<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259157</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.63463"
                        y3="-1.96479"
                        z3="-0.43752"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.27979"
                        y3="-0.81878"
                        z3="-0.2052"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.94356"
                        y3="1.55603"
                        z3="0.11877"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.00233"
                        y3="0.05857"
                        z3="-0.01073"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.46021"
                        y3="0.2766"
                        z3="-0.03273"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.87607"
                        y3="1.1481"
                        z3="0.16263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.52864"
                        y3="-1.23762"
                        z3="-0.16277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.25637"
                        y3="0.93944"
                        z3="0.18304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9105"
                        y3="-1.43668"
                        z3="-0.14112"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.77505"
                        y3="-0.35083"
                        z3="0.03148"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.61453"
                        y3="-0.59808"
                        z3="-0.22242"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28775"
                        y3="1.73879"
                        z3="0.09621"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.18669"
                        y3="0.67401"
                        z3="-0.07496"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.47335"
                        y3="2.15807"
                        z3="0.28132"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.85492"
                        y3="-2.08928"
                        z3="-0.29792"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.92936"
                        y3="1.78492"
                        z3="0.31748"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.31389"
                        y3="-2.44137"
                        z3="-0.2592"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.85277"
                        y3="-0.50993"
                        z3="0.04789"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.64037"
                        y3="2.77183"
                        z3="0.21986"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.26245"
                        y3="0.8255"
                        z3="-0.09231"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C10H7ClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.57339999999994</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/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,4,11,5,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20ClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s8s9;s1s2;s3;s11s12;s6;s7;s8;s9;s10;s12;s13;/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-17673.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=000259157.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259157</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 3 3 4 4 4 6 6 7 7 8 8 9 9 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">11 5 11 5 12 5 6 7 8 14 9 15 10 16 10 17 18 13 13 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7189 1.3789 1.353 1.3761 1.3567 1.4789 1.4073 1.4072 1.3961 1.0937 1.3963 1.0943 1.3989 1.089 1.3987 1.0891 1.0895 1.4026 1.404 1.0985 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">5 5 5 5 6 2 2 3 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 3 3 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">11 12 6 7 7 3 4 4 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 2 13 13 13 19 19 12 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">117.2824 118.1262 120.1121 120.2697 119.6182 122.93 118.2008 118.8692 119.9935 119.9773 120.0291 119.9861 119.9964 120.0175 120.1891 119.7866 120.0243 120.1962 119.7628 120.041 120.0168 119.989 119.9942 117.216 119.4833 123.3007 122.2917 116.2838 121.4245 116.069 121.915 122.016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">11 11 5 5 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 1 1 2 2 3 3 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">5 5 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">3 4 1 13 2 4 13 19 2 3 2 3 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 12 20 12 20 11 20 11 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">0.0008 179.9998 180.0 -0.0009 0.0 -179.9989 -0.0009 -179.9991 -179.9902 0.0088 0.0097 -179.9913 -179.9985 0.0017 0.0016 -179.9982 -179.9979 0.0024 0.0019 -179.9977 -0.0036 179.9953 179.9963 -0.0048 -0.0035 179.9953 179.9961 -0.005 0.0019 -179.998 -179.9969 0.0032 0.0016 -179.9985 -179.9972 0.0027 179.9992 -0.0008 0.0001 -179.9999 0.0008 -179.9992 179.999 -0.001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">107</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 23729 LenC2= 4256 LenP2D= 14725.</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= 152 RedAO= T EigKep= 8.45D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 4 out of a maximum of 107</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="54">0.01045 0.01589 0.01707 0.02008 0.02009 0.02045 0.02060 0.02073 0.02094 0.02101 0.02105 0.02105 0.02115 0.02123 0.02125 0.02150 0.02179 0.13723 0.16000 0.16000 0.16000 0.16000 0.16019 0.16180 0.16231 0.22001 0.22003 0.22706 0.23528 0.24994 0.25005 0.25131 0.25337 0.27384 0.33848 0.34323 0.34389 0.34830 0.34882 0.34926 0.34973 0.35280 0.41218 0.41624 0.42763 0.44273 0.44833 0.45648 0.45924 0.47551 0.48335 0.50071 0.51543 0.53484</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.49820441D-06.</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">0.00104731 0.00000146 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000085 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="97">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="97">3.45490 2.60950 2.52043 2.59805 2.57425 2.79817 2.68680 2.68637 2.66327 2.06737 2.66343 2.06755 2.67616 2.07042 2.67611 2.07028 2.07107 2.66747 2.67347 2.06943 2.06152 2.04986 2.03976 2.09572 2.09958 2.08788 2.15827 2.05555 2.06936 2.09538 2.06750 2.12030 2.09550 2.06910 2.11859 2.09756 2.09141 2.09422 2.09747 2.09128 2.09444 2.09258 2.09531 2.09530 2.04848 2.07141 2.16329 2.15065 2.03105 2.10149 2.00454 2.14254 2.13611 0.00015 -3.14029 -3.14099 0.00000 -0.00011 3.14032 -0.00008 3.14134 3.14041 -0.00009 -0.00152 3.14116 3.14093 -0.00059 -0.00032 3.14135 -3.14090 0.00069 0.00035 -3.14124 -0.00001 -3.14146 3.14150 0.00005 -0.00004 -3.14154 3.14155 0.00005 0.00033 -3.14150 -3.14141 -0.00005 -0.00030 3.14152 3.14120 -0.00016 3.14082 -0.00064 -0.00017 3.14156 0.00021 -3.14152 -3.14121 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="97">-0.00009 0.00048 -0.00036 -0.00020 -0.00007 -0.00016 -0.00019 -0.00016 -0.00004 -0.00006 -0.00002 -0.00003 -0.00020 -0.00009 -0.00026 -0.00008 -0.00006 0.00013 -0.00023 0.00005 -0.00007 0.00000 0.00051 0.00009 -0.00005 -0.00004 -0.00044 -0.00002 0.00047 0.00000 0.00017 -0.00017 0.00003 0.00016 -0.00019 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00019 -0.00038 0.00019 -0.00023 -0.00001 0.00024 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00002 -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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="97">0.00191 0.00025 -0.00078 -0.00009 0.00001 -0.00022 -0.00007 -0.00009 -0.00018 0.00002 -0.00018 0.00002 -0.00014 -0.00006 -0.00014 -0.00007 -0.00007 -0.00018 0.00011 0.00004 -0.00016 0.00002 0.00011 -0.00004 -0.00006 0.00010 -0.00030 0.00021 0.00009 -0.00007 -0.00003 0.00011 -0.00008 -0.00002 0.00010 -0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00004 0.00007 -0.00003 -0.00004 0.00012 -0.00064 0.00052 0.00007 -0.00013 0.00006 -0.00041 0.00025 0.00016 -0.00003 0.00004 0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00002 -0.00006 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="97">-0.00078 0.00089 -0.00033 -0.00036 -0.00011 -0.00035 -0.00031 -0.00024 0.00009 -0.00021 0.00015 -0.00012 -0.00027 -0.00019 -0.00040 -0.00016 -0.00011 0.00047 -0.00056 0.00010 -0.00008 0.00007 0.00205 0.00040 -0.00019 -0.00021 -0.00157 -0.00028 0.00185 0.00005 0.00105 -0.00110 0.00021 0.00101 -0.00122 0.00006 0.00009 -0.00015 -0.00011 0.00019 -0.00008 -0.00001 0.00002 -0.00001 0.00072 -0.00123 0.00052 -0.00110 -0.00015 0.00125 0.00004 -0.00007 0.00003 0.00076 -0.00132 -0.00075 -0.00005 -0.00090 0.00119 0.00036 0.00048 0.00108 -0.00089 0.00108 -0.00089 0.00013 0.00009 0.00013 0.00009 -0.00012 -0.00004 -0.00012 -0.00004 -0.00007 -0.00008 -0.00003 -0.00004 0.00004 0.00002 -0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 0.00028 0.00041 -0.00043 -0.00030 0.00027 0.00013 0.00014 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="97">0.00113 0.00114 -0.00112 -0.00045 -0.00010 -0.00057 -0.00038 -0.00033 -0.00009 -0.00018 -0.00002 -0.00009 -0.00041 -0.00026 -0.00055 -0.00023 -0.00017 0.00028 -0.00045 0.00014 -0.00024 0.00009 0.00216 0.00036 -0.00025 -0.00011 -0.00187 -0.00007 0.00194 -0.00002 0.00102 -0.00100 0.00013 0.00098 -0.00111 0.00005 0.00014 -0.00019 -0.00011 0.00023 -0.00012 0.00006 -0.00001 -0.00005 0.00084 -0.00187 0.00103 -0.00102 -0.00028 0.00130 -0.00038 0.00018 0.00020 0.00073 -0.00128 -0.00072 -0.00005 -0.00086 0.00115 0.00034 0.00046 0.00102 -0.00088 0.00102 -0.00088 0.00013 0.00009 0.00013 0.00009 -0.00012 -0.00004 -0.00011 -0.00004 -0.00007 -0.00008 -0.00003 -0.00004 0.00004 0.00002 -0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00004 0.00003 0.00026 0.00038 -0.00041 -0.00030 0.00025 0.00014 0.00013 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="97">3.45603 2.61064 2.51932 2.59760 2.57415 2.79759 2.68642 2.68605 2.66318 2.06719 2.66340 2.06746 2.67575 2.07016 2.67556 2.07005 2.07090 2.66775 2.67303 2.06957 2.06128 2.04995 2.04192 2.09608 2.09933 2.08778 2.15639 2.05549 2.07131 2.09536 2.06852 2.11931 2.09563 2.07008 2.11747 2.09760 2.09154 2.09404 2.09736 2.09151 2.09432 2.09264 2.09530 2.09525 2.04933 2.06953 2.16432 2.14963 2.03076 2.10279 2.00416 2.14272 2.13631 0.00088 -3.14157 3.14148 -0.00005 -0.00098 3.14148 0.00027 -3.14138 3.14143 -0.00097 -0.00050 3.14028 3.14106 -0.00050 -0.00020 3.14143 -3.14102 0.00065 0.00024 -3.14128 -0.00008 -3.14155 3.14147 0.00001 0.00000 -3.14152 3.14151 -0.00001 0.00032 -3.14150 -3.14140 -0.00003 -0.00028 3.14154 3.14125 -0.00013 3.14108 -0.00026 -0.00058 3.14127 0.00046 -3.14138 -3.14107 0.00027</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">0.000507 0.000138 0.004081 0.001047</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">-3.509001e-06</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 3 3 4 4 4 6 6 7 7 8 8 9 9 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">11 5 11 5 12 5 6 7 8 14 9 15 10 16 10 17 18 13 13 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8283 1.3809 1.3338 1.3748 1.3622 1.4807 1.4218 1.4216 1.4093 1.094 1.4094 1.0941 1.4162 1.0956 1.4161 1.0955 1.096 1.4116 1.4147 1.0951 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">5 5 5 5 6 2 2 3 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 3 3 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">11 12 6 7 7 3 4 4 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 2 13 13 13 19 19 12 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">117.4485 116.8696 120.0761 120.297 119.6269 123.6595 117.7746 118.5659 120.0565 118.459 121.4845 120.0635 118.5505 121.386 120.1811 119.8288 119.9901 120.1762 119.8214 120.0024 119.8958 120.0522 120.052 117.3695 118.683 123.9476 123.2232 116.3703 120.4065 114.8515 122.7583 122.3902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">11 11 5 5 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 1 1 2 2 3 3 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">5 5 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">3 4 1 13 2 4 13 19 2 3 2 3 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 12 20 12 20 11 20 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">0.0087 -179.9255 180.0343 -0.0001 -0.0065 179.9272 -0.0044 -180.0143 179.9323 -0.0053 -0.0874 179.975 179.9618 -0.0337 -0.0186 179.9858 -179.9604 0.0398 0.02 -179.9798 -0.0007 -179.9926 179.9947 0.0028 -0.0021 -179.9971 179.9977 0.0027 0.0188 -179.9946 -179.9894 -0.0027 -0.0174 179.996 179.9776 -0.009 179.9557 -0.0365 -0.0095 179.9983 0.0118 -179.996 -179.9778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.63463"
                                 y3="-1.964786"
                                 z3="-0.437517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.279785"
                                 y3="-0.818777"
                                 z3="-0.205196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.943555"
                                 y3="1.556029"
                                 z3="0.118773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.002333"
                                 y3="0.058572"
                                 z3="-0.010733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.460213"
                                 y3="0.276596"
                                 z3="-0.032733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.876065"
                                 y3="1.148102"
                                 z3="0.162628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.528644"
                                 y3="-1.237617"
                                 z3="-0.162768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.256371"
                                 y3="0.939439"
                                 z3="0.183042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.910503"
                                 y3="-1.436682"
                                 z3="-0.141115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.775053"
                                 y3="-0.350833"
                                 z3="0.031479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.614527"
                                 y3="-0.598076"
                                 z3="-0.22242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.287748"
                                 y3="1.738786"
                                 z3="0.096213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.186691"
                                 y3="0.674014"
                                 z3="-0.074959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.473353"
                                 y3="2.158065"
                                 z3="0.281316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.854918"
                                 y3="-2.089275"
                                 z3="-0.297922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.929364"
                                 y3="1.784922"
                                 z3="0.317475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.313892"
                                 y3="-2.441372"
                                 z3="-0.259195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.852771"
                                 y3="-0.509934"
                                 z3="0.047886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.64037"
                                 y3="2.771826"
                                 z3="0.219862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.262445"
                                 y3="0.8255"
                                 z3="-0.092313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H7ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.57339999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,4,11,5,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20ClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s8s9;s1s2;s3;s11s12;s6;s7;s8;s9;s10;s12;s13;/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">1.6751657 0.3846970 0.3128515</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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>
                     </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="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">0.74383 1.22401 0.97476 1.00926 1.09538 0.90941 1.79658 1.79082 1.80121 0.22711 0.22759 0.22747 0.85250 0.77920 0.90344 0.78549 0.67465 0.93532 1.15972 0.83030 0.88559 0.73377 0.95130 1.12597 0.85877 -0.07831 0.23591 0.27721 1.15973 0.83030 0.88825 0.73578 1.02544 1.06456 0.84217 0.05659 0.14459 0.28633 1.17432 0.81385 0.75735 0.43390 0.89346 0.93552 0.79541 -0.09997 -0.25235 0.21383 1.17448 0.81392 0.78222 0.39583 0.93707 0.84139 0.75301 -0.03166 0.22478 0.21738 1.17437 0.81399 0.75549 0.54953 0.92923 0.95104 0.73933 0.03247 0.18470 0.21818 1.17437 0.81398 0.75526 0.55372 0.94262 0.93737 0.73987 0.06613 0.15234 0.21862 1.17438 0.81411 0.75522 0.51368 0.93294 0.93194 0.75990 0.03549 0.06716 0.24210 1.17438 0.81411 0.75526 0.51336 0.92555 0.93954 0.75946 -0.01994 0.12445 0.24067 1.17441 0.81412 0.75968 0.51234 0.94763 0.91978 0.74513 0.15142 -0.02442 0.23115 1.17438 0.81409 0.76976 0.52487 0.88690 0.88295 0.80551 0.04680 0.09133 0.22869 1.17445 0.81414 0.77619 0.46931 0.87650 0.96783 0.73198 0.10080 0.16569 0.20617 1.17433 0.81417 0.75792 0.45145 0.95697 0.89451 0.78774 0.17325 -0.10746 0.22745 0.51139 0.21126 0.51133 0.21087 0.51882 0.24752 0.51867 0.24709 0.51866 0.24665 0.51315 0.23326 0.51037 0.22890</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2457 1.3130 0.1644</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3459</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.4321 -78.8573 -85.1522</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.1920 0.2480 0.5140</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0485 -2.3768 -8.6717 7.1920 0.2480 0.5140</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.7665 40.5843 20.0636 -30.3043 33.7160 9.5503 -16.7650 12.1941 7.4193 -2.9786</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3069.5222 -835.0290 -115.5330 204.7949 72.3241 162.1034 -49.5412 79.7157 -61.6858 -645.9028 -629.6395 -174.9585 -8.6790 29.2626 38.3888</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.68207"
                                 y3="-2.049432"
                                 z3="-0.4493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.283788"
                                 y3="-0.803944"
                                 z3="-0.203437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.934778"
                                 y3="1.578224"
                                 z3="0.12053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.997773"
                                 y3="0.068966"
                                 z3="-0.009648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.465441"
                                 y3="0.294966"
                                 z3="-0.031537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.88558"
                                 y3="1.16555"
                                 z3="0.165852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5232"
                                 y3="-1.242882"
                                 z3="-0.164035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.27821"
                                 y3="0.950077"
                                 z3="0.185817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.91683"
                                 y3="-1.452261"
                                 z3="-0.143262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.798542"
                                 y3="-0.357941"
                                 z3="0.031337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.600666"
                                 y3="-0.593141"
                                 z3="-0.220619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.286385"
                                 y3="1.746345"
                                 z3="0.096528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.197518"
                                 y3="0.67764"
                                 z3="-0.074353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.460594"
                                 y3="2.166797"
                                 z3="0.283087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.824083"
                                 y3="-2.073818"
                                 z3="-0.297601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.958945"
                                 y3="1.797813"
                                 z3="0.321172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.317451"
                                 y3="-2.464925"
                                 z3="-0.262563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.88188"
                                 y3="-0.523075"
                                 z3="0.047105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.65124"
                                 y3="2.771686"
                                 z3="0.21813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.2779"
                                 y3="0.827857"
                                 z3="-0.091402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H7ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.57339999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,4,11,5,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20ClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s8s9;s1s2;s3;s11s12;s6;s7;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.713568 0.000000 4.586089 2.429298 0.000000 5.155758 2.450519 2.455516 0.000000 4.002179 1.380886 1.374828 1.480726 0.000000 6.458580 3.749690 2.850749 1.421794 2.514791 0.000000 5.275105 2.841373 3.752501 1.421567 2.517384 2.457781 0.000000 7.605651 4.903054 4.260058 2.452541 3.806748 1.409342 2.830464 0.000000 6.632930 4.250780 4.907984 2.452502 3.808549 2.830541 1.409424 2.451554 0.000000 7.684512 5.107261 5.114783 2.833415 4.314138 2.449192 2.449178 1.416164 1.416135 0.000000 1.828254 1.333755 2.757969 3.664923 2.320275 4.834124 4.175121 6.091625 5.584518 6.408484 0.000000 4.080905 2.756656 1.362235 3.689251 2.332111 4.212769 4.849362 5.621987 6.112449 6.438836 2.381711 0.000000 2.795049 2.423657 2.443158 4.239709 2.759079 5.112107 5.097217 6.486676 6.475066 7.073079 1.411563 1.414741 0.000000 6.690289 4.073529 2.471972 2.168131 2.704135 1.094008 3.439440 2.189428 3.924280 3.450171 4.936072 3.775108 4.903402 0.000000 4.508772 2.462634 4.075026 2.169011 2.710129 3.440213 1.094102 3.924331 2.188548 3.449615 3.731921 4.942064 4.877872 4.327258 0.000000 8.589530 5.876274 4.902754 3.444836 4.685951 2.173182 3.926080 1.095617 3.444515 2.181056 7.002763 6.249581 7.254390 2.525739 5.019937 0.000000 7.014329 4.892214 5.880073 3.444630 4.688352 3.926084 2.173117 3.444535 1.095545 2.181102 6.207209 7.019026 7.235742 5.019810 2.524099 4.350080 0.000000 8.713061 6.177145 6.185011 3.929379 5.410103 3.441420 3.441429 2.182012 2.181982 1.095965 7.487662 7.519092 8.169035 4.358474 4.357676 2.512657 2.512790 0.000000 4.975063 3.851334 2.092874 4.546634 3.312732 4.813018 5.804201 6.203038 6.998267 7.171412 3.393688 1.095094 2.183803 4.156596 5.985212 6.682334 7.954774 8.223904 0.000000 2.960050 3.411750 3.432847 5.330603 3.849988 6.178083 6.160032 7.562182 7.547568 8.163952 2.202055 2.201152 1.090909 5.904517 5.873029 8.304014 8.280162 9.259902 2.553489 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6182470 0.3790188 0.3070928</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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 23729 LenC2= 4252 LenP2D= 14687.</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= 152 RedAO= T EigKep= 9.04D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20.</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">-953.885524047664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.911871145436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026347097772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.037013904702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125142759266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.042736511897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005722607194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.067152752764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024416240867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069200347013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002047594249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069331136081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130789068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069354472042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023335961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069357831443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003359402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069460648940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102817497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069460650787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069460670730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069460861671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069460867666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069460868076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069460868101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.069460868109</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">-954.069460868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.507886214086e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.786364737708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.109268973473e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 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">9.66520513e-02 5.16578886e-01 6.46814630e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026068033 -0.035095941 -0.005524150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002886297 0.000726558 -0.000002134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008929958 0.003976580 0.000826525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012961235 0.002008734 -0.000141531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009359470 0.002018320 -0.000123422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002230862 0.012237222 0.001540096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005757933 -0.011197513 -0.001674786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004581856 0.008088516 0.001228133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001927268 -0.009375493 -0.001177111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012187956 -0.001685633 0.000176975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033534244 0.022575506 0.004154068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004080534 0.003968474 0.000680220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006454399 0.003806341 0.000288076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002752470 -0.001147587 -0.000241578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001949738 0.001984117 0.000195676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002725024 0.003428149 0.000538451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001616831 -0.003976689 -0.000461605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004387073 -0.000651902 0.000064304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098054 -0.002312430 -0.000304388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003648359 0.000624672 -0.000041819</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035095941</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008940189</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">-954.075321097001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075404860323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083763322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075385406418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019453905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075416184748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030778329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075417457605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001272858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075417517947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075417551925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075417552950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075417553201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075417553276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075417553280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-954.075417553</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.503716222684e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.770897992006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.101779957271e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O 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="152">-100.714387 -14.031739 -14.024960 -10.020153 -10.000579 -9.974049 -9.948218 -9.926809 -9.918030 -9.914374 -9.914238 -9.912852 -9.912723 -9.193356 -7.019050 -7.005848 -7.004732 -0.939013 -0.849841 -0.794963 -0.779611 -0.736745 -0.691451 -0.682537 -0.620811 -0.604963 -0.551459 -0.544233 -0.494836 -0.485976 -0.462341 -0.435526 -0.414397 -0.407451 -0.403838 -0.388405 -0.382449 -0.378332 -0.344281 -0.325251 -0.317986 -0.306878 -0.294870 -0.280848 -0.271885 -0.265237 -0.234256 -0.226663 -0.221465 -0.103277 -0.092009 -0.042642 -0.028054 -0.025081 0.048761 0.096456 0.103742 0.109693 0.120912 0.128012 0.132153 0.137109 0.155034 0.166516 0.185754 0.198210 0.204559 0.212216 0.226818 0.236370 0.248180 0.259871 0.272240 0.272470 0.291691 0.308320 0.317827 0.318209 0.321829 0.329662 0.337085 0.354611 0.359670 0.361513 0.376927 0.380537 0.383488 0.394954 0.398075 0.403616 0.413478 0.425264 0.436414 0.451283 0.458825 0.460442 0.486824 0.486895 0.546693 0.554854 0.578264 0.582026 0.584900 0.623115 0.625093 0.639535 0.654491 0.678889 0.683910 0.691656 0.701863 0.730207 0.733546 0.761895 0.824101 0.836888 0.862113 0.906767 0.922748 0.942782 0.963924 0.990150 1.013773 1.053407 1.090957 1.124313 1.136313 1.173741 1.195623 1.255187 1.277159 1.350678 1.424377 1.485765 1.492433 5.864298 5.887139 5.897891 8.820032 22.264679 22.367062 22.477164 22.492753 22.551169 22.591041 22.638767 22.678023 22.681188 22.769735 31.483238 31.543053 217.725294</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">137.016803 22.044308 22.045222 15.956464 15.955299 15.955473 15.954406 15.953688 15.956191 15.955579 15.955696 15.954406 15.954570 21.398159 20.479074 20.497055 20.498130 1.823427 2.135399 1.894642 2.093133 2.093216 1.689233 1.620692 1.714408 1.860132 1.490425 1.649211 1.435613 1.431997 1.205677 1.429213 1.147460 1.391895 1.588500 1.664484 1.491326 1.259313 1.162291 1.389005 1.463948 1.367536 1.320075 2.361772 2.017025 2.048985 1.140010 1.299215 1.976026 1.550958 1.818334 1.415971 2.853034 1.552131 1.966111 1.276221 1.342876 1.842783 1.360751 1.172828 1.296951 1.346022 1.382033 1.362811 1.568016 1.296477 1.467531 0.990321 1.312613 1.281923 1.692894 1.650982 1.280181 1.338794 1.870338 1.318534 1.922750 1.376192 1.892012 1.341916 1.464060 1.706126 1.414918 2.112052 1.571660 2.325306 1.551570 2.093372 1.494221 2.344316 1.945324 2.364100 2.126998 2.599095 1.579232 1.531013 2.425146 1.589453 3.094895 2.642282 2.618691 2.416002 2.105651 2.137555 3.188374 2.337000 2.300131 2.080089 3.172298 2.630674 2.772893 2.435953 2.601738 2.505140 2.642489 2.716363 2.732883 2.892263 2.758606 2.853019 2.796703 2.962095 2.669285 3.015952 3.078252 2.739227 3.053068 2.880447 2.632953 3.147534 2.751973 2.804073 3.587719 3.055536 4.054430 16.518460 16.518460 16.579133 34.872722 57.409407 57.408646 57.399519 57.410511 57.405713 57.400639 57.389002 57.397258 57.392321 57.380507 80.072115 80.069154 561.950242</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.503716222684D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT439S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T09:35:28.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl N N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.041946 0.019759 -0.033740 0.334683 -0.108414 -0.348334 -0.354274 -0.226916 -0.226841 -0.231247 -0.225272 -0.283062 -0.130339 0.277349 0.277798 0.233661 0.234233 0.234687 0.253590 0.260731</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="44">-9.97405 -9.94822 -9.92681 -9.91803 -9.91437 -9.91424 -9.91285 -9.91272 -9.19336 -7.01905 -7.00585 -7.00473 -0.93901 -0.84984 -0.79496 -0.77961 -0.73674 -0.69145 -0.68254 -0.62081 -0.60496 -0.55146 -0.54423 -0.49484 -0.48598 -0.46234 -0.43553 -0.41440 -0.40745 -0.40384 -0.38840 -0.38245 -0.37833 -0.34428 -0.32525 -0.31799 -0.30688 -0.29487 -0.28085 -0.27188 -0.26524 -0.23426 -0.22666 -0.22147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.10328 -0.09201 -0.04264 -0.02805 -0.02508 0.04876 0.09646 0.10374 0.10969 0.12091 0.12801 0.13215 0.13711 0.15503 0.16652 0.18575 0.19821 0.20456 0.21222 0.22682 0.23637 0.24818 0.25987 0.27224 0.27247 0.29169 0.30832 0.31783 0.31821 0.32183 0.32966 0.33708 0.35461 0.35967 0.36151 0.37693 0.38054 0.38349 0.39495 0.39808 0.40362 0.41348 0.42526 0.43641 0.45128 0.45882 0.46044 0.48682 0.48689 0.54669 0.55485 0.57826 0.58203 0.58490 0.62312 0.62509 0.63954 0.65449 0.67889 0.68391 0.69166 0.70186 0.73021 0.73355 0.76189 0.82410 0.83689 0.86211 0.90677 0.92275 0.94278 0.96392 0.99015 1.01377 1.05341 1.09096 1.12431 1.13631 1.17374 1.19562 1.25519 1.27716 1.35068 1.42438 1.48576 1.49243 5.86430 5.88714 5.89789 8.82003 22.26468 22.36706 22.47716 22.49275 22.55117 22.59104 22.63877 22.67802 22.68119 22.76974 31.48324 31.54305 217.72529</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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="152">-100.71439 -14.03174 -14.02496 -10.02015 -10.00058 -9.97405 -9.94822 -9.92681 -9.91803 -9.91437 -9.91424 -9.91285 -9.91272 -9.19336 -7.01905 -7.00585 -7.00473 -0.93901 -0.84984 -0.79496 -0.77961 -0.73674 -0.69145 -0.68254 -0.62081 -0.60496 -0.55146 -0.54423 -0.49484 -0.48598 -0.46234 -0.43553 -0.41440 -0.40745 -0.40384 -0.38840 -0.38245 -0.37833 -0.34428 -0.32525 -0.31799 -0.30688 -0.29487 -0.28085 -0.27188 -0.26524 -0.23426 -0.22666 -0.22147 -0.10328 -0.09201 -0.04264 -0.02805 -0.02508 0.04876 0.09646 0.10374 0.10969 0.12091 0.12801 0.13215 0.13711 0.15503 0.16652 0.18575 0.19821 0.20456 0.21222 0.22682 0.23637 0.24818 0.25987 0.27224 0.27247 0.29169 0.30832 0.31783 0.31821 0.32183 0.32966 0.33708 0.35461 0.35967 0.36151 0.37693 0.38054 0.38349 0.39495 0.39808 0.40362 0.41348 0.42526 0.43641 0.45128 0.45882 0.46044 0.48682 0.48689 0.54669 0.55485 0.57826 0.58203 0.58490 0.62312 0.62509 0.63954 0.65449 0.67889 0.68391 0.69166 0.70186 0.73021 0.73355 0.76189 0.82410 0.83689 0.86211 0.90677 0.92275 0.94278 0.96392 0.99015 1.01377 1.05341 1.09096 1.12431 1.13631 1.17374 1.19562 1.25519 1.27716 1.35068 1.42438 1.48576 1.49243 5.86430 5.88714 5.89789 8.82003 22.26468 22.36706 22.47716 22.49275 22.55117 22.59104 22.63877 22.67802 22.68119 22.76974 31.48324 31.54305 217.72529</array>
                        <matrix cols="152"
                                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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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>
                        </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="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">0.74385 1.22399 0.97502 1.00974 1.09436 0.91701 1.79596 1.78984 1.80134 0.22770 0.22827 0.22785 0.83803 0.75931 0.90037 0.81849 0.71280 0.95932 1.15968 0.83033 0.88454 0.72377 0.96442 1.12016 0.86458 -0.08675 0.22571 0.27650 1.15977 0.83026 0.89115 0.74354 1.02052 1.05960 0.84280 0.05655 0.14342 0.28551 1.17435 0.81388 0.75589 0.45375 0.88895 0.92912 0.79144 -0.09816 -0.24495 0.21708 1.17448 0.81392 0.78247 0.39365 0.93587 0.84022 0.75490 -0.03142 0.21732 0.21719 1.17440 0.81401 0.75572 0.56010 0.92299 0.94675 0.73521 0.02881 0.18272 0.22164 1.17440 0.81400 0.75561 0.56385 0.93844 0.93157 0.73533 0.06237 0.14958 0.22175 1.17441 0.81414 0.75494 0.52660 0.92577 0.92481 0.75595 0.03936 0.06337 0.24475 1.17441 0.81413 0.75499 0.52655 0.91727 0.93367 0.75539 -0.01585 0.12024 0.24336 1.17445 0.81415 0.75955 0.52726 0.94176 0.91057 0.73972 0.14628 -0.02217 0.23497 1.17447 0.81409 0.76340 0.56900 0.87943 0.85138 0.79108 0.04866 0.08837 0.22180 1.17447 0.81413 0.77726 0.46974 0.87358 0.96675 0.73010 0.09457 0.17256 0.20941 1.17436 0.81418 0.75893 0.46251 0.95620 0.88575 0.78355 0.17266 -0.11655 0.22866 0.51089 0.21223 0.51092 0.21097 0.51552 0.25418 0.51542 0.25346 0.51545 0.25290 0.51419 0.22989 0.50732 0.22887</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl N N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.023250 0.037056 -0.033112 0.318666 -0.098620 -0.342343 -0.346897 -0.224098 -0.224156 -0.226537 -0.201681 -0.282580 -0.120247 0.276879 0.278116 0.230305 0.231119 0.231648 0.255916 0.263816</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">-7.82706007e-02 6.60566936e-01 9.01355192e-02</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">-0.1989 1.6790 0.2291</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7062</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.8251 -79.3418 -85.5645</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7727 0.5126 0.4342</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4187 -2.0980 -8.3207 8.7727 0.5126 0.4342</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-90.4957 44.2159 20.5787 -33.1780 40.0478 10.7942 -17.4135 13.2529 7.7572 -3.5622</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3127.1040 -870.9749 -117.4262 243.0731 78.6358 183.5937 -52.5298 83.2372 -64.8276 -665.7914 -641.5855 -181.6294 -10.9826 31.0771 44.4945</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">-954.0754176</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.728E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.635E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.7460433,-1.559813,-6.1862303,6.5222742,0.3810812,0.3228484</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H7Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0782706 0.6605669 0.0901355</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.68207042"
                        y3="-2.04943233"
                        z3="-0.44929985">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000077761 0.000165688 0.000031922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000773364 -0.000226515 -0.000074398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000545335 -0.000634721 -0.000127889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000060613 -0.000086388 -0.000033916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.001036438 0.000734009 0.000222882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000275122 -0.000209622 -0.000041617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000232394 0.000315194 0.000027809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000070400 -0.000032662 -0.000003647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000145976 0.000008936 0.000008243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000170872 -0.000011426 -0.000010249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000697531 -0.000248518 -0.000037020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000263307 0.000117062 0.000002037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000057507 0.000112577 0.000024363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000178003 0.000006219 0.000003292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000153736 -0.000084204 -0.000005880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000039964 -0.000082323 -0.000013291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007496 0.000084278 0.000007216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000061371 0.000008031 -0.000004156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000093649 0.000080954 0.000020065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000068146 -0.000016569 0.000004233</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.28378783"
                        y3="-0.80394417"
                        z3="-0.20343694"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.93477758"
                        y3="1.57822372"
                        z3="0.1205304"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.99777298"
                        y3="0.06896557"
                        z3="-0.00964772"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.46544052"
                        y3="0.29496637"
                        z3="-0.03153723"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.88558006"
                        y3="1.16554951"
                        z3="0.16585242"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5231998"
                        y3="-1.24288197"
                        z3="-0.16403451"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.27821006"
                        y3="0.95007701"
                        z3="0.1858171"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.91683023"
                        y3="-1.45226109"
                        z3="-0.14326244"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.79854232"
                        y3="-0.35794096"
                        z3="0.03133722"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.60066603"
                        y3="-0.59314115"
                        z3="-0.2206194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28638522"
                        y3="1.7463448"
                        z3="0.09652792"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19751759"
                        y3="0.67763969"
                        z3="-0.07435288"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.46059394"
                        y3="2.16679654"
                        z3="0.2830868"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.82408305"
                        y3="-2.07381833"
                        z3="-0.29760055"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.95894457"
                        y3="1.79781278"
                        z3="0.32117218"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.31745144"
                        y3="-2.46492483"
                        z3="-0.26256297"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.88188016"
                        y3="-0.52307513"
                        z3="0.047105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.65124005"
                        y3="2.77168595"
                        z3="0.21813015"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.27790035"
                        y3="0.82785702"
                        z3="-0.09140171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.57339999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,4,11,5,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20ClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s8s9;s1s2;s3;s11s12;s6;s7;s8;s9;s10;s12;s13;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000259157</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H7ClN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.68207"
                        y3="-2.04943"
                        z3="-0.4493"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.28379"
                        y3="-0.80394"
                        z3="-0.20344"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.93478"
                        y3="1.57822"
                        z3="0.12053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.99777"
                        y3="0.06897"
                        z3="-0.00965"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.46544"
                        y3="0.29497"
                        z3="-0.03154"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.88558"
                        y3="1.16555"
                        z3="0.16585"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5232"
                        y3="-1.24288"
                        z3="-0.16404"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.27821"
                        y3="0.95008"
                        z3="0.18582"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.91683"
                        y3="-1.45226"
                        z3="-0.14326"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.79854"
                        y3="-0.35794"
                        z3="0.03134"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.60067"
                        y3="-0.59314"
                        z3="-0.22062"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28639"
                        y3="1.74635"
                        z3="0.09653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19752"
                        y3="0.67764"
                        z3="-0.07435"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.46059"
                        y3="2.1668"
                        z3="0.28309"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.82408"
                        y3="-2.07382"
                        z3="-0.2976"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.95895"
                        y3="1.79781"
                        z3="0.32117"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.31745"
                        y3="-2.46493"
                        z3="-0.26256"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.88188"
                        y3="-0.52308"
                        z3="0.04711"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.65124"
                        y3="2.77169"
                        z3="0.21813"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.2779"
                        y3="0.82786"
                        z3="-0.0914"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C10H7ClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.57339999999994</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/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,4,11,5,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20ClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s8s9;s1s2;s3;s11s12;s6;s7;s8;s9;s10;s12;s13;/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-18029.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=000259157-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000259157</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.001080 0.000258 0.005704 0.001831</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.513517e-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">764.6710143743</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.68207"
                                 y3="-2.049432"
                                 z3="-0.4493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.283788"
                                 y3="-0.803944"
                                 z3="-0.203437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.934778"
                                 y3="1.578224"
                                 z3="0.12053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.997773"
                                 y3="0.068966"
                                 z3="-0.009648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.465441"
                                 y3="0.294966"
                                 z3="-0.031537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.88558"
                                 y3="1.16555"
                                 z3="0.165852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5232"
                                 y3="-1.242882"
                                 z3="-0.164035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.27821"
                                 y3="0.950077"
                                 z3="0.185817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.91683"
                                 y3="-1.452261"
                                 z3="-0.143262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.798542"
                                 y3="-0.357941"
                                 z3="0.031337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.600666"
                                 y3="-0.593141"
                                 z3="-0.220619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.286385"
                                 y3="1.746345"
                                 z3="0.096528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.197518"
                                 y3="0.67764"
                                 z3="-0.074353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.460594"
                                 y3="2.166797"
                                 z3="0.283087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.824083"
                                 y3="-2.073818"
                                 z3="-0.297601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.958945"
                                 y3="1.797813"
                                 z3="0.321172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.317451"
                                 y3="-2.464925"
                                 z3="-0.262563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.88188"
                                 y3="-0.523075"
                                 z3="0.047105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.65124"
                                 y3="2.771686"
                                 z3="0.21813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.2779"
                                 y3="0.827857"
                                 z3="-0.091402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H7ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.57339999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,4,11,5,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20ClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s8s9;s1s2;s3;s11s12;s6;s7;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 2.713567 0.000000 4.586088 2.429298 0.000000 5.155757 2.450520 2.455516 0.000000 4.002178 1.380885 1.374828 1.480726 0.000000 6.458579 3.749690 2.850750 1.421794 2.514792 0.000000 5.275105 2.841373 3.752502 1.421567 2.517385 2.457781 0.000000 7.605651 4.903054 4.260059 2.452541 3.806749 1.409342 2.830464 0.000000 6.632929 4.250780 4.907984 2.452502 3.808549 2.830541 1.409424 2.451554 0.000000 7.684511 5.107261 5.114783 2.833414 4.314139 2.449192 2.449178 1.416164 1.416135 0.000000 1.828254 1.333754 2.757969 3.664923 2.320274 4.834124 4.175121 6.091625 5.584517 6.408484 0.000000 4.080905 2.756656 1.362234 3.689250 2.332110 4.212769 4.849362 5.621987 6.112448 6.438836 2.381711 0.000000 2.795049 2.423658 2.443158 4.239710 2.759079 5.112107 5.097217 6.486676 6.475066 7.073080 1.411563 1.414742 0.000000 6.690289 4.073529 2.471973 2.168131 2.704136 1.094008 3.439440 2.189428 3.924281 3.450171 4.936072 3.775107 4.903403 0.000000 4.508772 2.462634 4.075026 2.169011 2.710129 3.440214 1.094102 3.924331 2.188548 3.449615 3.731921 4.942064 4.877872 4.327258 0.000000 8.589530 5.876275 4.902754 3.444836 4.685952 2.173183 3.926080 1.095617 3.444515 2.181057 7.002763 6.249581 7.254391 2.525739 5.019937 0.000000 7.014328 4.892214 5.880074 3.444630 4.688352 3.926085 2.173116 3.444535 1.095545 2.181102 6.207209 7.019026 7.235742 5.019811 2.524099 4.350080 0.000000 8.713060 6.177145 6.185011 3.929379 5.410103 3.441420 3.441429 2.182012 2.181983 1.095965 7.487662 7.519091 8.169035 4.358474 4.357676 2.512657 2.512790 0.000000 4.975063 3.851334 2.092873 4.546633 3.312732 4.813018 5.804202 6.203038 6.998267 7.171412 3.393688 1.095094 2.183803 4.156596 5.985212 6.682334 7.954774 8.223904 0.000000 2.960050 3.411749 3.432846 5.330603 3.849987 6.178082 6.160032 7.562181 7.547567 8.163951 2.202055 2.201152 1.090908 5.904517 5.873029 8.304014 8.280161 9.259901 2.553489 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H7ClN2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.536281"
                                 y3="-1.439467"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.99354"
                                 y3="-0.491883"
                                 z3="-0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.337911"
                                 y3="1.84727"
                                 z3="-0.001061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.385006"
                                 y3="0.097665"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.038463"
                                 y3="0.505449"
                                 z3="-0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.40882"
                                 y3="1.084225"
                                 z3="0.000806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.736407"
                                 y3="-1.279786"
                                 z3="-0.000431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.763532"
                                 y3="0.695635"
                                 z3="0.000858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.092901"
                                 y3="-1.662408"
                                 z3="-0.000405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.11035"
                                 y3="-0.677404"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.273608"
                                 y3="-0.117283"
                                 z3="0.00041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.6580"
                                 y3="2.183495"
                                 z3="-0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.701266"
                                 y3="1.227938"
                                 z3="0.000544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.11684"
                                 y3="2.138549"
                                 z3="0.001333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.934436"
                                 y3="-2.024031"
                                 z3="-0.000743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.549444"
                                 y3="1.458996"
                                 z3="0.001388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.359223"
                                 y3="-2.725089"
                                 z3="-0.000658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.164509"
                                 y3="-0.977218"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.887197"
                                 y3="3.254335"
                                 z3="-0.000703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.754397"
                                 y3="1.512536"
                                 z3="0.001161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H7ClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.57339999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,4,11,5,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20ClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s8s9;s1s2;s3;s11s12;s6;s7;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6182469 0.3790188 0.3070929</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= 4656 NPrTT= 23729 LenC2= 4252 LenP2D= 14687.</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= 152 RedAO= T EigKep= 9.04D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20.</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">-953.907556903383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.912466345574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004909442191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.035233631627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122767286053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.041299203379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006065571752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.072770657005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031471453626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075266888723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002496231718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075501553179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234664456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075527889553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026336374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075534190444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006300891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497301057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036889387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497088124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000212933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497399683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497539753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497553401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497553902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497553993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497554011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.075497554002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-954.075497554</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.503710620531e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.770896727346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.101779153365e+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=69491692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89974 IEndB=       89974 NGot=   939524096 MDV=   871823117</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823117 LenY=   871799572</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=  11628 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523740 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=69407865.</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= 11628 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 8.01D-15 1.59D-09 XBig12= 5.79D+02 1.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 8.01D-15 1.59D-09 XBig12= 8.98D+01 2.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.01D-15 1.59D-09 XBig12= 6.40D-01 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.01D-15 1.59D-09 XBig12= 6.76D-04 5.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.01D-15 1.59D-09 XBig12= 2.86D-07 5.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.01D-15 1.59D-09 XBig12= 3.17D-11 5.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.01D-15 1.59D-09 XBig12= 3.29D-15 1.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 307 with 63 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 136.48 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">221.794 5.530 139.484 0.005 0.013 48.175</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">418.092 2.472 309.936 0.030 0.035 70.779</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">PT717.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-21T09:38:34.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-100.71441 -14.03174 -14.02497 -10.02016 -10.00059 -9.97406 -9.94822 -9.92683 -9.91805 -9.91439 -9.91426 -9.91287 -9.91275 -9.19337 -7.01907 -7.00586 -7.00475 -0.93902 -0.84984 -0.79497 -0.77962 -0.73675 -0.69146 -0.68254 -0.62082 -0.60497 -0.55147 -0.54424 -0.49484 -0.48599 -0.46235 -0.43553 -0.41441 -0.40746 -0.40385 -0.38841 -0.38245 -0.37834 -0.34430 -0.32526 -0.31800 -0.30689 -0.29487 -0.28086 -0.27189 -0.26524 -0.23426 -0.22666 -0.22147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.10328 -0.09201 -0.04265 -0.02806 -0.02509 0.04875 0.09640 0.10372 0.10967 0.12090 0.12800 0.13211 0.13706 0.15502 0.16649 0.18574 0.19814 0.20455 0.21220 0.22675 0.23615 0.24816 0.25979 0.27206 0.27246 0.29168 0.30830 0.31779 0.31821 0.32174 0.32965 0.33703 0.35456 0.35966 0.36149 0.37686 0.38051 0.38347 0.39498 0.39803 0.40352 0.41332 0.42523 0.43645 0.45121 0.45884 0.46043 0.48680 0.48685 0.54668 0.55485 0.57826 0.58201 0.58492 0.62317 0.62508 0.63957 0.65452 0.67885 0.68389 0.69166 0.70189 0.73015 0.73355 0.76187 0.82415 0.83687 0.86208 0.90675 0.92274 0.94279 0.96390 0.99006 1.01376 1.05339 1.09097 1.12421 1.13631 1.17365 1.19561 1.25513 1.27714 1.35067 1.42429 1.48575 1.49243 5.86430 5.88717 5.89787 8.82003 22.26466 22.36705 22.47715 22.49274 22.55115 22.59102 22.63876 22.67801 22.68117 22.76972 31.48323 31.54305 217.72528</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl N N C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.023275 0.037309 -0.032910 0.318698 -0.099189 -0.342352 -0.346947 -0.224109 -0.224163 -0.226506 -0.201717 -0.282591 -0.120150 0.276901 0.278127 0.230314 0.231150 0.231652 0.255940 0.263819</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.023275 0.037309 -0.032910 0.318698 -0.099189 -0.065451 -0.068820 0.006204 0.006987 0.005146 -0.201717 -0.026651 0.143669</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">-1.63611127e-01 6.51050408e-01 6.28788333e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.21793844e+02 5.53031686e+00 1.39483704e+02 5.02861377e-03 1.31791696e-02 4.81747470e+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">-0.0016 0.0002 0.0005 7.3553 13.5414 15.5524 50.6720 91.0033 114.3031</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">50.5872 90.9961 114.3000 159.9023 222.6931 254.7987 326.9490 374.3787 405.8017 418.7271 476.3477 480.0488 614.6235 627.9576 629.7809 682.1654 701.4077 760.2003 777.8514 813.6572 831.7494 867.7709 932.1465 959.1145 967.0025 989.3695 1002.2752 1011.7564 1020.0422 1056.9293 1070.2111 1083.6229 1142.6911 1173.2198 1181.5292 1231.5248 1277.7297 1314.8769 1365.4600 1391.0541 1400.0925 1440.2028 1486.8858 1491.7801 1533.9596 1586.8634 1612.8885 3128.1599 3140.8182 3147.2509 3155.7538 3168.2155 3174.4815 3200.0583</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">4.5096 4.9703 7.3779 8.2532 5.2583 6.6117 8.1179 10.2147 2.8760 3.5083 6.7528 3.7406 6.4890 4.9675 7.7966 8.3134 1.8371 2.2938 7.6016 2.0602 1.7679 1.2440 9.4142 1.4257 1.4200 6.2563 1.3753 1.3290 2.7238 2.1973 2.4245 1.4858 3.0300 1.0570 1.1208 4.9750 2.8320 1.3703 2.7602 6.4330 2.4995 2.3363 3.8221 3.6441 7.2284 6.3422 6.1614 1.0854 1.0895 1.0918 1.0944 1.0950 1.0992 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0068 0.0242 0.0568 0.1243 0.1536 0.2529 0.5113 0.8435 0.2790 0.3624 0.9028 0.5079 1.4443 1.1541 1.8219 2.2793 0.5325 0.7810 2.7099 0.8036 0.7206 0.5519 4.8195 0.7727 0.7824 3.6082 0.8140 0.8015 1.6698 1.4462 1.6361 1.0280 2.3310 0.8572 0.9219 4.4456 2.7241 1.3958 3.0322 7.3341 2.8868 2.8551 4.9787 4.7780 10.0212 9.4096 9.4436 6.2579 6.3326 6.3718 6.4212 6.4756 6.5265 6.6199</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.0626 5.3975 0.9014 0.9475 0.8993 1.2019 2.2287 15.1417 0.0261 3.0245 2.7665 0.1008 0.1977 7.0300 19.1218 35.2423 50.8012 51.5133 53.5178 36.9933 14.3951 0.0179 4.7605 5.1265 0.0303 1.6325 0.0004 0.8295 6.5594 13.3864 35.8402 9.9262 82.7586 0.1297 17.4946 12.1403 1.3947 1.6161 25.2445 85.3992 293.9437 4.0528 157.2277 78.1518 328.2030 0.1051 8.5255 0.0813 15.1366 20.0551 21.6390 8.5544 18.9898 1.1158</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 0.00 -0.24 0.00 0.00 0.27 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.36 0.00 0.00 -0.42 0.00 0.00 0.47 0.00 0.00 -0.38 0.00 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 0.20 0.00 0.00 0.22 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 -0.26 0.00 0.00 0.22 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.24 0.00 0.00 -0.43 0.00 0.00 -0.25 0.00 0.00 -0.50 0.23 0.15 0.00 0.05 -0.14 0.00 -0.07 -0.17 0.00 -0.02 -0.14 0.00 0.00 -0.19 0.00 0.08 -0.02 0.00 -0.19 -0.09 0.00 0.04 0.16 0.00 -0.24 0.08 0.00 -0.13 0.20 0.00 0.03 -0.03 0.00 -0.11 -0.07 0.00 -0.06 -0.01 0.00 0.22 -0.06 0.00 -0.28 -0.20 0.00 0.13 0.26 0.00 -0.38 0.12 0.00 -0.16 0.33 0.00 -0.18 -0.06 0.00 -0.07 0.05 0.00 0.00 0.00 0.18 0.00 0.00 -0.31 0.00 0.00 0.40 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.32 0.00 0.00 0.13 0.00 0.00 -0.36 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.37 0.00 0.00 -0.55 0.00 0.00 -0.04 0.00 0.00 0.32 0.00 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 0.11 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 -0.31 0.00 0.00 -0.31 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.53 0.00 0.00 0.03 0.00 0.00 -0.39 0.22 0.02 0.00 -0.08 -0.02 0.00 0.11 0.04 0.00 -0.12 0.19 0.00 -0.04 0.09 0.00 -0.25 0.08 0.00 -0.05 0.17 0.00 -0.23 -0.08 0.00 0.00 0.01 0.00 -0.12 -0.12 0.00 -0.05 -0.13 0.00 0.16 -0.08 0.00 0.06 -0.17 0.00 -0.41 0.13 0.00 0.01 0.24 0.00 -0.31 -0.16 0.00 0.14 -0.03 0.00 -0.09 -0.22 0.00 0.26 -0.10 0.00 0.08 -0.28 0.00 -0.04 0.17 0.00 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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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            </module>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000011549 0.000028304 0.000005716</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.283788"
                        y3="-0.803944"
                        z3="-0.203437"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.934778"
                        y3="1.578224"
                        z3="0.12053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.997773"
                        y3="0.068966"
                        z3="-0.009648"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.465441"
                        y3="0.294966"
                        z3="-0.031537"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.88558"
                        y3="1.16555"
                        z3="0.165852"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5232"
                        y3="-1.242882"
                        z3="-0.164035"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.27821"
                        y3="0.950077"
                        z3="0.185817"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.91683"
                        y3="-1.452261"
                        z3="-0.143262"/>
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                        id="a10"
                        x3="-3.798542"
                        y3="-0.357941"
                        z3="0.031337"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.600666"
                        y3="-0.593141"
                        z3="-0.220619"/>
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                        id="a12"
                        x3="2.286385"
                        y3="1.746345"
                        z3="0.096528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.197518"
                        y3="0.67764"
                        z3="-0.074353"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.460594"
                        y3="2.166797"
                        z3="0.283087"/>
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                        id="a15"
                        x3="-0.824083"
                        y3="-2.073818"
                        z3="-0.297601"/>
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                        id="a16"
                        x3="-3.958945"
                        y3="1.797813"
                        z3="0.321172"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.317451"
                        y3="-2.464925"
                        z3="-0.262563"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.88188"
                        y3="-0.523075"
                        z3="0.047105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.65124"
                        y3="2.771686"
                        z3="0.21813"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.2779"
                        y3="0.827857"
                        z3="-0.091402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.57339999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,6,7,13,12,4,11,5,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:20ClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s8s9;s1s2;s3;s11s12;s6;s7;s8;s9;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
