584"
                        z3="0.33539502"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13221008"
                        y3="-1.18790722"
                        z3="-0.14234601"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09164337"
                        y3="1.20041897"
                        z3="-0.10665454"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46131676"
                        y3="-1.20320205"
                        z3="0.3195889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42034855"
                        y3="1.24247324"
                        z3="0.35663023"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.10736522"
                        y3="0.02741416"
                        z3="0.56875639"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.20779914"
                        y3="-0.89903636"
                        z3="-1.50902479"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.28047224"
                        y3="0.88472268"
                        z3="-1.43933284"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.77349795"
                        y3="-0.94655125"
                        z3="0.99791924"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.98772827"
                        y3="0.83036317"
                        z3="0.93925722"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5441141"
                        y3="-1.00220055"
                        z3="-0.81122577"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.97743081"
                        y3="-2.1534455"
                        z3="0.47967231"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.90490139"
                        y3="2.20386449"
                        z3="0.54636636"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.14118208"
                        y3="0.03918181"
                        z3="0.92757052"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.67823535"
                        y3="-0.89302437"
                        z3="1.35013254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.20072109"
                        y3="0.54930672"
                        z3="0.53971021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.00499999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H10Cl2N2/c9-7-2-1-3-8(10)6(7)4-5-12-11/h1-3,12H,4-5,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,5,7,6,8,9,1,2,4,3/E:(2,3)(7,8)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:22ClClNNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s2s6;s8;s9;s10s11;s5;s5;s7;s7;s3;s10;s11;s12;s4;s4;/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-KIMIK2108</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000161287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H10Cl2N2)]</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="-0.34118"
                        y3="-2.81397"
                        z3="-0.44632"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.2474"
                        y3="2.80483"
                        z3="-0.35373"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.42486"
                        y3="-0.1810"
                        z3="-0.19372"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.42725"
                        y3="-0.0594"
                        z3="0.80555"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.05031"
                        y3="-0.02116"
                        z3="-0.85456"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.38772"
                        y3="-0.00232"
                        z3="-0.38134"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.0461"
                        y3="-0.09036"
                        z3="0.3354"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13221"
                        y3="-1.18791"
                        z3="-0.14235"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09164"
                        y3="1.20042"
                        z3="-0.10666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46132"
                        y3="-1.2032"
                        z3="0.31959"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42035"
                        y3="1.24247"
                        z3="0.35663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.10737"
                        y3="0.02741"
                        z3="0.56876"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.2078"
                        y3="-0.89904"
                        z3="-1.50903"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.28047"
                        y3="0.88472"
                        z3="-1.43933"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.7735"
                        y3="-0.94655"
                        z3="0.99792"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.98773"
                        y3="0.83036"
                        z3="0.93926"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.54411"
                        y3="-1.0022"
                        z3="-0.81123"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.97743"
                        y3="-2.15345"
                        z3="0.47967"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.9049"
                        y3="2.20386"
                        z3="0.54637"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.14118"
                        y3="0.03918"
                        z3="0.92757"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.67823"
                        y3="-0.89302"
                        z3="1.35013"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.20072"
                        y3="0.54931"
                        z3="0.53971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C 8 H 10 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.00499999999994</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/C8H10Cl2N2/c9-7-2-1-3-8(10)6(7)4-5-12-11/h1-3,12H,4-5,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,5,7,6,8,9,1,2,4,3/E:(2,3)(7,8)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:22ClClNNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s2s6;s8;s9;s10s11;s5;s5;s7;s7;s3;s10;s11;s12;s4;s4;/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-22005.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=000161287-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000161287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000207 0.000053 0.011708 0.005334</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.081113e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">851.7349265084</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-0.341183"
                                 y3="-2.813966"
                                 z3="-0.446315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.247399"
                                 y3="2.804827"
                                 z3="-0.353729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.424863"
                                 y3="-0.1810"
                                 z3="-0.193724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.427251"
                                 y3="-0.059401"
                                 z3="0.805548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.050312"
                                 y3="-0.02116"
                                 z3="-0.854559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.387717"
                                 y3="-0.002323"
                                 z3="-0.381335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.046103"
                                 y3="-0.090356"
                                 z3="0.335395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.13221"
                                 y3="-1.187907"
                                 z3="-0.142346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.091643"
                                 y3="1.200419"
                                 z3="-0.106655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.461317"
                                 y3="-1.203202"
                                 z3="0.319589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.420349"
                                 y3="1.242473"
                                 z3="0.35663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.107365"
                                 y3="0.027414"
                                 z3="0.568756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.207799"
                                 y3="-0.899036"
                                 z3="-1.509025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.280472"
                                 y3="0.884723"
                                 z3="-1.439333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.773498"
                                 y3="-0.946551"
                                 z3="0.997919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.987728"
                                 y3="0.830363"
                                 z3="0.939257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.544114"
                                 y3="-1.002201"
                                 z3="-0.811226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.977431"
                                 y3="-2.153446"
                                 z3="0.479672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.904901"
                                 y3="2.203864"
                                 z3="0.546366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.141182"
                                 y3="0.039182"
                                 z3="0.927571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.678235"
                                 y3="-0.893024"
                                 z3="1.350133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.200721"
                                 y3="0.549307"
                                 z3="0.53971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.00499999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10Cl2N2/c9-7-2-1-3-8(10)6(7)4-5-12-11/h1-3,12H,4-5,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,5,7,6,8,9,1,2,4,3/E:(2,3)(7,8)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:22ClClNNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s2s6;s8;s9;s10s11;s5;s5;s7;s7;s3;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.620338 0.000000 4.602110 4.735639 0.000000 5.647367 5.603577 1.420603 0.000000 3.146853 3.149776 2.469968 3.763128 0.000000 2.812779 2.810790 3.821373 4.959422 1.514009 0.000000 3.705166 3.757277 1.479582 2.427317 1.553183 2.538687 0.000000 1.833627 4.095058 4.667271 5.751490 2.575257 1.420209 3.396252 0.000000 4.098030 1.829732 4.723847 5.733886 2.576740 1.420405 3.421543 2.388937 0.000000 2.770584 4.628076 5.996291 6.999772 3.886822 2.496642 4.642791 1.407176 2.799122 0.000000 4.628428 2.768984 6.041164 6.984700 3.887060 2.495136 4.661124 2.795537 1.407786 2.446299 0.000000 4.093357 4.091993 6.579880 7.538836 4.394822 2.880979 5.160093 2.425677 2.428015 1.412047 1.411863 0.000000 2.682472 4.143780 2.675998 4.053037 1.106252 2.149756 2.181422 2.725234 3.414936 4.110810 4.607623 4.878127 0.000000 4.158864 2.683230 2.699207 3.979080 1.102524 2.165425 2.164862 3.434968 2.739092 4.631870 4.129109 4.901073 1.786599 0.000000 3.169373 4.470326 2.175566 2.804719 2.193404 2.732171 1.116388 3.130750 3.746812 4.296471 4.774037 4.995559 2.570417 3.088177 0.000000 4.541450 3.250556 2.090899 2.600160 2.195818 2.842546 1.102624 3.870051 3.273133 4.930860 4.465471 5.171264 3.097288 2.482107 1.790743 0.000000 4.302463 5.392433 1.034360 2.069483 2.680181 4.079688 2.095289 4.727567 5.180560 6.114274 6.478987 6.870708 2.440478 3.013150 2.532032 2.974024 0.000000 2.871157 5.721198 6.733006 7.701983 4.748635 3.474951 5.432591 2.173479 3.892093 1.093144 3.443508 2.186543 4.800480 5.571606 4.929148 5.810950 6.747024 0.000000 5.721598 2.869433 6.804500 7.677890 4.749424 3.473342 5.460805 3.888556 2.172842 3.443297 1.093189 2.185961 5.546794 4.816688 5.658306 5.096929 7.328827 4.358424 0.000000 4.946515 4.944903 7.651851 8.569869 5.489193 3.975356 6.216908 3.421167 3.423125 2.176030 2.176040 1.094378 5.952214 5.975910 5.996671 6.179777 7.948061 2.522409 2.521816 0.000000 5.666728 6.390549 2.112206 1.026885 4.333894 5.427264 2.932932 6.006307 6.308425 7.220210 7.479124 7.878663 4.496526 4.741972 2.926502 3.221445 2.443281 7.807406 8.230474 8.878608 0.000000 6.557175 5.963859 2.055467 1.019535 4.415350 5.690629 3.225295 6.602206 6.358898 7.862987 7.654718 8.324513 4.715765 4.404256 3.767413 3.249916 2.641316 8.613399 8.272769 9.363857 1.734963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H10Cl2N2</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="0.314214"
                                 y3="2.80393"
                                 z3="-0.330612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.463815"
                                 y3="-2.814416"
                                 z3="-0.334805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.336234"
                                 y3="0.006402"
                                 z3="-0.164852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.34271"
                                 y3="-0.175942"
                                 z3="0.820983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.950246"
                                 y3="-0.038916"
                                 z3="-0.801838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.482251"
                                 y3="-0.00377"
                                 z3="-0.313024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.960406"
                                 y3="-0.033725"
                                 z3="0.377963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.171981"
                                 y3="1.208563"
                                 z3="-0.0456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.234906"
                                 y3="-1.179539"
                                 z3="-0.051053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.494298"
                                 y3="1.273287"
                                 z3="0.431297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.559302"
                                 y3="-1.172143"
                                 z3="0.426212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.190609"
                                 y3="0.067616"
                                 z3="0.666641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.138942"
                                 y3="0.84264"
                                 z3="-1.442967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.134725"
                                 y3="-0.943539"
                                 z3="-1.404485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.732172"
                                 y3="0.821741"
                                 z3="1.05797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.868335"
                                 y3="-0.961482"
                                 z3="0.966665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.484653"
                                 y3="0.832353"
                                 z3="-0.769564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.966927"
                                 y3="2.242033"
                                 z3="0.61328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.083192"
                                 y3="-2.114832"
                                 z3="0.604926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.220179"
                                 y3="0.094329"
                                 z3="1.03669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.635336"
                                 y3="0.636377"
                                 z3="1.376861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.086186"
                                 y3="-0.812813"
                                 z3="0.536219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 10 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.00499999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H10Cl2N2/c9-7-2-1-3-8(10)6(7)4-5-12-11/h1-3,12H,4-5,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,5,7,6,8,9,1,2,4,3/E:(2,3)(7,8)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:22ClClNNCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s3s5;s1s6;s2s6;s8;s9;s10s11;s5;s5;s7;s7;s3;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7368380 0.5293912 0.3275052</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= 5050 NPrTT= 24590 LenC2= 4581 LenP2D= 15049.</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= 156 RedAO= T EigKep= 6.71D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</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">-1339.47208593336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.51517933713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043093403766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.68415332220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168973985075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.67385607923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010297242972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69221731686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018361237630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69524839512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003031078259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69527407826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025683146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69527858604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004507773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516876164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000109824397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516891917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516882011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516901515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516902213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516902249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516902253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1339.69516902251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1339.69516902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.334977695007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.866169557050e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.339761766512e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=77017291.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       94042 IEndB=       94042 NGot=  2818572288 MDV=  2743489866</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2743489866 LenY=  2743465089</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=  12246 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 2818571908 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=76929937.</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= 12246 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 2.57D+02 8.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 4.60D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 3.61D-01 8.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 2.45D-04 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 5.42D-08 2.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 3.49D-12 1.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 9.55D-16 3.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 316 with 69 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 118.63 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">147.660 0.967 139.304 12.509 0.475 68.939</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">240.817 2.362 273.360 36.972 0.813 111.394</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">PT589S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 12:22:50 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-100.71180 -100.70890 -14.00455 -13.99259 -9.97916 -9.97819 -9.94647 -9.93054 -9.92979 -9.92928 -9.91549 -9.90536 -9.19081 -9.18790 -7.01644 -7.01362 -7.00295 -7.00254 -7.00003 -6.99955 -0.87094 -0.83141 -0.79415 -0.75624 -0.73410 -0.69835 -0.67379 -0.63764 -0.56743 -0.55214 -0.53703 -0.47347 -0.46264 -0.44999 -0.43968 -0.42251 -0.41073 -0.39544 -0.38466 -0.37507 -0.36610 -0.33873 -0.33254 -0.32654 -0.32015 -0.30256 -0.28440 -0.27866 -0.27053 -0.23337 -0.22769 -0.18253 -0.17478</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05791 -0.05725 -0.04281 0.00156 0.06582 0.07402 0.07685 0.11278 0.11867 0.12350 0.13134 0.13784 0.14863 0.15289 0.16599 0.18127 0.18857 0.19517 0.20484 0.23016 0.23506 0.24198 0.25235 0.26871 0.28213 0.29562 0.32326 0.32741 0.33074 0.34810 0.34958 0.35546 0.36132 0.36818 0.39459 0.39619 0.40661 0.42182 0.42939 0.45221 0.45849 0.47934 0.48667 0.51358 0.51762 0.52867 0.53828 0.54210 0.58446 0.59452 0.61640 0.65592 0.65874 0.66226 0.69220 0.70902 0.71811 0.74488 0.75559 0.76227 0.78829 0.83526 0.88793 0.90235 0.91658 0.92968 0.94098 0.95773 0.99021 1.02054 1.02824 1.05168 1.09704 1.10625 1.12099 1.15259 1.16309 1.18976 1.25359 1.26316 1.35120 1.41366 1.48382 5.87814 5.88112 5.90118 5.91077 5.92559 5.92773 8.80918 8.85681 22.27608 22.52326 22.55085 22.57470 22.63616 22.64945 22.66967 22.76466 31.41218 31.48102 217.70909 217.76790</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl N N C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.062522 -0.049490 -0.285145 -0.584141 -0.542327 0.682055 -0.331821 -0.307400 -0.317003 -0.241093 -0.237312 -0.219742 0.218617 0.256703 0.203173 0.245791 0.244923 0.259698 0.259977 0.240530 0.265679 0.300850</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.062522 -0.049490 -0.040222 -0.017612 -0.067008 0.682055 0.117143 -0.307400 -0.317003 0.018605 0.022665 0.020788</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.36490061e-01 5.65812422e-01 2.19587928e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.47659720e+02 9.66937731e-01 1.39303827e+02 1.25093354e+01 4.74856231e-01 6.89386860e+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">-9.7662 -3.6617 -0.0006 0.0007 0.0021 3.8057 29.9754 56.4149 84.8290</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">29.8563 56.4026 84.8280 99.5943 115.5627 189.5803 194.7009 242.7641 288.3960 298.0251 357.4152 379.2374 381.0302 399.3176 460.7255 475.3078 519.4986 543.3433 609.0283 704.2381 715.0872 734.6324 774.0183 803.7557 822.5445 893.1999 965.7410 1009.0988 1030.8045 1042.0695 1068.1845 1070.1996 1153.7203 1155.4187 1173.7525 1211.7206 1215.5855 1240.0870 1268.8108 1288.3033 1356.5657 1366.9949 1417.9536 1431.5834 1467.9029 1471.0718 1490.5136 1560.0260 1593.6168 1648.9835 2895.8712 3006.7869 3064.8582 3086.5472 3151.5387 3172.3447 3183.6269 3337.5932 3420.0400 3601.5338</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">6.2890 6.5912 2.1759 2.5680 5.9236 9.6021 4.5757 4.6119 8.0803 3.2470 1.5064 4.2022 5.1019 1.6365 2.4299 3.5455 5.4518 3.3465 5.7162 1.9376 5.8040 2.1397 1.4624 1.2287 4.5345 1.3587 1.3278 2.0865 3.7696 5.0802 2.4244 2.0826 1.9256 1.6777 1.2587 1.5900 2.0452 1.5397 1.2222 1.3166 1.3221 6.2933 2.2081 3.2262 1.1113 1.1156 1.0793 6.5593 8.1425 1.0866 1.0713 1.0628 1.0887 1.0995 1.0873 1.0930 1.0998 1.0744 1.0469 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0033 0.0124 0.0092 0.0150 0.0466 0.2033 0.1022 0.1601 0.3960 0.1699 0.1134 0.3561 0.4364 0.1538 0.3039 0.4719 0.8669 0.5821 1.2492 0.5662 1.7486 0.6804 0.5162 0.4677 1.8076 0.6387 0.7296 1.2518 2.3599 3.2503 1.6299 1.4053 1.5102 1.3196 1.0217 1.3755 1.7806 1.3951 1.1593 1.2874 1.4335 6.9288 2.6157 3.8956 1.4109 1.4225 1.4127 9.4053 12.1836 1.7408 5.2931 5.6614 6.0254 6.1718 6.3630 6.4808 6.5674 7.0512 7.2149 8.3856</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.0261 1.1144 7.6144 4.6338 0.7188 0.9236 0.0099 4.0286 1.6927 0.0969 70.9599 51.4149 30.8579 122.5683 27.2483 5.1106 0.0423 8.3372 2.7433 32.6381 62.8429 76.6068 55.6138 20.5811 1.3069 0.0084 0.7121 13.1163 25.7269 5.7165 22.5153 14.3892 5.0163 2.0050 3.9534 4.1386 0.2937 0.5996 3.4347 3.6341 12.2065 6.8412 58.6382 23.9578 5.1124 17.9777 5.5250 46.0814 5.8323 4.8178 72.5984 18.8815 7.0406 10.8270 3.7653 1.4182 7.4000 19.0363 19.9292 4.2673</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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</module>
