<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234010</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="3.56537"
                        y3="1.43114"
                        z3="0.38253"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.94081"
                        y3="1.04888"
                        z3="0.28392"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.16188"
                        y3="0.01106"
                        z3="-0.2441"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.28805"
                        y3="1.73928"
                        z3="0.20282"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.52258"
                        y3="-1.83794"
                        z3="-0.47003"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.80898"
                        y3="-1.03267"
                        z3="-0.14559"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.42512"
                        y3="-0.70323"
                        z3="-0.48883"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11758"
                        y3="-0.54532"
                        z3="-0.25203"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.02165"
                        y3="0.55695"
                        z3="0.02734"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9981"
                        y3="1.40352"
                        z3="0.04203"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.50251"
                        y3="-0.29057"
                        z3="0.52723"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39642"
                        y3="0.23271"
                        z3="0.06667"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.86218"
                        y3="-2.01044"
                        z3="-0.40296"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.76684"
                        y3="-0.49083"
                        z3="-1.53012"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.23665"
                        y3="-1.80575"
                        z3="-0.43461"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.86255"
                        y3="2.06243"
                        z3="0.12377"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.36208"
                        y3="-0.98394"
                        z3="0.49816"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.10772"
                        y3="-0.2366"
                        z3="1.56367"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.25843"
                        y3="-3.02713"
                        z3="-0.56781"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.49369"
                        y3="1.09614"
                        z3="-0.52354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C7H7ClN4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.55409999999995</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/C7H7ClN4O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,10,9,12,8,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClONN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s2s7;s1s6s9;s5s6;s7;s7;s10;s11;s11;s13;s2;/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-26498.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=000234010.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">000234010</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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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 3 4 4 5 5 6 6 7 7 7 8 9 10 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">12 11 20 7 8 10 9 10 8 13 12 13 11 14 15 9 12 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7037 1.4302 0.9798 1.4717 1.3952 1.431 1.4025 1.3389 1.372 1.3523 1.3478 1.3852 1.5373 1.1163 1.1198 1.4527 1.413 1.09 1.1047 1.1104 1.1036</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="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">11 7 7 8 9 8 12 3 3 3 11 11 14 3 3 5 4 4 8 3 3 4 2 2 2 7 7 17 1 1 6 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">20 8 10 10 10 13 13 11 14 15 14 15 15 5 9 9 8 12 12 4 16 16 7 17 18 17 18 18 6 9 9 6 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">110.9977 126.3451 127.1417 106.5128 106.0233 113.8732 118.8665 111.1838 108.9976 108.9857 110.5419 110.5011 106.4998 130.3387 105.4873 124.1739 109.7673 134.3378 115.8949 112.2082 120.8281 126.956 110.7155 110.1747 102.84 111.0645 112.3817 109.3725 118.6603 120.7509 120.5888 126.6026 117.7623 115.6351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">20 20 20 8 8 8 10 10 10 7 7 10 10 7 7 8 8 10 10 9 9 13 13 8 8 13 13 12 12 3 3 3 14 14 14 15 15 15 3 3 5 5 4 4 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 8 8 13 13 12 12 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">7 17 18 11 14 15 11 14 15 5 9 5 9 4 16 4 16 8 12 3 16 3 9 6 19 1 9 5 19 2 17 18 2 17 18 2 17 18 4 12 4 12 1 6 1 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">72.4702 -50.7825 -167.2826 135.8966 -102.0015 13.8539 -44.3694 77.7325 -166.4121 -0.4111 179.4427 179.81 -0.3361 -179.4679 1.473 0.3086 -178.7505 -0.0875 -179.9818 -0.1334 178.8554 179.8295 -0.0004 -0.064 179.9536 -179.9916 -0.0051 0.0691 -179.9481 70.5063 -166.7568 -43.8669 -50.6952 72.0418 -165.0683 -168.3352 -45.5982 77.2917 0.2728 -179.8112 -179.8618 0.0541 -0.1741 179.8397 179.9365 -0.0497</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">111</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= 4247 LenP2D= 14693.</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= 1.98D-03 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 10 out of a maximum of 111</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">0.00107 0.00541 0.01163 0.01201 0.01671 0.01738 0.01798 0.01987 0.02003 0.02125 0.02174 0.03823 0.04235 0.04456 0.05174 0.05691 0.06003 0.09417 0.11689 0.13228 0.13704 0.14081 0.15876 0.16897 0.17469 0.21887 0.22250 0.23428 0.24190 0.24859 0.25178 0.25645 0.26842 0.28322 0.29365 0.31882 0.32054 0.32685 0.33081 0.33381 0.33902 0.34912 0.37036 0.39543 0.41592 0.43308 0.44546 0.46931 0.47417 0.50084 0.50897 0.51778 0.53309 0.55562</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.61078871D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00238694 0.00000306 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000220 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="101">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 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="101">3.42239 2.78159 1.87140 2.78564 2.63677 2.66057 2.65236 2.54494 2.56383 2.57640 2.53864 2.59773 2.90781 2.09278 2.08906 2.72160 2.66907 2.05453 2.09583 2.08159 2.06423 1.91169 2.17719 2.25359 1.85238 1.81909 1.96671 2.07287 1.96906 1.91241 1.85195 1.92107 1.92456 1.88176 2.23461 1.84072 2.20784 1.92964 2.36080 1.99274 1.98294 2.11294 2.18678 1.95871 1.94217 1.83389 1.90257 1.92666 1.89839 2.06164 2.10255 2.11899 2.20720 2.04645 2.02953 1.33833 -0.79904 -2.85065 2.23397 -1.90235 0.12482 -0.91687 1.22998 -3.02602 -0.01380 3.13217 3.13526 -0.00195 -3.13183 0.04253 0.00184 -3.10698 -0.00045 -3.13849 -0.00085 3.10635 -3.13665 -0.00031 -0.00295 3.13990 3.14159 0.00027 0.00307 -3.13977 1.18137 -2.94216 -0.85799 -0.96066 1.19900 -3.00002 -3.03460 -0.87494 1.20922 0.00155 3.14039 -3.13575 0.00310 -0.00634 3.13497 3.13891 -0.00297</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="101">-0.00004 -0.00007 0.00001 -0.00003 0.00002 0.00003 0.00018 -0.00002 0.00007 0.00012 0.00016 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00014 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00006 -0.00005 0.00000 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 0.00005 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00005 0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00009 0.00007 0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00004 -0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="101">0.00005 0.00003 0.00014 -0.00005 -0.00003 0.00021 0.00035 -0.00001 0.00011 0.00016 0.00044 -0.00004 0.00002 0.00002 0.00000 -0.00028 -0.00017 0.00004 0.00007 -0.00002 0.00002 -0.00016 0.00006 -0.00008 0.00001 -0.00006 -0.00015 -0.00021 0.00021 -0.00003 0.00011 0.00005 -0.00031 -0.00004 -0.00004 0.00007 -0.00004 0.00003 -0.00032 0.00029 -0.00005 -0.00021 0.00024 0.00045 0.00003 -0.00009 -0.00034 0.00002 -0.00007 -0.00025 0.00037 -0.00012 0.00023 -0.00012 -0.00011 -0.00334 -0.00324 -0.00313 0.00479 0.00497 0.00497 0.00433 0.00451 0.00452 -0.00009 0.00018 0.00028 0.00054 -0.00057 0.00032 -0.00096 -0.00007 -0.00054 -0.00020 0.00093 -0.00002 -0.00009 -0.00041 0.00065 -0.00044 0.00017 -0.00009 -0.00043 0.00064 -0.00028 -0.00017 -0.00046 -0.00041 -0.00031 -0.00059 -0.00021 -0.00010 -0.00039 -0.00001 -0.00028 0.00024 -0.00002 -0.00033 -0.00007 0.00002 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="101">-0.00033 -0.00020 -0.00006 -0.00002 -0.00004 0.00002 0.00017 -0.00007 0.00006 0.00011 0.00012 -0.00003 0.00004 0.00001 0.00002 0.00004 -0.00022 0.00002 -0.00005 0.00004 0.00004 -0.00001 0.00018 -0.00006 -0.00012 -0.00012 0.00000 -0.00013 -0.00008 0.00007 0.00023 -0.00003 -0.00015 -0.00003 0.00002 0.00008 -0.00010 -0.00003 -0.00005 0.00008 0.00019 -0.00007 -0.00011 -0.00027 -0.00021 -0.00010 0.00022 0.00019 0.00018 -0.00020 0.00011 0.00009 0.00006 -0.00012 0.00006 0.00043 0.00049 0.00044 -0.00131 -0.00135 -0.00123 -0.00124 -0.00128 -0.00116 0.00025 0.00004 0.00019 -0.00001 -0.00033 -0.00054 -0.00027 -0.00048 -0.00042 -0.00038 0.00042 0.00064 0.00011 0.00035 -0.00039 -0.00016 -0.00042 0.00045 0.00001 -0.00022 -0.00070 -0.00100 -0.00053 -0.00072 -0.00101 -0.00054 -0.00057 -0.00086 -0.00039 0.00027 0.00024 0.00007 0.00004 0.00039 -0.00050 0.00042 -0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="101">-0.00028 -0.00017 0.00007 -0.00007 -0.00006 0.00023 0.00053 -0.00008 0.00017 0.00027 0.00055 -0.00008 0.00006 0.00003 0.00002 -0.00024 -0.00039 0.00006 0.00003 0.00002 0.00006 -0.00017 0.00024 -0.00014 -0.00011 -0.00018 -0.00015 -0.00033 0.00013 0.00004 0.00034 0.00002 -0.00046 -0.00007 -0.00002 0.00016 -0.00014 0.00000 -0.00036 0.00036 0.00013 -0.00029 0.00013 0.00018 -0.00017 -0.00019 -0.00012 0.00020 0.00011 -0.00045 0.00048 -0.00003 0.00029 -0.00024 -0.00005 -0.00291 -0.00276 -0.00269 0.00348 0.00362 0.00374 0.00309 0.00323 0.00335 0.00016 0.00022 0.00048 0.00053 -0.00090 -0.00021 -0.00123 -0.00055 -0.00096 -0.00059 0.00135 0.00062 0.00002 -0.00005 0.00026 -0.00059 -0.00024 0.00037 -0.00043 0.00042 -0.00098 -0.00117 -0.00098 -0.00113 -0.00132 -0.00113 -0.00078 -0.00096 -0.00078 0.00026 -0.00004 0.00031 0.00002 0.00006 -0.00057 0.00044 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="101">3.42211 2.78141 1.87148 2.78558 2.63670 2.66080 2.65289 2.54485 2.56400 2.57666 2.53919 2.59765 2.90787 2.09281 2.08908 2.72136 2.66868 2.05459 2.09585 2.08161 2.06429 1.91152 2.17744 2.25345 1.85227 1.81891 1.96656 2.07253 1.96919 1.91245 1.85229 1.92109 1.92410 1.88169 2.23459 1.84088 2.20771 1.92964 2.36043 1.99311 1.98308 2.11266 2.18691 1.95889 1.94200 1.83370 1.90245 1.92686 1.89850 2.06119 2.10303 2.11897 2.20749 2.04622 2.02948 1.33542 -0.80180 -2.85334 2.23745 -1.89873 0.12857 -0.91378 1.23321 -3.02267 -0.01365 3.13239 3.13574 -0.00141 -3.13273 0.04231 0.00061 -3.10753 -0.00142 -3.13907 0.00050 3.10697 -3.13663 -0.00036 -0.00270 3.13930 3.14134 0.00064 0.00265 -3.13935 1.18039 -2.94333 -0.85897 -0.96179 1.19768 -3.00115 -3.03538 -0.87591 1.20845 0.00181 3.14036 -3.13543 0.00312 -0.00628 3.13440 3.13935 -0.00315</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">0.000175 0.000041 0.009445 0.002387</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">-4.757267e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 5 5 6 6 7 7 7 8 9 10 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">12 11 20 7 8 10 9 10 8 13 12 13 11 14 15 9 12 16 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8111 1.472 0.9903 1.4741 1.3953 1.4079 1.4036 1.3467 1.3567 1.3634 1.3434 1.3747 1.5387 1.1075 1.1055 1.4402 1.4124 1.0872 1.1091 1.1015 1.0923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">11 7 7 8 9 8 12 3 3 3 11 11 14 3 3 5 4 4 8 3 3 4 2 2 2 7 7 17 1 1 6 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">20 8 10 10 10 13 13 11 14 15 14 15 15 5 9 9 8 12 12 4 16 16 7 17 18 17 18 18 6 9 9 6 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">109.5316 124.744 129.121 106.1334 104.2263 112.6844 118.7665 112.8187 109.5733 106.109 110.0693 110.2694 107.817 128.0339 105.4655 126.5 110.5604 135.2636 114.1758 113.6142 121.0627 125.2935 112.2261 111.2782 105.0744 109.0092 110.3896 108.7695 118.1235 120.467 121.4095 126.4634 117.2532 116.2834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">20 20 20 8 8 8 10 10 10 7 7 10 10 7 7 8 8 10 10 9 9 13 13 8 8 13 13 12 12 3 3 3 14 14 14 15 15 15 3 3 5 5 4 4 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 10 10 8 8 13 13 12 12 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">7 17 18 11 14 15 11 14 15 5 9 5 9 4 16 4 16 8 12 3 16 3 9 6 19 1 9 5 19 2 17 18 2 17 18 2 17 18 4 12 4 12 1 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">76.6806 -45.7816 -163.3302 127.9973 -108.9968 7.1519 -52.533 70.4729 -173.3784 -0.791 179.4602 179.6373 -0.1115 -179.4409 2.4366 0.1056 -178.017 -0.026 -179.822 -0.0487 177.9808 -179.7166 -0.0177 -0.1693 179.9027 179.9997 0.0156 0.176 -179.8954 67.6877 -168.5733 -49.1592 -55.0415 68.6975 -171.8884 -173.8697 -50.1307 69.2834 0.0888 179.9313 -179.6651 0.1774 -0.3632 179.6205 179.8462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="3.565374"
                                 y3="1.431141"
                                 z3="0.382525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.940807"
                                 y3="1.048876"
                                 z3="0.283921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.161878"
                                 y3="0.011059"
                                 z3="-0.244096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.288047"
                                 y3="1.739279"
                                 z3="0.202818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.522581"
                                 y3="-1.837938"
                                 z3="-0.470032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.808979"
                                 y3="-1.032667"
                                 z3="-0.14559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.425119"
                                 y3="-0.703229"
                                 z3="-0.488832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.117576"
                                 y3="-0.545322"
                                 z3="-0.252032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.021651"
                                 y3="0.556952"
                                 z3="0.027335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9981"
                                 y3="1.403517"
                                 z3="0.04203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.502511"
                                 y3="-0.29057"
                                 z3="0.527228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.396421"
                                 y3="0.232711"
                                 z3="0.066669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.862175"
                                 y3="-2.010444"
                                 z3="-0.402964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.766841"
                                 y3="-0.490829"
                                 z3="-1.530116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.236646"
                                 y3="-1.805751"
                                 z3="-0.434613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.862548"
                                 y3="2.062428"
                                 z3="0.123773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.362076"
                                 y3="-0.983935"
                                 z3="0.498157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.107715"
                                 y3="-0.236596"
                                 z3="1.563669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.258428"
                                 y3="-3.027126"
                                 z3="-0.567807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.493692"
                                 y3="1.096143"
                                 z3="-0.523541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H7ClN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.55409999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClN4O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,10,9,12,8,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClONN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s2s7;s1s6s9;s5s6;s7;s7;s10;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5798132 0.4053055 0.3282050</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">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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">0.74384 1.22401 0.97476 1.00920 1.09991 0.89516 1.79408 1.79388 1.80056 0.22728 0.22721 0.22736 0.82165 0.81952 0.89686 0.72855 0.71454 0.91171 1.13229 0.85957 0.94280 0.89397 1.24160 1.07027 1.15298 0.43830 0.33541 0.36555 1.15924 0.83099 0.83163 0.70500 0.97284 0.98485 1.11672 0.08156 0.08614 0.40514 1.15983 0.83024 0.89198 0.76690 0.93283 1.09054 0.88082 -0.05210 0.24583 0.28464 1.15974 0.83036 0.88763 0.72466 1.01951 1.03659 0.87575 0.03872 0.14960 0.29327 1.15975 0.83035 0.88754 0.72914 1.14685 0.92174 0.86109 0.25291 -0.10849 0.27413 1.17430 0.81426 0.73478 0.63559 0.79482 0.92315 0.92389 0.05225 0.19446 0.13414 1.17431 0.81413 0.76816 0.26926 0.84618 0.90216 0.83148 -0.00214 0.05652 0.20505 1.17428 0.81402 0.75938 0.34231 0.91625 0.85436 0.84656 -0.17688 0.13336 0.22590 1.17449 0.81411 0.78622 0.46272 0.93982 0.81236 0.79070 0.09113 0.11567 0.20168 1.17439 0.81428 0.74661 0.60449 0.91261 0.75172 0.93360 0.17550 0.05622 0.16676 1.17434 0.81403 0.75821 0.62496 0.89559 0.87776 0.81227 0.14599 0.00177 0.21970 1.17447 0.81425 0.78270 0.48206 0.84634 0.93937 0.76459 0.18915 0.15578 0.20598 0.50734 0.25825 0.49971 0.24797 0.50174 0.18403 0.51578 0.26515 0.50941 0.24895 0.50913 0.24148 0.49159 0.15950</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.5114 -2.0408 -1.5755</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0033</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.3628 -87.9324 -80.8908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8056 5.8037 -3.2942</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0326 -6.5371 0.5045 1.8056 5.8037 -3.2942</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-165.7347 -39.5288 1.6307 -19.1986 -15.2597 -29.5114 -25.1808 -8.0836 -4.1298 10.6520</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2910.8901 -830.9773 -148.9703 53.4257 133.7441 -77.7135 -76.0261 -1.8261 -75.3932 -617.4052 -517.7447 -169.8893 -59.5829 3.2843 -9.9875</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="3.674386"
                                 y3="1.435193"
                                 z3="0.380921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.974993"
                                 y3="1.006431"
                                 z3="0.467098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.151778"
                                 y3="0.083917"
                                 z3="-0.30065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.329405"
                                 y3="1.803883"
                                 z3="0.10276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.443716"
                                 y3="-1.803492"
                                 z3="-0.412059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.753873"
                                 y3="-1.079956"
                                 z3="-0.071771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.404499"
                                 y3="-0.653136"
                                 z3="-0.546442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.116682"
                                 y3="-0.495825"
                                 z3="-0.257972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.027494"
                                 y3="0.591177"
                                 z3="-0.006872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.960414"
                                 y3="1.460688"
                                 z3="-0.07681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.478019"
                                 y3="-0.378035"
                                 z3="0.521084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.383083"
                                 y3="0.202966"
                                 z3="0.074235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.784492"
                                 y3="-2.026301"
                                 z3="-0.305042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.793824"
                                 y3="-0.398311"
                                 z3="-1.551401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.134034"
                                 y3="-1.725016"
                                 z3="-0.550264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.804799"
                                 y3="2.143839"
                                 z3="-0.028345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.304495"
                                 y3="-1.107395"
                                 z3="0.398625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.052721"
                                 y3="-0.490571"
                                 z3="1.530949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.130772"
                                 y3="-3.056395"
                                 z3="-0.415552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.601029"
                                 y3="1.104037"
                                 z3="-0.293989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H7ClN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.55409999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClN4O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,10,9,12,8,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClONN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s2s7;s1s6s9;s5s6;s7;s7;s10;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 7.661871 0.000000 5.057900 3.067737 0.000000 3.376715 4.392779 2.305412 0.000000 4.642751 5.309762 2.473929 3.645718 0.000000 2.716294 7.065481 4.081801 3.771610 2.444612 0.000000 6.494148 2.499576 1.474100 3.732644 3.074687 5.197719 0.000000 4.098083 4.418631 1.395318 2.337528 1.356719 2.707519 2.542501 0.000000 2.805136 5.042019 2.256733 1.403568 2.497881 2.403598 3.690260 1.440210 0.000000 4.657418 3.096752 1.407915 1.346722 3.569152 4.500092 2.602727 2.240736 2.170879 0.000000 7.379996 1.471952 2.509989 4.408201 4.275826 6.299258 1.538745 3.680037 4.638723 3.174384 0.000000 1.811051 6.420672 3.556677 2.604101 2.832579 1.343389 4.902967 2.394837 1.412412 3.575423 5.906755 0.000000 4.003022 6.554794 3.615898 4.117510 1.363370 1.374657 4.414918 2.264103 2.741011 4.443612 5.576135 2.339186 0.000000 6.995238 2.728150 2.119726 4.164189 3.708679 5.781945 1.107454 3.186458 4.238765 2.998615 2.182597 5.459359 5.016447 0.000000 6.677707 3.447457 2.073493 4.352942 2.582644 4.953453 1.105483 2.581098 3.956675 3.427864 2.183676 4.950905 3.937734 1.788224 0.000000 5.539959 2.499780 2.178041 2.165083 4.558999 5.583568 2.907083 3.273017 3.230031 1.087212 3.075936 4.616910 5.509050 3.124163 3.917758 0.000000 8.374223 2.140449 3.442069 5.480520 4.866956 7.074078 2.170136 4.511312 5.610675 4.243108 1.109065 6.822461 6.198007 2.566618 2.448009 4.123264 0.000000 7.091200 2.055086 2.701551 4.329321 4.210001 6.052489 2.182240 3.639420 4.492575 3.281776 1.101531 5.670183 5.397033 3.094579 2.588298 3.305877 1.797099 0.000000 4.815753 7.386880 4.544216 5.209211 2.101413 2.100655 5.134342 3.261581 3.832626 5.483997 6.285654 3.305600 1.092345 5.710273 4.469820 6.533076 6.773046 6.102534 0.000000 8.309493 0.990305 3.596946 4.995635 5.823840 7.675532 2.824205 4.981732 5.659128 3.664485 2.030279 7.051620 7.111541 2.665356 3.762350 2.995106 2.336253 2.875836 7.914614 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5602623 0.3984733 0.3246031</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="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="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= 4247 LenP2D= 14676.</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= 1.99D-03 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= 147 147 147 147 147 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">-1024.24185440249</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.21237940998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029474992507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.37824902797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165869617987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.38111067475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002861646785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40203277962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020922104867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40377596375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001743184133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40392407407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148110324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40395154121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027467136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40395267750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001136284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40401196366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059286160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40401198354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40401200036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40401213389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40401213722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40401213749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40401213750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40401213751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1024.40401214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.020826010193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.110569541554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.214882782909e+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">-2.56179228e+00 -8.02911121e-01 -6.19832500e-01</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 8 7 7 7 7 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">0.032981475 0.033095291 0.008776030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006793709 0.026738541 0.001652569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002212792 0.002995783 0.001455822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004988524 0.007762622 0.002238223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017138769 0.006156513 -0.000179619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002278120 -0.010057203 -0.002164624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293815 -0.012646026 -0.001809679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015813846 0.000483189 0.000369256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016147997 -0.006141114 -0.002113357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003351952 -0.015125362 -0.004068515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859081 -0.009553726 0.007351730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031089353 -0.028548128 -0.007709174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011645424 0.003380956 0.001696419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000700086 -0.000760946 0.004958645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002919401 0.009592394 0.000918681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001930052 -0.001052283 0.000098243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000931452 -0.005885938 0.000010605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001368060 -0.007721469 -0.005630459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003208757 0.006326171 0.001013395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004939082 0.000960736 -0.006864190</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033095291</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010863916</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41253470939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41257075525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036045866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41256741428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003340974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41257230500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004890717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41261823103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045926029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41261825407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41261825200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41261845570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41261845747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41261845762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41261845760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41261845763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1024.41261846</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.020692150583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.099907688488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.209611695339e+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">
                  <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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-100.707931 -18.793671 -14.089325 -14.034879 -14.026838 -14.020062 -10.016412 -10.000925 -9.986642 -9.986460 -9.982440 -9.975797 -9.966657 -9.186740 -7.012658 -6.999367 -6.997743 -0.979761 -0.959738 -0.926727 -0.865201 -0.837342 -0.776657 -0.728956 -0.713332 -0.625063 -0.623546 -0.615202 -0.547312 -0.525252 -0.500297 -0.481821 -0.468718 -0.447819 -0.429878 -0.422407 -0.416827 -0.404858 -0.389225 -0.378702 -0.360767 -0.336548 -0.311421 -0.281535 -0.278586 -0.270422 -0.265568 -0.253167 -0.245712 -0.237364 -0.223507 -0.096252 -0.065194 -0.029594 -0.016683 0.008725 0.055741 0.071411 0.078364 0.085218 0.091402 0.110271 0.121737 0.135338 0.140266 0.150132 0.163635 0.173114 0.182391 0.211090 0.214741 0.222448 0.239480 0.242923 0.247287 0.261655 0.262880 0.275318 0.283170 0.300659 0.308296 0.313081 0.318014 0.337223 0.349746 0.365912 0.376375 0.386843 0.394685 0.406028 0.423742 0.444052 0.466201 0.480599 0.504012 0.531389 0.551582 0.554808 0.572883 0.589153 0.605014 0.614366 0.638784 0.642653 0.660186 0.683219 0.688879 0.714187 0.717236 0.722368 0.758414 0.796957 0.810592 0.819832 0.832113 0.864245 0.894696 0.918235 0.929948 0.942222 0.953366 1.010332 1.043127 1.064897 1.096804 1.129613 1.142404 1.181290 1.226356 1.235134 1.340279 1.400703 1.426865 1.473147 1.601516 5.873975 5.897677 5.908903 8.829617 22.319336 22.431051 22.453039 22.474779 22.529181 22.569670 22.669090 31.442202 31.487679 31.500778 31.533672 41.436762 217.733378</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">137.016829 29.119183 22.044802 22.046024 22.045538 22.046866 15.956339 15.952874 15.955008 15.956453 15.959950 15.957520 15.951994 21.398374 20.478945 20.497079 20.498895 1.805252 2.510739 1.872580 2.041781 2.118699 2.656477 1.852106 1.953513 1.723748 1.792772 1.777534 1.766929 1.520297 1.599860 1.668127 1.359631 1.421316 1.424619 1.405567 1.412024 1.481931 1.914907 1.452369 1.306271 1.479479 2.062195 1.999357 2.046411 2.425765 1.855134 1.976205 1.972773 1.796432 2.010601 1.806822 1.890665 1.927687 2.895453 1.491520 1.646377 2.208872 1.564846 1.573929 1.659041 1.514366 1.963164 1.605935 1.355971 1.378542 1.757007 1.566158 1.431424 1.330629 1.826807 1.604658 1.374586 1.874258 1.562815 1.396556 1.712523 1.725718 1.304660 2.211028 1.639972 1.769156 1.735766 2.441798 1.796712 1.796512 1.580453 2.521986 2.423981 2.275197 2.139275 2.611559 1.534696 2.685138 3.190766 2.502208 2.109774 3.626360 2.092551 2.654787 2.195908 2.352026 2.275682 2.378195 2.369482 2.562317 2.446841 2.821611 2.600395 2.363110 2.815991 2.786722 2.993268 2.768213 2.615402 2.749164 2.832786 2.484824 2.942410 2.508121 2.659398 2.732837 2.842833 2.670217 2.844892 3.574123 2.797259 2.829145 2.862434 2.910877 3.807905 4.109430 3.877034 4.263366 4.758386 16.517207 16.514626 16.579934 34.868739 57.406961 57.404616 57.404783 57.398499 57.399996 57.383473 57.392156 80.073305 80.071151 80.069020 80.068518 105.852808 561.951694</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.020692150583D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1008.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T22:27:50.000+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 O N N N N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.089910 -0.432739 -0.174107 -0.031508 -0.015824 0.044999 -0.381651 0.134901 0.110468 -0.188907 -0.336186 -0.324630 -0.354703 0.234417 0.252326 0.314225 0.219076 0.241634 0.249386 0.348913</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="46">-14.02006 -10.01641 -10.00092 -9.98664 -9.98646 -9.98244 -9.97580 -9.96666 -9.18674 -7.01266 -6.99937 -6.99774 -0.97976 -0.95974 -0.92673 -0.86520 -0.83734 -0.77666 -0.72896 -0.71333 -0.62506 -0.62355 -0.61520 -0.54731 -0.52525 -0.50030 -0.48182 -0.46872 -0.44782 -0.42988 -0.42241 -0.41683 -0.40486 -0.38923 -0.37870 -0.36077 -0.33655 -0.31142 -0.28154 -0.27859 -0.27042 -0.26557 -0.25317 -0.24571 -0.23736 -0.22351</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.09625 -0.06519 -0.02959 -0.01668 0.00872 0.05574 0.07141 0.07836 0.08522 0.09140 0.11027 0.12174 0.13534 0.14027 0.15013 0.16363 0.17311 0.18239 0.21109 0.21474 0.22245 0.23948 0.24292 0.24729 0.26166 0.26288 0.27532 0.28317 0.30066 0.30830 0.31308 0.31801 0.33722 0.34975 0.36591 0.37638 0.38684 0.39469 0.40603 0.42374 0.44405 0.46620 0.48060 0.50401 0.53139 0.55158 0.55481 0.57288 0.58915 0.60501 0.61437 0.63878 0.64265 0.66019 0.68322 0.68888 0.71419 0.71724 0.72237 0.75841 0.79696 0.81059 0.81983 0.83211 0.86425 0.89470 0.91824 0.92995 0.94222 0.95337 1.01033 1.04313 1.06490 1.09680 1.12961 1.14240 1.18129 1.22636 1.23513 1.34028 1.40070 1.42687 1.47315 1.60152 5.87397 5.89768 5.90890 8.82962 22.31934 22.43105 22.45304 22.47478 22.52918 22.56967 22.66909 31.44220 31.48768 31.50078 31.53367 41.43676 217.73338</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|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-100.70793 -18.79367 -14.08933 -14.03488 -14.02684 -14.02006 -10.01641 -10.00092 -9.98664 -9.98646 -9.98244 -9.97580 -9.96666 -9.18674 -7.01266 -6.99937 -6.99774 -0.97976 -0.95974 -0.92673 -0.86520 -0.83734 -0.77666 -0.72896 -0.71333 -0.62506 -0.62355 -0.61520 -0.54731 -0.52525 -0.50030 -0.48182 -0.46872 -0.44782 -0.42988 -0.42241 -0.41683 -0.40486 -0.38923 -0.37870 -0.36077 -0.33655 -0.31142 -0.28154 -0.27859 -0.27042 -0.26557 -0.25317 -0.24571 -0.23736 -0.22351 -0.09625 -0.06519 -0.02959 -0.01668 0.00872 0.05574 0.07141 0.07836 0.08522 0.09140 0.11027 0.12174 0.13534 0.14027 0.15013 0.16363 0.17311 0.18239 0.21109 0.21474 0.22245 0.23948 0.24292 0.24729 0.26166 0.26288 0.27532 0.28317 0.30066 0.30830 0.31308 0.31801 0.33722 0.34975 0.36591 0.37638 0.38684 0.39469 0.40603 0.42374 0.44405 0.46620 0.48060 0.50401 0.53139 0.55158 0.55481 0.57288 0.58915 0.60501 0.61437 0.63878 0.64265 0.66019 0.68322 0.68888 0.71419 0.71724 0.72237 0.75841 0.79696 0.81059 0.81983 0.83211 0.86425 0.89470 0.91824 0.92995 0.94222 0.95337 1.01033 1.04313 1.06490 1.09680 1.12961 1.14240 1.18129 1.22636 1.23513 1.34028 1.40070 1.42687 1.47315 1.60152 5.87397 5.89768 5.90890 8.82962 22.31934 22.43105 22.45304 22.47478 22.52918 22.56967 22.66909 31.44220 31.48768 31.50078 31.53367 41.43676 217.73338</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <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">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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">0.74386 1.22398 0.97507 1.00960 1.09859 0.90581 1.79232 1.79383 1.80084 0.22798 0.22776 0.22775 0.79231 0.81206 0.89550 0.74658 0.76469 0.93968 1.13237 0.85950 0.94707 0.91012 1.20713 1.04935 1.17721 0.41636 0.34048 0.40045 1.15922 0.83099 0.83251 0.69931 0.97743 0.98738 1.11806 0.08669 0.07208 0.40544 1.15988 0.83018 0.89620 0.77835 0.92870 1.08032 0.88127 -0.04188 0.23746 0.28468 1.15975 0.83033 0.88938 0.72974 1.02611 1.03060 0.87324 0.06588 0.12536 0.29238 1.15972 0.83037 0.88720 0.72363 1.14219 0.93269 0.86376 0.23873 -0.11706 0.27932 1.17429 0.81425 0.73578 0.62891 0.80067 0.92230 0.92682 0.05569 0.19027 0.13367 1.17429 0.81408 0.77102 0.25276 0.84958 0.90822 0.83499 0.00880 0.03958 0.20862 1.17427 0.81401 0.76085 0.33186 0.91632 0.86055 0.84582 -0.19683 0.12808 0.22063 1.17446 0.81412 0.78613 0.44878 0.93696 0.82721 0.78864 0.09026 0.11792 0.19852 1.17442 0.81428 0.74488 0.61098 0.90300 0.73903 0.94125 0.16624 0.05714 0.17455 1.17444 0.81405 0.75039 0.68159 0.86549 0.86473 0.79740 0.12847 0.01498 0.21718 1.17446 0.81424 0.78347 0.47696 0.84065 0.95046 0.76510 0.18754 0.15662 0.20603 0.51082 0.25059 0.50455 0.23634 0.50575 0.19330 0.51286 0.27279 0.51257 0.24401 0.51363 0.23113 0.48819 0.16444</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 O N N N N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.021789 -0.440032 -0.169124 -0.035159 -0.022772 0.059443 -0.382648 0.138056 0.144437 -0.182990 -0.325774 -0.308719 -0.355538 0.238592 0.259105 0.300944 0.214351 0.243427 0.255247 0.347364</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.66664210e+00 -9.52238744e-01 -7.32998085e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.7779 -2.4203 -1.8631</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7477 -87.3361 -81.7457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2345 6.2416 -3.4204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1955 -5.3929 0.1975 0.2345 6.2416 -3.4204</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-176.7291 -44.2710 0.3670 -24.2592 -16.1278 -33.4602 -22.6874 -10.4150 -3.9750 11.4612</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2923.1437 -838.6883 -150.3072 11.1468 130.7261 -103.6136 -63.7163 -4.2187 -63.9853 -622.4505 -542.8865 -173.2685 -58.1900 4.1283 -10.6004</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">-1024.4126185</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.12E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.083E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.862697,-4.0095029,0.1468059,0.1743452,4.6404634,-2.543006</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H7Cl1N4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.6666421 -0.9522387 -0.7329981</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="3.67438636"
                        y3="1.43519343"
                        z3="0.38092141">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007745 -0.000068017 -0.000007660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031700 -0.000047835 0.000045701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000075048 -0.000067068 0.000032477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000099366 0.000169667 0.000137121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000113125 -0.000078137 0.000001990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000106494 -0.000188346 0.000026436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000047378 0.000060784 -0.000014242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007660 0.000131436 0.000007751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000206753 -0.000293208 -0.000067519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000068477 0.000013957 -0.000102671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012061 -0.000002922 -0.000008278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000240927 0.000281884 0.000001488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000135802 0.000086041 -0.000074258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001169 0.000004341 -0.000001562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000032226 -0.000030595 0.000024740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016142 0.000009703 -0.000013226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016877 0.000027713 -0.000009064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002764 0.000025938 0.000016611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016594 -0.000038974 0.000027386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011952 0.000003640 -0.000023221</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.97499254"
                        y3="1.00643143"
                        z3="0.46709834"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.15177782"
                        y3="0.0839173"
                        z3="-0.30065045"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.3294049"
                        y3="1.80388317"
                        z3="0.10276043"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.44371564"
                        y3="-1.80349209"
                        z3="-0.41205862"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.7538731"
                        y3="-1.0799565"
                        z3="-0.07177108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4044986"
                        y3="-0.65313591"
                        z3="-0.54644184"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11668159"
                        y3="-0.49582532"
                        z3="-0.2579718"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.02749382"
                        y3="0.59117666"
                        z3="-0.00687183"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.96041359"
                        y3="1.46068829"
                        z3="-0.07680977"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.47801908"
                        y3="-0.37803479"
                        z3="0.52108371"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.38308308"
                        y3="0.2029663"
                        z3="0.07423467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.78449196"
                        y3="-2.02630054"
                        z3="-0.30504216"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.79382416"
                        y3="-0.39831116"
                        z3="-1.55140131"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.13403395"
                        y3="-1.72501582"
                        z3="-0.55026414"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8047986"
                        y3="2.14383864"
                        z3="-0.02834515"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.30449499"
                        y3="-1.10739484"
                        z3="0.39862474"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.05272141"
                        y3="-0.49057117"
                        z3="1.53094876"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13077225"
                        y3="-3.056395"
                        z3="-0.41555243"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.60102894"
                        y3="1.10403693"
                        z3="-0.29398946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.55409999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7ClN4O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,10,9,12,8,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClONN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s2s7;s1s6s9;s5s6;s7;s7;s10;s11;s11;s13;s2;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234010</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H7ClN4O)]</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="3.67439"
                        y3="1.43519"
                        z3="0.38092"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.97499"
                        y3="1.00643"
                        z3="0.4671"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.15178"
                        y3="0.08392"
                        z3="-0.30065"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.32941"
                        y3="1.80388"
                        z3="0.10276"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.44372"
                        y3="-1.80349"
                        z3="-0.41206"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.75387"
                        y3="-1.07996"
                        z3="-0.07177"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4045"
                        y3="-0.65314"
                        z3="-0.54644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11668"
                        y3="-0.49583"
                        z3="-0.25797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.02749"
                        y3="0.59118"
                        z3="-0.00687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.96041"
                        y3="1.46069"
                        z3="-0.07681"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.47802"
                        y3="-0.37804"
                        z3="0.52108"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.38308"
                        y3="0.20297"
                        z3="0.07424"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.78449"
                        y3="-2.0263"
                        z3="-0.30504"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.79382"
                        y3="-0.39831"
                        z3="-1.5514"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.13403"
                        y3="-1.72502"
                        z3="-0.55026"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8048"
                        y3="2.14384"
                        z3="-0.02835"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.3045"
                        y3="-1.1074"
                        z3="0.39863"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.05272"
                        y3="-0.49057"
                        z3="1.53095"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13077"
                        y3="-3.0564"
                        z3="-0.41555"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.60103"
                        y3="1.10404"
                        z3="-0.29399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
               </bondArray>
               <formula concise="C7H7ClN4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.55409999999995</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/C7H7ClN4O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,10,9,12,8,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClONN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s2s7;s1s6s9;s5s6;s7;s7;s10;s11;s11;s13;s2;/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-7464.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=000234010-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">000234010</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 16 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 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">0.000290 0.000100 0.121438 0.038724</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.038822e-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">845.1912540150</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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="3.674386"
                                 y3="1.435193"
                                 z3="0.380921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.974993"
                                 y3="1.006431"
                                 z3="0.467098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.151778"
                                 y3="0.083917"
                                 z3="-0.30065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.329405"
                                 y3="1.803883"
                                 z3="0.10276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.443716"
                                 y3="-1.803492"
                                 z3="-0.412059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.753873"
                                 y3="-1.079956"
                                 z3="-0.071771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.404499"
                                 y3="-0.653136"
                                 z3="-0.546442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.116682"
                                 y3="-0.495825"
                                 z3="-0.257972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.027494"
                                 y3="0.591177"
                                 z3="-0.006872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.960414"
                                 y3="1.460688"
                                 z3="-0.07681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.478019"
                                 y3="-0.378035"
                                 z3="0.521084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.383083"
                                 y3="0.202966"
                                 z3="0.074235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.784492"
                                 y3="-2.026301"
                                 z3="-0.305042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.793824"
                                 y3="-0.398311"
                                 z3="-1.551401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.134034"
                                 y3="-1.725016"
                                 z3="-0.550264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.804799"
                                 y3="2.143839"
                                 z3="-0.028345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.304495"
                                 y3="-1.107395"
                                 z3="0.398625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.052721"
                                 y3="-0.490571"
                                 z3="1.530949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.130772"
                                 y3="-3.056395"
                                 z3="-0.415552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.601029"
                                 y3="1.104037"
                                 z3="-0.293989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H7ClN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.55409999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClN4O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,10,9,12,8,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClONN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s2s7;s1s6s9;s5s6;s7;s7;s10;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 7.661871 0.000000 5.057899 3.067737 0.000000 3.376715 4.392780 2.305412 0.000000 4.642750 5.309762 2.473929 3.645718 0.000000 2.716293 7.065481 4.081801 3.771609 2.444612 0.000000 6.494148 2.499575 1.474100 3.732645 3.074688 5.197720 0.000000 4.098082 4.418631 1.395318 2.337528 1.356719 2.707518 2.542502 0.000000 2.805135 5.042019 2.256733 1.403568 2.497882 2.403598 3.690261 1.440209 0.000000 4.657418 3.096752 1.407914 1.346722 3.569152 4.500092 2.602727 2.240736 2.170880 0.000000 7.379996 1.471952 2.509989 4.408201 4.275826 6.299258 1.538745 3.680038 4.638724 3.174384 0.000000 1.811050 6.420672 3.556677 2.604101 2.832578 1.343388 4.902968 2.394837 1.412412 3.575423 5.906755 0.000000 4.003022 6.554795 3.615898 4.117510 1.363370 1.374658 4.414918 2.264103 2.741011 4.443612 5.576135 2.339187 0.000000 6.995237 2.728149 2.119726 4.164189 3.708679 5.781945 1.107453 3.186458 4.238765 2.998614 2.182597 5.459358 5.016447 0.000000 6.677707 3.447457 2.073493 4.352942 2.582645 4.953453 1.105483 2.581098 3.956676 3.427864 2.183676 4.950905 3.937734 1.788224 0.000000 5.539959 2.499781 2.178042 2.165083 4.559000 5.583568 2.907083 3.273018 3.230032 1.087212 3.075937 4.616911 5.509051 3.124163 3.917759 0.000000 8.374223 2.140449 3.442068 5.480520 4.866957 7.074078 2.170135 4.511313 5.610676 4.243108 1.109065 6.822461 6.198008 2.566618 2.448009 4.123264 0.000000 7.091199 2.055086 2.701551 4.329321 4.210002 6.052489 2.182240 3.639420 4.492575 3.281775 1.101531 5.670183 5.397032 3.094579 2.588298 3.305877 1.797100 0.000000 4.815753 7.386880 4.544216 5.209210 2.101413 2.100655 5.134342 3.261581 3.832626 5.483996 6.285653 3.305599 1.092344 5.710272 4.469820 6.533076 6.773046 6.102534 0.000000 8.309492 0.990304 3.596946 4.995635 5.823840 7.675532 2.824205 4.981732 5.659128 3.664484 2.030279 7.051620 7.111541 2.665356 3.762351 2.995106 2.336253 2.875836 7.914614 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H7ClN4O</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="-3.516876"
                                 y3="-1.192985"
                                 z3="0.143693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.142955"
                                 y3="-1.110267"
                                 z3="0.299895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.366225"
                                 y3="0.049639"
                                 z3="-0.296256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.188387"
                                 y3="-1.649733"
                                 z3="-0.195045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.148105"
                                 y3="1.993944"
                                 z3="-0.0799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.488823"
                                 y3="1.321216"
                                 z3="0.131287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.650365"
                                 y3="0.764227"
                                 z3="-0.411667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.122859"
                                 y3="0.666613"
                                 z3="-0.153785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.834355"
                                 y3="-0.407782"
                                 z3="-0.093623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.11588"
                                 y3="-1.335736"
                                 z3="-0.313173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.703965"
                                 y3="0.26399"
                                 z3="0.592039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.173051"
                                 y3="0.017774"
                                 z3="0.053696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.479101"
                                 y3="2.25163"
                                 z3="0.064406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.03569"
                                 y3="0.670134"
                                 z3="-1.445652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.425007"
                                 y3="1.831218"
                                 z3="-0.230459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.930591"
                                 y3="-2.052201"
                                 z3="-0.383557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.561061"
                                 y3="0.967827"
                                 z3="0.596932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.276713"
                                 y3="0.218733"
                                 z3="1.606326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.781209"
                                 y3="3.299101"
                                 z3="0.133344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.769654"
                                 y3="-1.101705"
                                 z3="-0.466837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H7ClN4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.55409999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClN4O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,11,13,10,9,12,8,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClONN2N2N2CC3C3C3CC3C3HHHHHHH/rB:;;;;;s3;s3s5;s4s8;s3s4;s2s7;s1s6s9;s5s6;s7;s7;s10;s11;s11;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5602626 0.3984733 0.3246032</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= 4247 LenP2D= 14676.</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= 1.99D-03 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= 146 147 147 147 147 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">-1024.25858824378</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.21728722089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041301022886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.38874196187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171454740981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.39185018969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003108227815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41110192593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019251736245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41244300261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001341076676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41256113859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118135982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259324440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032105806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259523921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001994817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259533523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259521847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259541649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259552573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259553445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259553523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259553532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.41259553532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1024.41259554</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.020692322091e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.099908063003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.209611891362e+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= 8.18D-15 1.59D-09 XBig12= 3.40D+02 1.29D+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= 8.18D-15 1.59D-09 XBig12= 1.41D+02 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.11D+00 2.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 1.96D-03 6.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 4.08D-07 8.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 2.40D-11 4.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 3.48D-15 8.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 303 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 113.73 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">161.352 0.201 122.825 -8.688 2.648 57.014</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.792 2.891 270.596 -24.262 6.385 89.086</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">PT728.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T22:31:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-100.70793 -18.79367 -14.08931 -14.03487 -14.02684 -14.02006 -10.01641 -10.00092 -9.98664 -9.98645 -9.98244 -9.97579 -9.96666 -9.18674 -7.01266 -6.99937 -6.99775 -0.97976 -0.95974 -0.92672 -0.86520 -0.83734 -0.77666 -0.72896 -0.71333 -0.62506 -0.62354 -0.61520 -0.54731 -0.52525 -0.50029 -0.48182 -0.46871 -0.44782 -0.42988 -0.42240 -0.41683 -0.40485 -0.38922 -0.37870 -0.36076 -0.33654 -0.31142 -0.28153 -0.27859 -0.27043 -0.26557 -0.25317 -0.24571 -0.23736 -0.22350</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.09625 -0.06519 -0.02959 -0.01668 0.00873 0.05575 0.07142 0.07839 0.08523 0.09140 0.11028 0.12175 0.13534 0.14027 0.15015 0.16365 0.17313 0.18242 0.21114 0.21476 0.22246 0.23950 0.24296 0.24728 0.26169 0.26290 0.27533 0.28320 0.30070 0.30831 0.31309 0.31806 0.33724 0.34975 0.36595 0.37634 0.38687 0.39470 0.40605 0.42373 0.44405 0.46617 0.48061 0.50403 0.53139 0.55159 0.55482 0.57291 0.58917 0.60503 0.61438 0.63878 0.64266 0.66018 0.68320 0.68889 0.71419 0.71722 0.72237 0.75841 0.79694 0.81060 0.81984 0.83213 0.86424 0.89468 0.91825 0.92995 0.94223 0.95337 1.01032 1.04312 1.06490 1.09684 1.12965 1.14241 1.18131 1.22636 1.23515 1.34031 1.40070 1.42690 1.47317 1.60151 5.87401 5.89768 5.90891 8.82963 22.31934 22.43106 22.45305 22.47478 22.52919 22.56967 22.66909 31.44221 31.48768 31.50078 31.53368 41.43677 217.73338</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 O N N N N C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.021749 -0.440035 -0.169231 -0.035166 -0.022864 0.059359 -0.382393 0.138196 0.144403 -0.183006 -0.325852 -0.308616 -0.355463 0.238523 0.259042 0.300961 0.214362 0.243425 0.255242 0.347363</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 O N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.021749 -0.092672 -0.169231 -0.035166 -0.022864 0.059359 0.115172 0.138196 0.144403 0.117956 0.131936 -0.308616 -0.100221</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.70927084e+00 9.50422650e-01 -5.58515485e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61352375e+02 2.01150074e-01 1.22824839e+02 -8.68768516e+00 2.64767224e+00 5.70137868e+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">-7.4122 -5.0123 -0.0019 0.0012 0.0020 9.9337 26.5820 69.6417 109.9625</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">26.4694 69.6147 109.9605 154.5798 180.7287 217.1000 228.4535 264.3331 298.2453 345.8772 375.6756 443.5208 535.0713 548.2216 567.4855 626.0418 644.1383 646.9127 685.1754 792.0892 802.4475 851.0061 865.6029 891.0650 914.4519 955.4488 995.4211 1046.3422 1092.8113 1108.9044 1163.0926 1183.0427 1196.8574 1251.8271 1286.0038 1304.8293 1317.1961 1330.5267 1364.7998 1375.2700 1380.6628 1398.9257 1445.5742 1456.7184 1471.5027 1505.9421 1564.0304 2985.5711 2995.2800 3062.2913 3100.5081 3187.1569 3249.6023 3568.7333</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">5.3254 5.2626 5.7583 4.5615 6.6695 6.5273 4.8984 3.6418 1.3595 2.2630 15.4481 4.0618 3.9704 7.7100 3.8813 7.0352 5.3183 6.1118 5.0810 8.7198 11.3428 3.0429 1.4257 6.0532 1.4313 2.0482 2.3987 2.1587 3.7330 4.7054 3.2016 1.5786 1.8990 1.8107 5.0803 4.5689 2.0754 1.2701 3.8066 1.2669 1.4149 1.9096 2.8055 1.0795 1.2959 9.2754 10.4011 1.0658 1.0641 1.1003 1.0988 1.0929 1.0996 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0022 0.0150 0.0410 0.0642 0.1284 0.1813 0.1506 0.1499 0.0712 0.1595 1.2846 0.4708 0.6697 1.3653 0.7364 1.6246 1.3001 1.5070 1.4054 3.2233 4.3033 1.2984 0.6294 2.8317 0.7052 1.1017 1.4004 1.3925 2.6267 3.4090 2.5518 1.3017 1.6027 1.6718 4.9502 4.5832 2.1216 1.3247 4.1775 1.4118 1.5891 2.2018 3.4542 1.3496 1.6533 12.3937 14.9906 5.5972 5.6247 6.0792 6.2235 6.5410 6.8413 8.0034</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">1.3541 4.8376 6.7394 2.7253 1.9941 0.3385 8.1023 17.9310 158.0406 16.9694 8.5668 17.7806 1.2979 20.4486 1.8222 3.6428 18.1605 9.1160 7.6985 3.0761 34.6243 12.9388 17.3292 73.5511 13.0390 32.5959 93.1009 12.2027 13.1530 3.1959 24.1699 29.2099 78.3255 40.9274 64.7925 83.8024 27.4026 14.3288 9.4485 10.4822 8.9006 57.9445 69.8046 4.3136 35.1406 129.5097 77.6580 32.8410 62.3622 4.5171 21.2155 9.6907 7.1252 9.4892</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">17 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <property>
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</module>
