<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221406</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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="6.51898"
                        y3="-1.53182"
                        z3="0.23304"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.96022"
                        y3="2.1757"
                        z3="-0.53516"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.80299"
                        y3="-1.02171"
                        z3="0.4954"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.17752"
                        y3="-2.40697"
                        z3="0.83605"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.04046"
                        y3="0.12788"
                        z3="0.00038"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.61839"
                        y3="-1.30778"
                        z3="0.53979"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34509"
                        y3="0.46753"
                        z3="-0.0549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.45645"
                        y3="0.34095"
                        z3="-0.13032"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.27359"
                        y3="-0.54315"
                        z3="0.26042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.12074"
                        y3="1.00669"
                        z3="-0.25619"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.63816"
                        y3="-0.23984"
                        z3="0.20818"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79906"
                        y3="1.75524"
                        z3="-0.41273"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.10329"
                        y3="1.03077"
                        z3="-0.14485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.16577"
                        y3="2.02301"
                        z3="-0.45408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36434"
                        y3="0.83319"
                        z3="0.81844"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.80999"
                        y3="-0.71818"
                        z3="-0.9780"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6286"
                        y3="0.25127"
                        z3="0.93747"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0737"
                        y3="-1.3027"
                        z3="-0.86963"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.96244"
                        y3="-0.80978"
                        z3="0.09092"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.25321"
                        y3="-0.83602"
                        z3="0.27572"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.95648"
                        y3="-1.55123"
                        z3="0.54334"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.07627"
                        y3="2.54647"
                        z3="-0.65736"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.17713"
                        y3="1.23719"
                        z3="-0.17614"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.51081"
                        y3="3.02174"
                        z3="-0.73166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.08612"
                        y3="1.67463"
                        z3="1.45785"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.10781"
                        y3="-1.08088"
                        z3="-1.73086"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.34419"
                        y3="0.62208"
                        z3="1.67296"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.36439"
                        y3="-2.12539"
                        z3="-1.52444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C13H9ClN2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.60369999999983</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/C13H9ClN2O3/c14-10-6-4-9(5-7-10)13(17)15-11-2-1-3-12(8-11)16(18)19/h1-8,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,17,18,9,8,19,7,11,10,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s5s8;s6s9;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s5;s9;s12;s13;s14;s15;s16;s17;s18;/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-23185.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=000221406.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">000221406</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 11 12 12 13 13 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">19 10 6 6 7 10 20 11 9 12 10 15 16 11 21 13 14 22 14 23 24 17 25 18 26 19 27 19 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7217 1.2125 1.2195 1.2208 1.4277 1.416 1.0248 1.487 1.4082 1.4115 1.4977 1.4024 1.4019 1.3988 1.094 1.3984 1.3933 1.0992 1.3997 1.0939 1.0925 1.3968 1.0928 1.3966 1.0915 1.3978 1.0911 1.3984 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 7 10 3 3 4 5 5 9 10 10 15 7 7 11 2 2 5 6 6 9 7 7 14 11 11 14 12 12 13 8 8 17 8 8 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 20 20 4 11 11 9 12 12 15 16 16 11 21 21 5 8 8 9 13 13 14 22 22 14 23 23 13 24 24 17 25 25 18 26 26 19 27 27 19 28 28 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">125.8545 115.8274 118.2978 124.8107 117.6288 117.5605 117.4187 122.6156 119.9653 118.5673 120.658 120.7299 118.6341 121.8791 119.4868 122.6185 124.4692 112.909 118.6187 119.3139 122.0674 119.8896 120.1071 120.0032 118.4972 120.343 121.1597 120.9463 119.5395 119.5142 119.8258 120.0841 120.0886 119.834 120.389 119.7726 118.7366 120.6273 120.6349 118.7414 120.6755 120.5826 118.9639 118.9105 122.1256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 10 20 20 7 7 20 20 3 3 4 4 5 5 12 12 5 5 9 9 15 15 16 16 10 10 16 16 10 10 15 15 7 7 21 21 6 6 9 9 7 7 22 22 11 11 23 23 8 8 25 25 8 8 26 26 15 15 27 27 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">9 12 9 12 2 8 2 8 9 13 9 13 11 21 11 21 14 22 14 22 2 5 2 5 17 25 17 25 18 26 18 26 6 13 6 13 14 23 14 23 13 24 13 24 12 24 12 24 19 27 19 27 19 28 19 28 1 18 1 18 1 17 1 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-178.7635 1.4658 -0.442 179.7873 1.2723 -179.3545 -177.0118 2.3613 179.6181 -0.3882 -0.4091 179.5846 -179.7007 0.3276 0.0764 -179.8954 179.7156 -0.3573 -0.0494 179.8777 59.4816 -119.878 -118.103 62.5375 -178.5715 0.9753 -0.9888 178.5581 178.2713 -0.9709 0.7393 -178.5029 179.9343 -0.0592 -0.0932 179.9133 -179.98 0.0387 0.0135 -179.9678 0.0028 179.9926 -179.9244 0.0654 0.0153 -179.9745 179.9965 0.0067 0.548 -179.8358 -178.9989 0.6173 -0.0587 -179.7952 179.1882 -0.5483 -179.9752 0.133 0.4087 -179.4831 179.7291 -0.379 -0.5341 179.3577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 48011 LenC2= 7666 LenP2D= 25014.</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= 216 RedAO= T EigKep= 5.35D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 148</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="78">0.00388 0.00540 0.01327 0.01360 0.01460 0.01643 0.01715 0.01785 0.01964 0.02035 0.02048 0.02071 0.02091 0.02101 0.02101 0.02102 0.02111 0.02117 0.02119 0.02123 0.02128 0.02142 0.02221 0.04757 0.09694 0.14893 0.15444 0.15850 0.15999 0.16000 0.16005 0.16005 0.16011 0.16032 0.21117 0.21659 0.22003 0.22272 0.23128 0.23249 0.23685 0.24043 0.24565 0.24987 0.25000 0.25001 0.25363 0.28146 0.29038 0.32820 0.33410 0.33848 0.34357 0.34417 0.34504 0.34523 0.34679 0.34696 0.34803 0.36592 0.40826 0.41383 0.41841 0.41956 0.42768 0.43744 0.44177 0.45214 0.45706 0.45837 0.45962 0.46368 0.46546 0.48026 0.53780 0.75327 0.95327 0.97803</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30771384D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00181393 0.00000190 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000292 0.00000269 0.00000269</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">3.43562 2.39734 2.43724 2.44220 2.68265 2.64705 1.93153 2.80573 2.67820 2.69277 2.84537 2.68163 2.68463 2.65927 2.06981 2.66690 2.66690 2.06191 2.66391 2.06425 2.06852 2.66186 2.06806 2.66670 2.07248 2.66406 2.06612 2.66271 2.06623 2.23782 2.01107 2.03310 2.16402 2.05971 2.05946 2.04385 2.15301 2.08632 2.04105 2.16380 2.07791 2.07795 2.13279 2.07244 2.14767 2.12212 2.01330 2.06289 2.08093 2.13937 2.08803 2.07834 2.11680 2.05147 2.09239 2.13932 2.12322 2.07468 2.08528 2.11037 2.06499 2.10780 2.10653 2.11873 2.05687 2.07122 2.10977 2.10220 2.07260 2.10879 2.10173 2.07926 2.07640 2.12747 -3.12668 0.01733 -0.03990 3.10411 0.06481 -3.09203 -3.02139 0.10495 3.13962 -0.00351 -0.00224 3.13781 -3.13743 0.00300 0.00184 -3.14091 3.13518 -0.01254 -0.00394 3.13152 0.34638 -2.78021 -2.76338 0.39322 -3.13452 0.00000 -0.02312 3.11140 3.12813 0.03683 0.01900 -3.07230 3.14112 0.00112 0.00064 -3.13935 3.14130 0.00072 -0.00191 3.14070 0.00319 -3.14035 -3.13214 0.00750 -0.00028 -3.13992 3.14027 0.00063 0.00891 -3.13426 -3.12544 0.01458 -0.00086 -3.13023 3.09218 -0.03719 3.14076 0.00996 0.00074 -3.13007 3.13843 -0.01393 -0.01533 3.11549</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00011 0.00019 0.00024 0.00021 -0.00006 -0.00014 -0.00002 0.00038 0.00011 -0.00001 0.00001 -0.00004 -0.00007 -0.00021 -0.00001 -0.00008 0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00012 0.00000 0.00000 0.00002 0.00007 0.00002 -0.00005 0.00002 0.00009 -0.00002 -0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00007 -0.00004 -0.00007 0.00002 0.00005 0.00015 -0.00017 0.00002 -0.00010 -0.00009 0.00020 0.00000 0.00001 0.00000 -0.00012 0.00007 0.00005 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00013 -0.00014 0.00006 -0.00005 -0.00002 0.00005 -0.00004 -0.00002 0.00007 0.00005 -0.00012 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00021 0.00007 0.00008 0.00008 -0.00009 -0.00017 -0.00007 0.00091 0.00004 0.00001 0.00063 0.00024 -0.00007 -0.00032 0.00013 -0.00009 0.00018 -0.00004 -0.00003 0.00003 0.00002 -0.00025 0.00007 -0.00019 0.00000 0.00016 0.00017 0.00001 0.00016 0.00040 0.00004 -0.00034 0.00010 -0.00012 0.00002 -0.00020 0.00022 -0.00002 0.00036 -0.00017 -0.00022 -0.00014 -0.00002 0.00017 0.00012 0.00017 -0.00025 -0.00028 -0.00015 0.00043 -0.00005 0.00006 -0.00001 -0.00033 0.00029 0.00004 0.00011 0.00001 -0.00012 0.00004 0.00026 -0.00030 0.00008 0.00048 -0.00053 0.00023 -0.00019 -0.00004 0.00026 -0.00017 -0.00009 0.00026 0.00014 -0.00041 -0.00026 -0.00069 0.00170 0.00127 0.00051 -0.00062 -0.00149 -0.00262 0.00001 -0.00004 0.00047 0.00042 -0.00053 -0.00044 -0.00011 -0.00002 0.00063 0.00117 0.00018 0.00072 -0.00005 0.00106 0.00126 0.00237 0.00057 0.00125 -0.00067 0.00000 -0.00087 -0.00153 0.00046 -0.00020 -0.00002 0.00003 -0.00011 -0.00006 0.00003 -0.00003 -0.00002 -0.00008 -0.00018 0.00006 -0.00073 -0.00049 0.00009 -0.00015 0.00016 -0.00009 0.00064 0.00025 -0.00005 -0.00044 -0.00023 -0.00013 0.00043 0.00053 -0.00092 -0.00041 -0.00053 -0.00002 0.00071 0.00021 0.00062 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00030 0.00020 0.00022 0.00019 -0.00018 -0.00037 0.00001 0.00073 0.00030 -0.00008 -0.00045 -0.00026 -0.00015 -0.00033 -0.00015 -0.00014 0.00000 -0.00001 0.00008 -0.00013 0.00003 -0.00013 -0.00005 0.00017 0.00008 0.00008 -0.00005 -0.00010 -0.00005 -0.00011 0.00002 0.00013 0.00003 -0.00002 -0.00001 0.00020 -0.00016 -0.00005 -0.00057 0.00067 -0.00008 -0.00030 0.00014 0.00016 0.00048 -0.00088 0.00040 -0.00026 -0.00032 0.00058 0.00007 -0.00003 -0.00004 -0.00039 0.00020 0.00018 0.00008 -0.00019 0.00010 0.00010 -0.00008 -0.00002 0.00001 0.00072 -0.00075 0.00017 -0.00014 -0.00004 0.00014 -0.00013 -0.00001 0.00015 0.00018 -0.00032 -0.00092 -0.00075 0.00003 0.00019 -0.00025 0.00015 -0.00120 -0.00080 0.00004 0.00020 -0.00041 -0.00024 0.00014 -0.00006 -0.00001 -0.00022 0.00014 -0.00022 0.00031 -0.00006 -0.00166 -0.00207 -0.00234 -0.00275 0.00078 -0.00034 0.00143 0.00032 -0.00053 -0.00018 -0.00121 -0.00086 -0.00026 -0.00043 -0.00006 -0.00023 0.00037 0.00024 0.00055 0.00042 -0.00018 -0.00058 0.00019 -0.00021 -0.00023 0.00016 -0.00010 0.00030 -0.00069 -0.00027 0.00045 0.00088 0.00026 0.00026 -0.00004 -0.00004 0.00064 -0.00030 0.00022 -0.00072 -0.00043 0.00051 -0.00043 0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00052 0.00027 0.00030 0.00027 -0.00027 -0.00053 -0.00006 0.00164 0.00034 -0.00006 0.00018 -0.00002 -0.00022 -0.00064 -0.00002 -0.00023 0.00018 -0.00005 0.00004 -0.00009 0.00005 -0.00037 0.00002 -0.00001 0.00009 0.00024 0.00011 -0.00008 0.00011 0.00028 0.00005 -0.00021 0.00014 -0.00014 0.00001 0.00001 0.00006 -0.00007 -0.00021 0.00049 -0.00030 -0.00044 0.00011 0.00033 0.00059 -0.00073 0.00013 -0.00054 -0.00047 0.00101 0.00002 0.00003 -0.00005 -0.00071 0.00049 0.00022 0.00020 -0.00018 -0.00002 0.00014 0.00018 -0.00033 0.00010 0.00120 -0.00128 0.00040 -0.00033 -0.00008 0.00040 -0.00030 -0.00011 0.00041 0.00032 -0.00073 -0.00118 -0.00145 0.00173 0.00146 0.00026 -0.00048 -0.00269 -0.00342 0.00005 0.00017 0.00006 0.00018 -0.00038 -0.00050 -0.00012 -0.00024 0.00077 0.00095 0.00049 0.00067 -0.00172 -0.00101 -0.00108 -0.00037 0.00135 0.00091 0.00076 0.00032 -0.00140 -0.00171 -0.00075 -0.00106 -0.00028 -0.00040 -0.00016 -0.00028 0.00040 0.00021 0.00052 0.00033 -0.00036 -0.00051 -0.00054 -0.00070 -0.00014 0.00002 0.00006 0.00021 -0.00005 -0.00001 0.00040 0.00043 0.00003 0.00012 0.00040 0.00049 -0.00028 -0.00071 -0.00031 -0.00074 0.00029 0.00072 0.00019 0.00062</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">3.43511 2.39762 2.43753 2.44246 2.68238 2.64652 1.93148 2.80737 2.67854 2.69271 2.84555 2.68161 2.68441 2.65863 2.06979 2.66667 2.66708 2.06186 2.66396 2.06416 2.06856 2.66149 2.06808 2.66669 2.07256 2.66430 2.06624 2.66262 2.06634 2.23810 2.01112 2.03289 2.16416 2.05956 2.05946 2.04385 2.15307 2.08626 2.04084 2.16429 2.07761 2.07751 2.13290 2.07277 2.14826 2.12139 2.01342 2.06235 2.08046 2.14037 2.08805 2.07837 2.11675 2.05076 2.09288 2.13954 2.12342 2.07451 2.08526 2.11051 2.06517 2.10747 2.10663 2.11993 2.05559 2.07162 2.10944 2.10212 2.07300 2.10849 2.10162 2.07967 2.07672 2.12675 -3.12786 0.01588 -0.03817 3.10557 0.06507 -3.09251 -3.02407 0.10153 3.13967 -0.00335 -0.00218 3.13798 -3.13781 0.00250 0.00172 -3.14115 3.13594 -0.01159 -0.00346 3.13219 0.34466 -2.78121 -2.76447 0.39285 -3.13317 0.00091 -0.02236 3.11172 3.12673 0.03512 0.01824 -3.07336 3.14084 0.00073 0.00048 -3.13963 -3.14149 0.00093 -0.00139 3.14103 0.00283 -3.14087 -3.13269 0.00680 -0.00042 -3.13990 3.14032 0.00085 0.00886 -3.13428 -3.12504 0.01501 -0.00083 -3.13011 3.09258 -0.03671 3.14049 0.00925 0.00043 -3.13081 3.13871 -0.01322 -0.01514 3.11612</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">0.000382 0.000070 0.008489 0.001814</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">-1.570040e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 11 12 12 13 13 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">19 10 6 6 7 10 20 11 9 12 10 15 16 11 21 13 14 22 14 23 24 17 25 18 26 19 27 19 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8181 1.2686 1.2897 1.2924 1.4196 1.4008 1.0221 1.4847 1.4172 1.425 1.5057 1.4191 1.4206 1.4072 1.0953 1.4113 1.4113 1.0911 1.4097 1.0924 1.0946 1.4086 1.0944 1.4112 1.0967 1.4098 1.0933 1.409 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">7 7 10 3 3 4 5 5 9 10 10 15 7 7 11 2 2 5 6 6 9 7 7 14 11 11 14 12 12 13 8 8 17 8 8 18 15 15 19 16 16 19 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 20 20 4 11 11 9 12 12 15 16 16 11 21 21 5 8 8 9 13 13 14 22 22 14 23 23 13 24 24 17 25 25 18 26 26 19 27 27 19 28 28 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">128.2176 115.2259 116.4881 123.9895 118.0124 117.9981 117.1038 123.3585 119.5375 116.9436 123.9766 119.0553 119.0579 122.1998 118.7423 123.0524 121.5884 115.3533 118.1949 119.2283 122.5767 119.635 119.0801 121.2839 117.5406 119.8852 122.5741 121.6518 118.8706 119.4776 120.9154 118.3153 120.768 120.6954 121.3943 117.8502 118.6723 120.8807 120.4469 118.7512 120.8249 120.4202 119.1328 118.9691 121.8952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 10 20 20 7 7 20 20 3 3 4 4 5 5 12 12 5 5 9 9 15 15 16 16 10 10 16 16 10 10 15 15 7 7 21 21 6 6 9 9 7 7 22 22 11 11 23 23 8 8 25 25 8 8 26 26 15 15 27 27 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">9 12 9 12 2 8 2 8 9 13 9 13 11 21 11 21 14 22 14 22 2 5 2 5 17 25 17 25 18 26 18 26 6 13 6 13 14 23 14 23 13 24 13 24 12 24 12 24 19 27 19 27 19 28 19 28 1 18 1 18 1 17 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-179.1458 0.9927 -2.2858 177.8526 3.7135 -177.1605 -173.1127 6.0133 179.8872 -0.2013 -0.1285 179.783 -179.7616 0.172 0.1055 -179.9609 179.6324 -0.7185 -0.2259 179.4231 19.846 -159.294 -158.3302 22.5298 -179.5947 0.0 -1.3249 178.2698 179.2285 2.1103 1.0884 -176.0298 179.9728 0.0644 0.0369 -179.8714 -180.017 0.0411 -0.1096 179.9486 0.1825 -179.9289 -179.4586 0.4299 -0.016 -179.9039 179.9241 0.0362 0.5103 -179.5799 -179.0745 0.8353 -0.0492 -179.349 177.1688 -2.1311 179.9526 0.5704 0.0423 -179.3398 179.8186 -0.7983 -0.8786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.518978"
                                 y3="-1.531818"
                                 z3="0.233037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.960221"
                                 y3="2.175699"
                                 z3="-0.53516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.802989"
                                 y3="-1.02171"
                                 z3="0.4954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.177517"
                                 y3="-2.40697"
                                 z3="0.836048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.040464"
                                 y3="0.127879"
                                 z3="0.000379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.618392"
                                 y3="-1.307783"
                                 z3="0.53979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.345094"
                                 y3="0.467534"
                                 z3="-0.054904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.456453"
                                 y3="0.340947"
                                 z3="-0.130319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.273594"
                                 y3="-0.543148"
                                 z3="0.26042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.120743"
                                 y3="1.006695"
                                 z3="-0.256193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.638164"
                                 y3="-0.239839"
                                 z3="0.208181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.799057"
                                 y3="1.75524"
                                 z3="-0.412731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.103291"
                                 y3="1.030774"
                                 z3="-0.144852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.165766"
                                 y3="2.023007"
                                 z3="-0.454081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.364344"
                                 y3="0.833189"
                                 z3="0.818438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.809993"
                                 y3="-0.718182"
                                 z3="-0.977997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.628599"
                                 y3="0.251268"
                                 z3="0.937469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.073702"
                                 y3="-1.302699"
                                 z3="-0.869634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.962444"
                                 y3="-0.809777"
                                 z3="0.09092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.253208"
                                 y3="-0.836018"
                                 z3="0.275716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.956476"
                                 y3="-1.551231"
                                 z3="0.543337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.076273"
                                 y3="2.546467"
                                 z3="-0.657364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.177126"
                                 y3="1.237185"
                                 z3="-0.17614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.51081"
                                 y3="3.021739"
                                 z3="-0.731663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.086116"
                                 y3="1.674631"
                                 z3="1.457849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.10781"
                                 y3="-1.080875"
                                 z3="-1.730861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.344188"
                                 y3="0.622078"
                                 z3="1.672957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.364388"
                                 y3="-2.125386"
                                 z3="-1.524443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.60369999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClN2O3/c14-10-6-4-9(5-7-10)13(17)15-11-2-1-3-12(8-11)16(18)19/h1-8,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,17,18,9,8,19,7,11,10,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s5s8;s6s9;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s5;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </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="x:label"
                            size="216">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">0.74382 1.22404 0.97437 1.00993 1.08839 0.92510 1.78661 1.79943 1.80292 0.22807 0.22736 0.22714 0.72443 0.88389 0.92761 0.59385 0.87607 0.95033 1.13243 0.85924 0.97132 0.84310 1.32515 1.07224 1.02025 0.41901 0.19890 0.35520 1.13260 0.85893 0.98274 0.90653 0.95112 1.33063 1.06722 0.18013 0.41171 0.35755 1.13259 0.85894 0.98174 0.90591 1.31810 0.98778 1.04507 0.39900 0.21174 0.34602 1.15918 0.83107 0.82369 0.76374 0.96108 0.99978 1.14769 0.12401 0.21216 0.46571 1.15950 0.83051 0.90124 0.56386 0.99596 1.00197 0.98335 0.10977 0.14145 0.28247 1.17438 0.81406 0.76680 0.29501 0.82196 0.94163 0.81615 -0.11704 -0.22339 0.16478 1.17429 0.81388 0.75292 0.43093 0.89684 0.86856 0.86865 -0.05143 -0.01194 -0.02119 1.17428 0.81403 0.74485 0.59400 0.91462 0.93842 0.79785 0.20515 0.19045 0.22986 1.17446 0.81391 0.79034 0.26381 0.90352 0.86263 0.75548 0.09440 0.06910 0.16848 1.17437 0.81393 0.77029 0.34134 0.87904 0.86247 0.84552 -0.17483 -0.10586 0.19847 1.17435 0.81404 0.75474 0.56179 0.95318 0.91632 0.76082 0.05649 0.13639 0.21524 1.17434 0.81407 0.75340 0.55329 0.96930 0.89453 0.76810 0.17096 0.09051 0.20685 1.17438 0.81407 0.75543 0.53954 0.92456 0.93362 0.76339 -0.06681 0.11556 0.22745 1.17438 0.81399 0.75527 0.54942 0.89402 0.87048 0.85570 0.05888 0.20765 0.18637 1.17436 0.81402 0.75329 0.53909 0.91385 0.84965 0.86372 0.15710 0.12501 0.19015 1.17436 0.81406 0.75397 0.50511 0.91739 0.85020 0.86213 0.10873 0.06079 0.15332 1.17435 0.81406 0.75349 0.50220 0.89700 0.87555 0.85718 0.00166 0.19760 0.12891 1.17439 0.81398 0.75776 0.59789 0.81127 0.88013 0.90379 -0.01791 0.10339 0.11793 0.49221 0.18005 0.50678 0.21182 0.49994 0.18287 0.50700 0.20802 0.51495 0.24215 0.51342 0.22384 0.51572 0.22192 0.51231 0.22428 0.51253 0.22450</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9791 0.6862 -0.2722</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0692</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.5070 -120.1531 -113.3191</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.1944 7.6701 6.7959</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.1806 4.1733 11.0073 -16.1944 7.6701 6.7959</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.1851 40.7298 -11.6080 -38.8289 106.5689 -19.5883 -32.5517 6.8151 -14.2592 14.3377</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11803.2334 -1300.3361 -331.3697 -6.1036 282.8379 144.1553 99.4492 46.5296 89.0136 -2048.1409 -1777.0372 -261.3367 140.4224 61.0790 99.9351</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="6.698473"
                                 y3="-1.542876"
                                 z3="0.05917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.02091"
                                 y3="2.271491"
                                 z3="-0.004063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.906408"
                                 y3="-1.102339"
                                 z3="0.025765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.176433"
                                 y3="-2.580344"
                                 z3="0.166742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.005763"
                                 y3="0.155363"
                                 z3="0.03348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.647884"
                                 y3="-1.381055"
                                 z3="0.068668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.369301"
                                 y3="0.504925"
                                 z3="-0.014045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.456917"
                                 y3="0.318157"
                                 z3="0.003774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.307639"
                                 y3="-0.555271"
                                 z3="0.049846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.117816"
                                 y3="1.006606"
                                 z3="0.004269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.68174"
                                 y3="-0.255713"
                                 z3="0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.833044"
                                 y3="1.847826"
                                 z3="-0.123811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.168159"
                                 y3="1.064326"
                                 z3="-0.111154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.219742"
                                 y3="2.10546"
                                 z3="-0.17237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.574471"
                                 y3="1.085319"
                                 z3="0.4236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.660733"
                                 y3="-1.021507"
                                 z3="-0.42283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.867563"
                                 y3="0.527212"
                                 z3="0.447476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.950716"
                                 y3="-1.593457"
                                 z3="-0.409317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.034715"
                                 y3="-0.810329"
                                 z3="0.034602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.197996"
                                 y3="-0.84203"
                                 z3="0.147457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.999674"
                                 y3="-1.602911"
                                 z3="0.135172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.104338"
                                 y3="2.658997"
                                 z3="-0.162877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.244631"
                                 y3="1.246574"
                                 z3="-0.14625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.562115"
                                 y3="3.141624"
                                 z3="-0.257929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.407764"
                                 y3="2.124823"
                                 z3="0.722401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.835539"
                                 y3="-1.627855"
                                 z3="-0.81547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.727191"
                                 y3="1.116717"
                                 z3="0.777519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.111643"
                                 y3="-2.620836"
                                 z3="-0.747136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.60369999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClN2O3/c14-10-6-4-9(5-7-10)13(17)15-11-2-1-3-12(8-11)16(18)19/h1-8,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,17,18,9,8,19,7,11,10,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s5s8;s6s9;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s5;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.840183 0.000000 12.612621 7.705281 0.000000 10.924810 7.112091 2.279734 0.000000 6.904857 2.347324 6.044471 4.999261 0.000000 11.347515 6.744006 1.289730 1.292354 4.900842 0.000000 8.323931 2.972198 4.813546 4.175111 1.419596 3.783236 0.000000 4.632203 2.424395 8.483130 7.240801 2.456734 7.305459 3.830815 0.000000 9.060106 4.367234 3.640192 2.758074 2.420144 2.481737 1.417242 4.844172 0.000000 6.135682 1.268619 7.334019 6.397005 1.400760 6.240863 2.537276 1.505707 3.765007 0.000000 10.459876 5.338699 2.380449 2.382463 3.710488 1.484729 2.434372 6.165424 1.407225 4.962782 0.000000 9.182436 2.887713 5.031713 5.018424 2.504073 4.287896 1.424953 4.556307 2.455661 3.071096 2.803232 0.000000 11.176324 5.328711 2.781131 3.655258 4.274197 2.498472 2.855866 6.667954 2.471953 5.287551 1.411264 2.463087 0.000000 10.570476 4.247237 4.188962 4.794477 3.774802 3.775378 2.451716 5.953985 2.821489 4.478068 2.412179 1.411263 1.409682 0.000000 4.098732 2.847906 9.738130 8.577853 3.708462 8.591630 4.996926 1.419055 6.118043 2.493428 7.391186 5.488378 7.761103 6.896173 0.000000 4.099695 3.702461 8.579258 7.037357 2.939746 7.333944 4.328772 1.420645 5.012536 2.583843 6.402574 5.340086 7.147140 6.664881 2.447463 0.000000 2.790748 4.247721 10.904665 9.567109 4.893543 9.712297 6.253956 2.460039 7.267284 3.806160 8.596684 6.853359 9.068894 8.263146 1.408596 2.833031 0.000000 2.787868 4.866808 9.878937 8.207091 4.337868 8.614495 5.732541 2.460965 6.360478 3.867390 7.759655 6.736158 8.548032 8.071778 2.830398 1.411158 2.464131 0.000000 1.818054 5.060606 10.945022 9.380599 5.120832 9.699465 6.537864 2.814155 7.346799 4.317900 8.734147 7.365935 9.393001 8.756753 2.424275 2.426856 1.409758 1.409045 0.000000 6.538745 3.223997 6.111163 4.707200 1.022124 4.876404 2.072870 2.543502 2.523880 2.069789 3.926525 3.381425 4.771204 4.524480 3.897629 2.534267 4.875417 3.867499 4.838139 0.000000 8.698686 4.914703 3.940192 2.386346 2.669016 2.658319 2.205133 4.854789 1.095297 4.067611 2.159240 3.464452 3.446326 3.916014 6.195229 4.729565 7.196798 5.975258 7.079613 2.325692 0.000000 8.865038 2.166117 6.102713 6.082525 2.745735 5.378881 2.175404 4.264955 3.438707 2.774222 3.894273 1.091117 3.454367 2.186648 4.971083 5.271570 6.370294 6.610422 7.054303 3.748276 4.365126 0.000000 12.266253 6.350408 2.446411 3.985513 5.365602 2.703096 3.947874 7.758757 3.451234 6.368750 2.172821 3.464237 1.092354 2.199669 8.838965 8.228941 10.155120 9.627533 10.484680 5.837013 4.327645 4.374614 0.000000 11.283827 4.671798 4.856687 5.770498 4.661805 4.662637 3.438036 6.653511 3.916052 5.150612 3.409282 2.163697 2.168870 1.094612 7.458132 7.488837 8.853938 8.881810 9.466202 5.492929 5.010625 2.506518 2.536641 0.000000 4.971987 2.499267 9.881988 8.942449 3.990865 8.809769 5.097723 2.164389 6.348313 2.647638 7.513227 5.315908 7.695069 6.687663 1.094368 3.430598 2.181503 3.924435 3.425660 4.408559 6.594030 4.629052 8.740128 7.111550 0.000000 4.941695 4.065329 7.805228 6.165693 2.692334 6.548083 3.932179 2.200962 4.366364 2.850874 5.743659 5.100711 6.617272 6.317205 3.452606 1.096708 3.928424 2.154094 3.409648 2.055796 3.951354 5.238879 7.670659 7.224503 4.349659 0.000000 2.921104 4.908508 11.867180 10.588818 5.849149 10.695024 7.166663 3.454139 8.239148 4.675081 9.540161 7.648796 9.935313 9.051382 2.181846 3.926323 1.093346 3.451013 2.178292 5.899633 8.216656 7.066312 11.011408 9.563661 2.529636 5.021479 0.000000 2.916130 5.834351 10.161917 8.338406 5.017460 8.884364 6.352051 3.455382 6.790356 4.762977 8.178644 7.463028 9.085154 8.741707 3.923616 2.183614 3.450901 1.093402 2.177410 4.391023 6.258022 7.444761 10.141884 9.608946 5.017596 2.484217 4.347859 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9149092 0.1114621 0.0998442</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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9316 NPrTT= 48011 LenC2= 7640 LenP2D= 24827.</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= 216 RedAO= T EigKep= 5.83D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28.</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">-1294.35331292149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1293.70472439618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.648588525306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1292.12710361094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.577620785242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.58670699712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.459603386181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.75362626184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166919264723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.74149122970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012135032145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.75020791948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008716689783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.79991294524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049705025754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80103049822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001117552986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80111776011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087261886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80113203884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014278732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115356709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021528247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115274724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000819848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115386541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001118170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115390259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115399202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115401115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115401229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115401235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80115401236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1294.80115401</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.290810937324e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.752864450021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.811489513494e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</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=  23436 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">1.17205704e+00 2.69972116e-01 -1.07105588e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041962620 -0.019419803 0.003746841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002607317 0.072633013 -0.014845291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.092176478 0.024623991 -0.004145623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037008935 -0.085484336 0.023003822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004526397 0.002258526 -0.002319594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046860848 0.051166467 -0.015871342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013826026 -0.006057028 0.000699819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009395869 0.005305781 0.000457882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001085777 -0.005813206 0.001699520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002634156 -0.071032648 0.016142674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005066996 0.002832397 -0.000799451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011852539 0.014850858 -0.004755578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014797603 0.004340473 -0.000844331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007468087 0.004495787 -0.001063983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356574 0.007621735 0.004334394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006107769 -0.004617765 -0.003724683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002312214 0.005305374 0.006059800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000711208 -0.005600536 -0.005535291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021003185 0.008725757 -0.002487229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002570993 0.002541817 -0.000475954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000383541 -0.000864621 0.000185207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003464491 -0.005928213 0.001860551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320794 -0.001754020 0.000495000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063801 0.001221866 -0.000380558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000593962 0.001031645 0.000378061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001707512 -0.000909710 -0.001988987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001669406 -0.000118194 0.001158460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001325237 -0.001355406 -0.000984136</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092176478</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021381233</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">-1294.82725845269</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82760657084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348118149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82759346788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013102964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82760931948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015851600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82761958492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010265444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82758676670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032818224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82761769393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030927225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762081186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003117937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762082482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762083156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762083205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762083217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762083216</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">-1294.82762083</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.289674008840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.713652499262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.792573976290e+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=279904980.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161166 IEndB=      161166 NGot=   939524096 MDV=   664728165</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728165 LenY=   664681068</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=  23436 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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="216">-100.723399 -18.807694 -18.807253 -18.765472 -14.218254 -14.073682 -10.036944 -9.994659 -9.992907 -9.985927 -9.954236 -9.953164 -9.949037 -9.948476 -9.945203 -9.942247 -9.941914 -9.940645 -9.936337 -9.202391 -7.028194 -7.014511 -7.013930 -1.116940 -0.980377 -0.961499 -0.895592 -0.835871 -0.821575 -0.788952 -0.748547 -0.725230 -0.717449 -0.699958 -0.654269 -0.622974 -0.593350 -0.586878 -0.569729 -0.533014 -0.527140 -0.507515 -0.475705 -0.474174 -0.465857 -0.457446 -0.453390 -0.445224 -0.428299 -0.423692 -0.417856 -0.415881 -0.410292 -0.386413 -0.377710 -0.363251 -0.359506 -0.355883 -0.348881 -0.343740 -0.314811 -0.300291 -0.287925 -0.275954 -0.266312 -0.266003 -0.264131 -0.248373 -0.245542 -0.233399 -0.229783 -0.145142 -0.107308 -0.076896 -0.066116 -0.052293 -0.033434 -0.012871 0.025011 0.046212 0.068075 0.078353 0.080660 0.099556 0.118981 0.123391 0.123941 0.127911 0.129948 0.135257 0.147981 0.153420 0.161989 0.174258 0.182658 0.188265 0.201387 0.211808 0.225385 0.233231 0.247415 0.250526 0.257821 0.265360 0.269267 0.279616 0.283539 0.298575 0.300573 0.303941 0.308430 0.313457 0.316896 0.320644 0.331107 0.333802 0.345715 0.350567 0.357423 0.365086 0.367040 0.374134 0.376116 0.377694 0.387054 0.388506 0.392591 0.396186 0.416466 0.428290 0.439612 0.449005 0.453291 0.470489 0.475434 0.487412 0.498104 0.502080 0.513374 0.530326 0.543484 0.557839 0.582135 0.584277 0.588759 0.602874 0.610723 0.615588 0.627392 0.644154 0.663604 0.667048 0.669828 0.677359 0.692848 0.721018 0.724848 0.742047 0.752221 0.788399 0.795679 0.817068 0.826098 0.832638 0.846628 0.884248 0.897979 0.913273 0.929335 0.934867 0.940278 0.967446 0.982273 1.012678 1.025950 1.034209 1.061535 1.072652 1.106975 1.144659 1.158939 1.184659 1.207609 1.274954 1.290710 1.330764 1.357882 1.398889 1.421392 1.448819 1.541690 1.694962 1.743691 5.855014 5.886786 5.889426 8.788119 22.218976 22.283457 22.453106 22.525763 22.530249 22.536014 22.545725 22.610852 22.629499 22.658867 22.662377 22.738172 22.743375 31.335869 31.478691 41.441412 41.536616 41.547745 217.689937</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">137.016875 29.116743 29.116862 29.117154 22.046810 22.044375 15.956913 15.956600 15.956808 15.954503 15.953654 15.954880 15.953022 15.954697 15.954577 15.954426 15.954361 15.955358 15.954289 21.398116 20.479022 20.497493 20.497799 2.498057 2.433129 2.819453 2.105367 1.837016 1.667209 2.250336 1.856621 1.755606 1.646919 1.971153 1.935184 1.817922 1.521800 1.539342 1.724891 1.684220 1.613159 1.765194 1.706743 1.566569 1.721071 1.790870 1.879249 1.545804 1.757043 1.613646 1.289449 1.246712 1.320122 2.125215 1.109704 1.533688 1.326386 1.782178 1.437625 1.483007 1.597197 1.742179 2.387902 2.393135 1.167289 1.318836 2.384129 1.860311 2.588847 2.363439 1.610744 2.448959 1.765939 1.390515 1.533656 1.817834 2.654676 2.022868 1.454469 2.579622 1.823812 1.885829 1.306140 2.341475 1.552695 1.518763 1.441772 1.870798 1.421651 1.747547 1.657290 1.579813 1.771610 1.651553 1.125398 1.925229 1.842428 1.694147 1.741579 1.716612 1.288090 1.439960 1.855925 1.884515 1.328469 1.429011 1.345954 1.775160 1.527321 1.693744 1.649133 1.690949 1.569808 1.709535 1.879598 1.887063 1.580365 1.543399 1.557443 1.964587 1.633779 1.943963 1.708360 2.393971 1.910326 1.627442 2.192110 2.161208 2.115259 2.266998 1.581057 1.778083 1.788406 2.355959 1.687855 2.505529 2.765812 2.107757 2.183780 2.652609 2.315879 2.220387 2.269741 3.351235 3.311849 2.208966 2.805035 2.155887 2.067483 2.371598 2.632802 2.855338 3.004510 2.481755 2.406185 2.630291 2.420189 2.412570 2.830841 2.491574 2.605417 2.477690 2.637213 2.798548 2.685025 2.681430 2.845064 2.727132 2.842428 2.950798 2.983033 2.793659 2.930560 3.065563 2.865170 2.938728 3.274161 3.122152 2.855325 2.975951 2.687683 2.618489 2.703655 2.698935 2.785609 2.934940 3.672192 3.777302 3.045254 3.327676 4.827898 5.096997 5.332717 16.518346 16.514151 16.580575 34.861016 57.410626 57.409107 57.408650 57.409178 57.406407 57.406901 57.402388 57.394302 57.390755 57.397835 57.396732 57.382625 57.382565 80.066763 80.071975 105.851741 105.844382 105.838412 561.921436</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.289674008840D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74384 1.22401 0.97470 1.01024 1.09027 0.92816 1.78514 1.79985 1.80242 0.22859 0.22746 0.22773 0.70015 0.88733 0.91481 0.61943 0.89821 0.97173 1.13251 0.85918 0.97235 0.86816 1.32447 1.03105 1.02236 0.44833 0.21563 0.38360 1.13277 0.85882 0.99208 0.93026 0.89957 1.34778 1.03745 0.19559 0.43744 0.36843 1.13276 0.85883 0.99096 0.92991 1.30183 0.94452 1.04031 0.41558 0.22337 0.37207 1.15913 0.83111 0.82134 0.76076 0.96613 0.99474 1.16201 0.12960 0.18475 0.47422 1.15967 0.83046 0.89510 0.64846 0.96931 0.97841 0.95949 0.10309 0.12621 0.31162 1.17439 0.81409 0.76642 0.30313 0.81983 0.94897 0.80377 -0.12354 -0.25360 0.19899 1.17434 0.81391 0.75213 0.47447 0.89947 0.90039 0.80957 -0.06811 -0.19102 0.16880 1.17429 0.81403 0.74496 0.60353 0.90904 0.94853 0.78353 0.19749 0.18961 0.23455 1.17452 0.81398 0.78944 0.25199 0.88862 0.85810 0.74451 0.10244 0.05761 0.17416 1.17440 0.81397 0.77017 0.34948 0.87585 0.85330 0.84328 -0.18225 -0.14557 0.21994 1.17438 0.81405 0.75661 0.57016 0.94696 0.92581 0.74078 0.06932 0.13623 0.21975 1.17437 0.81408 0.75460 0.56343 0.96910 0.89669 0.75249 0.16392 0.08355 0.21586 1.17441 0.81410 0.75603 0.54499 0.91547 0.94555 0.74579 -0.06905 0.10256 0.24044 1.17441 0.81401 0.75682 0.56297 0.90370 0.94287 0.75699 0.02043 0.18516 0.20981 1.17438 0.81403 0.75146 0.56060 0.92419 0.90014 0.78691 0.14394 0.05842 0.22161 1.17438 0.81408 0.75407 0.53082 0.94164 0.89103 0.78472 0.11525 -0.00781 0.21037 1.17438 0.81408 0.75355 0.52250 0.89606 0.93096 0.79007 -0.04095 0.17233 0.20643 1.17453 0.81397 0.75537 0.63392 0.78544 0.91216 0.82821 -0.02910 0.00859 0.21613 0.49608 0.18258 0.50566 0.21365 0.50299 0.17620 0.50631 0.20504 0.51342 0.24469 0.50828 0.21025 0.51601 0.26215 0.51032 0.22513 0.51053 0.22667</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O N N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.034088 -0.257656 -0.200184 -0.210139 -0.483786 0.018181 0.547546 0.266042 -0.599554 0.144621 0.427429 -0.354052 -0.388082 -0.170291 -0.327177 -0.335687 -0.208545 -0.219401 -0.099215 0.321339 0.280685 0.320806 0.288656 0.241892 0.281474 0.221832 0.264547 0.262807</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17864539e+00 3.74114803e-01 -4.13904451e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9958 0.9509 -0.1052</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1449</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.8434 -118.2945 -117.7877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.5617 2.5907 3.0511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.2015 7.3474 7.8541 -16.5617 2.5907 3.0511</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.1433 44.2734 -0.9293 -25.5687 138.9414 4.1478 -52.8079 5.9928 -5.8850 12.7492</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12267.5966 -1458.3942 -160.9811 18.5163 54.8164 84.0548 6.2612 -43.4400 -10.4635 -2121.9385 -1877.4720 -268.6470 52.8162 -3.5730 113.2835</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">-1294.8276208</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.964E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.37E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.3019445,5.4626105,5.839334,-12.3131982,1.9261576,2.2684415</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C13H9Cl1N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1786454 0.3741148 -0.0413904</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="6.69847303"
                        y3="-1.54287572"
                        z3="0.05916986">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000098385 0.000039921 -0.000011115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000120755 0.000204531 0.000015920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000229998 0.000068894 -0.000010941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000085725 -0.000195395 0.000011852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000037449 0.000115697 0.000107715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000095696 -0.000170038 0.000004010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000123516 0.000083116 -0.000027520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000063171 -0.000028852 0.000040485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000302017 -0.000224834 0.000020909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000251380 -0.000311763 -0.000098005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000623322 0.000542989 -0.000037614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051589 0.000002324 0.000015808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000230044 -0.000104296 0.000015411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000281 -0.000063870 -0.000002421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000049048 -0.000070271 0.000011310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000070399 0.000205571 0.000033221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000227897 0.000073785 -0.000029085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000021773 0.000094918 0.000027043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000232808 -0.000188410 -0.000051426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019494 0.000015294 -0.000051410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007063 0.000015253 -0.000005300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016386 -0.000011186 -0.000016726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000028419 0.000008629 0.000006313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006396 0.000016371 0.000018923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000033843 0.000004290 0.000009406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000062695 -0.000119722 -0.000004298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006479 0.000016189 0.000023541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008079 -0.000019136 -0.000016005</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.02091024"
                        y3="2.27149066"
                        z3="-0.00406267"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.90640782"
                        y3="-1.10233885"
                        z3="0.02576542"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.17643255"
                        y3="-2.58034377"
                        z3="0.1667419"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.00576271"
                        y3="0.15536316"
                        z3="0.03347964"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.64788448"
                        y3="-1.38105497"
                        z3="0.06866788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3693008"
                        y3="0.50492482"
                        z3="-0.01404508"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.45691718"
                        y3="0.31815666"
                        z3="0.00377362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.30763944"
                        y3="-0.55527061"
                        z3="0.04984602"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.11781625"
                        y3="1.00660551"
                        z3="0.00426912"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.68174014"
                        y3="-0.25571296"
                        z3="0.00091151"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.83304408"
                        y3="1.84782633"
                        z3="-0.12381065"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.16815942"
                        y3="1.06432609"
                        z3="-0.11115436"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21974214"
                        y3="2.10545985"
                        z3="-0.17237026"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.57447079"
                        y3="1.08531889"
                        z3="0.42359959"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66073267"
                        y3="-1.02150732"
                        z3="-0.42283002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.86756317"
                        y3="0.52721192"
                        z3="0.44747562"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.95071632"
                        y3="-1.59345705"
                        z3="-0.40931728"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.03471461"
                        y3="-0.81032872"
                        z3="0.03460234"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.19799601"
                        y3="-0.84203"
                        z3="0.14745679"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.99967394"
                        y3="-1.60291137"
                        z3="0.13517243"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.10433782"
                        y3="2.65899731"
                        z3="-0.16287699"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.24463144"
                        y3="1.24657379"
                        z3="-0.14625047"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56211491"
                        y3="3.14162385"
                        z3="-0.25792888"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.40776439"
                        y3="2.12482282"
                        z3="0.72240134"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.83553885"
                        y3="-1.62785526"
                        z3="-0.81546986"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.7271913"
                        y3="1.11671734"
                        z3="0.77751867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.11164349"
                        y3="-2.62083641"
                        z3="-0.74713625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.60369999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9ClN2O3/c14-10-6-4-9(5-7-10)13(17)15-11-2-1-3-12(8-11)16(18)19/h1-8,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,17,18,9,8,19,7,11,10,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s5s8;s6s9;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s5;s9;s12;s13;s14;s15;s16;s17;s18;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221406</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H9ClN2O3)]</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="6.69847"
                        y3="-1.54288"
                        z3="0.05917"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.02091"
                        y3="2.27149"
                        z3="-0.00406"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.90641"
                        y3="-1.10234"
                        z3="0.02577"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.17643"
                        y3="-2.58034"
                        z3="0.16674"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.00576"
                        y3="0.15536"
                        z3="0.03348"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.64788"
                        y3="-1.38106"
                        z3="0.06867"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3693"
                        y3="0.50493"
                        z3="-0.01405"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.45692"
                        y3="0.31816"
                        z3="0.00377"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.30764"
                        y3="-0.55527"
                        z3="0.04985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.11782"
                        y3="1.00661"
                        z3="0.00427"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.68174"
                        y3="-0.25571"
                        z3="0.00091"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.83304"
                        y3="1.84783"
                        z3="-0.12381"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.16816"
                        y3="1.06433"
                        z3="-0.11115"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21974"
                        y3="2.10546"
                        z3="-0.17237"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.57447"
                        y3="1.08532"
                        z3="0.4236"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66073"
                        y3="-1.02151"
                        z3="-0.42283"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.86756"
                        y3="0.52721"
                        z3="0.44748"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.95072"
                        y3="-1.59346"
                        z3="-0.40932"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.03472"
                        y3="-0.81033"
                        z3="0.0346"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.1980"
                        y3="-0.84203"
                        z3="0.14746"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.99967"
                        y3="-1.60291"
                        z3="0.13517"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.10434"
                        y3="2.6590"
                        z3="-0.16288"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.24463"
                        y3="1.24657"
                        z3="-0.14625"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.56212"
                        y3="3.14162"
                        z3="-0.25793"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.40776"
                        y3="2.12482"
                        z3="0.7224"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.83554"
                        y3="-1.62786"
                        z3="-0.81547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.72719"
                        y3="1.11672"
                        z3="0.77752"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.11164"
                        y3="-2.62084"
                        z3="-0.74714"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C13H9ClN2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.60369999999983</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/C13H9ClN2O3/c14-10-6-4-9(5-7-10)13(17)15-11-2-1-3-12(8-11)16(18)19/h1-8,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,17,18,9,8,19,7,11,10,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s5s8;s6s9;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s5;s9;s12;s13;s14;s15;s16;s17;s18;/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-12503.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=000221406-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">000221406</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000649 0.000137 0.033680 0.010730</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.591133e-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">1336.5768813258</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="6.698473"
                                 y3="-1.542876"
                                 z3="0.05917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.02091"
                                 y3="2.271491"
                                 z3="-0.004063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.906408"
                                 y3="-1.102339"
                                 z3="0.025765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.176433"
                                 y3="-2.580344"
                                 z3="0.166742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.005763"
                                 y3="0.155363"
                                 z3="0.03348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.647884"
                                 y3="-1.381055"
                                 z3="0.068668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.369301"
                                 y3="0.504925"
                                 z3="-0.014045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.456917"
                                 y3="0.318157"
                                 z3="0.003774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.307639"
                                 y3="-0.555271"
                                 z3="0.049846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.117816"
                                 y3="1.006606"
                                 z3="0.004269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.68174"
                                 y3="-0.255713"
                                 z3="0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.833044"
                                 y3="1.847826"
                                 z3="-0.123811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.168159"
                                 y3="1.064326"
                                 z3="-0.111154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.219742"
                                 y3="2.10546"
                                 z3="-0.17237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.574471"
                                 y3="1.085319"
                                 z3="0.4236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.660733"
                                 y3="-1.021507"
                                 z3="-0.42283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.867563"
                                 y3="0.527212"
                                 z3="0.447476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.950716"
                                 y3="-1.593457"
                                 z3="-0.409317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.034715"
                                 y3="-0.810329"
                                 z3="0.034602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.197996"
                                 y3="-0.84203"
                                 z3="0.147457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.999674"
                                 y3="-1.602911"
                                 z3="0.135172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.104338"
                                 y3="2.658997"
                                 z3="-0.162877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.244631"
                                 y3="1.246574"
                                 z3="-0.14625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.562115"
                                 y3="3.141624"
                                 z3="-0.257929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.407764"
                                 y3="2.124823"
                                 z3="0.722401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.835539"
                                 y3="-1.627855"
                                 z3="-0.81547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.727191"
                                 y3="1.116717"
                                 z3="0.777519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.111643"
                                 y3="-2.620836"
                                 z3="-0.747136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.60369999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClN2O3/c14-10-6-4-9(5-7-10)13(17)15-11-2-1-3-12(8-11)16(18)19/h1-8,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,17,18,9,8,19,7,11,10,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s5s8;s6s9;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s5;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.840184 0.000000 12.612621 7.705281 0.000000 10.924811 7.112092 2.279734 0.000000 6.904856 2.347324 6.044472 4.999261 0.000000 11.347515 6.744005 1.289731 1.292354 4.900842 0.000000 8.323931 2.972198 4.813546 4.175112 1.419596 3.783235 0.000000 4.632204 2.424395 8.483130 7.240801 2.456734 7.305459 3.830815 0.000000 9.060105 4.367233 3.640193 2.758075 2.420144 2.481737 1.417242 4.844171 0.000000 6.135683 1.268619 7.334019 6.397006 1.400760 6.240863 2.537276 1.505707 3.765007 0.000000 10.459876 5.338699 2.380450 2.382463 3.710488 1.484729 2.434372 6.165423 1.407225 4.962781 0.000000 9.182436 2.887713 5.031714 5.018424 2.504073 4.287895 1.424952 4.556307 2.455661 3.071096 2.803232 0.000000 11.176323 5.328710 2.781132 3.655258 4.274197 2.498472 2.855865 6.667954 2.471953 5.287550 1.411264 2.463086 0.000000 10.570476 4.247237 4.188962 4.794477 3.774803 3.775378 2.451716 5.953985 2.821489 4.478068 2.412179 1.411263 1.409682 0.000000 4.098732 2.847907 9.738131 8.577854 3.708462 8.591630 4.996926 1.419055 6.118043 2.493429 7.391186 5.488378 7.761103 6.896173 0.000000 4.099694 3.702461 8.579258 7.037358 2.939746 7.333944 4.328773 1.420645 5.012536 2.583844 6.402575 5.340086 7.147140 6.664881 2.447463 0.000000 2.790749 4.247721 10.904665 9.567109 4.893543 9.712297 6.253956 2.460039 7.267283 3.806160 8.596684 6.853359 9.068894 8.263146 1.408595 2.833030 0.000000 2.787868 4.866808 9.878937 8.207091 4.337868 8.614494 5.732541 2.460965 6.360477 3.867390 7.759654 6.736158 8.548032 8.071778 2.830398 1.411158 2.464131 0.000000 1.818054 5.060607 10.945023 9.380600 5.120832 9.699465 6.537865 2.814156 7.346799 4.317901 8.734147 7.365935 9.393001 8.756753 2.424276 2.426856 1.409759 1.409045 0.000000 6.538745 3.223997 6.111163 4.707201 1.022124 4.876403 2.072870 2.543502 2.523879 2.069789 3.926524 3.381425 4.771203 4.524480 3.897629 2.534268 4.875417 3.867499 4.838139 0.000000 8.698686 4.914703 3.940192 2.386347 2.669016 2.658319 2.205132 4.854788 1.095296 4.067611 2.159239 3.464451 3.446325 3.916014 6.195229 4.729566 7.196798 5.975257 7.079614 2.325692 0.000000 8.865038 2.166117 6.102713 6.082525 2.745736 5.378880 2.175404 4.264955 3.438707 2.774221 3.894273 1.091117 3.454367 2.186648 4.971084 5.271569 6.370294 6.610421 7.054303 3.748276 4.365125 0.000000 12.266253 6.350408 2.446412 3.985513 5.365602 2.703097 3.947873 7.758757 3.451235 6.368750 2.172821 3.464236 1.092354 2.199669 8.838964 8.228941 10.155120 9.627533 10.484680 5.837013 4.327645 4.374613 0.000000 11.283827 4.671798 4.856688 5.770498 4.661805 4.662637 3.438036 6.653510 3.916053 5.150612 3.409283 2.163698 2.168870 1.094612 7.458132 7.488838 8.853938 8.881810 9.466203 5.492929 5.010625 2.506518 2.536641 0.000000 4.971987 2.499267 9.881987 8.942449 3.990864 8.809768 5.097722 2.164388 6.348312 2.647638 7.513226 5.315907 7.695068 6.687662 1.094368 3.430598 2.181504 3.924435 3.425661 4.408558 6.594029 4.629052 8.740127 7.111550 0.000000 4.941694 4.065329 7.805228 6.165694 2.692334 6.548082 3.932179 2.200962 4.366364 2.850874 5.743659 5.100711 6.617272 6.317205 3.452607 1.096708 3.928424 2.154093 3.409648 2.055796 3.951354 5.238879 7.670659 7.224503 4.349659 0.000000 2.921104 4.908508 11.867180 10.588818 5.849148 10.695023 7.166663 3.454138 8.239147 4.675081 9.540161 7.648795 9.935313 9.051382 2.181845 3.926322 1.093346 3.451012 2.178292 5.899633 8.216656 7.066312 11.011407 9.563661 2.529636 5.021478 0.000000 2.916130 5.834351 10.161917 8.338406 5.017459 8.884363 6.352051 3.455382 6.790355 4.762976 8.178643 7.463027 9.085153 8.741707 3.923616 2.183613 3.450901 1.093401 2.177409 4.391023 6.258022 7.444760 10.141883 9.608945 5.017595 2.484216 4.347858 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9ClN2O3</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="-6.371579"
                                 y3="-1.131107"
                                 z3="-0.029888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.525024"
                                 y3="2.418292"
                                 z3="0.057735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.240207"
                                 y3="-1.267362"
                                 z3="-0.079929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.4435"
                                 y3="-2.662129"
                                 z3="-0.23373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.3919"
                                 y3="0.258987"
                                 z3="-0.023404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.969991"
                                 y3="-1.487518"
                                 z3="-0.118518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.781805"
                                 y3="0.544501"
                                 z3="0.020178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.048987"
                                 y3="0.533015"
                                 z3="0.026781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.670183"
                                 y3="-0.556167"
                                 z3="-0.068649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.679798"
                                 y3="1.159491"
                                 z3="0.028421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.056845"
                                 y3="-0.320579"
                                 z3="-0.024508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.307248"
                                 y3="1.8627"
                                 z3="0.149598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.603908"
                                 y3="0.97371"
                                 z3="0.106655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.704572"
                                 y3="2.055846"
                                 z3="0.192554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.132917"
                                 y3="1.357628"
                                 z3="-0.371754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.311186"
                                 y3="-0.803184"
                                 z3="0.431818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.450334"
                                 y3="0.859662"
                                 z3="-0.395858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.626065"
                                 y3="-1.315299"
                                 z3="0.417815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.675899"
                                 y3="-0.475851"
                                 z3="-0.004777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.15347"
                                 y3="-0.726444"
                                 z3="-0.153071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.314028"
                                 y3="-1.5870"
                                 z3="-0.169696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.616715"
                                 y3="2.7055"
                                 z3="0.207822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.687799"
                                 y3="1.105963"
                                 z3="0.137098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.094574"
                                 y3="3.07364"
                                 z3="0.293389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.92071"
                                 y3="2.39349"
                                 z3="-0.653887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.512115"
                                 y3="-1.453348"
                                 z3="0.808039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.284171"
                                 y3="1.493483"
                                 z3="-0.709533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.831692"
                                 y3="-2.339996"
                                 z3="0.739126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H9ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.60369999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9ClN2O3/c14-10-6-4-9(5-7-10)13(17)15-11-2-1-3-12(8-11)16(18)19/h1-8,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,17,18,9,8,19,7,11,10,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;s5;;s7;s2s5s8;s6s9;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s5;s9;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9149091 0.1114621 0.0998442</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= 9316 NPrTT= 48011 LenC2= 7640 LenP2D= 24827.</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= 216 RedAO= T EigKep= 5.83D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28.</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">-1294.36554119135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1293.59464582500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.770895366352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1292.26956863744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.325077187567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.58238316750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.312814530063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.73786999542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155486827922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.60653481831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.131335177107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.76105754618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154522727871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82590891842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064851372238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82639852779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000489609371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82747797072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001079442929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82751064148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032670762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82751320880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002567315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762097353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107764733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82761130503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009668500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762237793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011072895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762277435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762271362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762286477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762287525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762287584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762287592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.82762287589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1294.82762288</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.289674079078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.713652586779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.792574003499e+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=279905332.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161518 IEndB=      161518 NGot=   939524096 MDV=   664727813</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727813 LenY=   664680716</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=  23436 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523596 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=279752396.</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= 23436 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 7.99D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 7.37D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 1.30D+00 2.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 1.85D-03 4.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 3.88D-07 5.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 3.97D-11 5.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 1.07D-14 1.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 436 with 87 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 193.98 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">326.835 7.380 185.314 5.919 -4.912 69.780</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">579.991 32.650 453.900 18.220 -10.935 108.018</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">PT1702S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 00:41:17 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-100.72339 -18.80769 -18.80725 -18.76547 -14.21825 -14.07368 -10.03695 -9.99466 -9.99291 -9.98593 -9.95424 -9.95317 -9.94904 -9.94848 -9.94520 -9.94225 -9.94191 -9.94064 -9.93633 -9.20239 -7.02819 -7.01451 -7.01392 -1.11694 -0.98038 -0.96150 -0.89559 -0.83587 -0.82157 -0.78895 -0.74855 -0.72523 -0.71745 -0.69996 -0.65427 -0.62297 -0.59335 -0.58688 -0.56973 -0.53301 -0.52714 -0.50751 -0.47570 -0.47417 -0.46586 -0.45745 -0.45339 -0.44522 -0.42830 -0.42369 -0.41786 -0.41588 -0.41029 -0.38641 -0.37771 -0.36325 -0.35950 -0.35588 -0.34888 -0.34374 -0.31481 -0.30029 -0.28793 -0.27595 -0.26631 -0.26600 -0.26413 -0.24837 -0.24554 -0.23340 -0.22978</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="145">-0.14514 -0.10731 -0.07690 -0.06612 -0.05229 -0.03343 -0.01287 0.02501 0.04621 0.06807 0.07835 0.08066 0.09956 0.11898 0.12339 0.12394 0.12791 0.12995 0.13526 0.14798 0.15342 0.16199 0.17425 0.18265 0.18826 0.20138 0.21180 0.22537 0.23326 0.24741 0.25052 0.25781 0.26536 0.26925 0.27962 0.28355 0.29856 0.30058 0.30394 0.30843 0.31346 0.31690 0.32064 0.33111 0.33380 0.34572 0.35056 0.35743 0.36510 0.36705 0.37414 0.37611 0.37769 0.38707 0.38851 0.39259 0.39619 0.41647 0.42829 0.43960 0.44901 0.45330 0.47049 0.47543 0.48741 0.49810 0.50208 0.51338 0.53032 0.54348 0.55784 0.58213 0.58428 0.58876 0.60288 0.61072 0.61557 0.62739 0.64415 0.66361 0.66704 0.66982 0.67735 0.69284 0.72102 0.72485 0.74205 0.75221 0.78840 0.79567 0.81706 0.82610 0.83264 0.84661 0.88425 0.89797 0.91326 0.92933 0.93487 0.94027 0.96745 0.98226 1.01267 1.02594 1.03421 1.06154 1.07267 1.10697 1.14467 1.15894 1.18466 1.20761 1.27497 1.29070 1.33077 1.35789 1.39889 1.42139 1.44882 1.54170 1.69496 1.74369 5.85500 5.88673 5.88942 8.78812 22.21898 22.28346 22.45310 22.52576 22.53025 22.53601 22.54572 22.61085 22.62950 22.65887 22.66237 22.73817 22.74337 31.33587 31.47869 41.44141 41.53662 41.54775 217.68994</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O N N C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.034096 -0.257662 -0.200177 -0.210136 -0.483833 0.018165 0.547613 0.265921 -0.599515 0.144638 0.427451 -0.354065 -0.388143 -0.170299 -0.327166 -0.335608 -0.208566 -0.219411 -0.099161 0.321352 0.280667 0.320807 0.288672 0.241892 0.281467 0.221832 0.264549 0.262808</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.034096 -0.257662 -0.200177 -0.210136 -0.162481 0.018165 0.547613 0.265921 -0.318848 0.144638 0.427451 -0.033258 -0.099471 0.071593 -0.045699 -0.113776 0.055983 0.043398 -0.099161</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.16003148e+00 4.26809501e-01 5.62396779e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.26834844e+02 7.38004828e+00 1.85313775e+02 5.91913974e+00 -4.91240321e+00 6.97796663e+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">-5.8506 -2.5020 -0.0012 -0.0012 0.0007 6.0257 27.6884 31.2577 45.8501</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">27.5959 31.2067 45.8443 60.8925 78.7436 101.7909 153.6166 171.5139 190.6584 223.7142 243.7950 288.6684 314.9726 321.9100 396.9548 402.2416 407.8547 427.4095 468.1009 508.8561 526.8601 536.8811 587.6033 622.1961 641.1404 654.9207 677.0710 685.3964 708.6499 713.7057 742.9752 764.4804 821.3941 822.5788 851.0795 864.2355 899.5170 916.1798 951.4589 953.6851 984.5065 986.3096 999.3483 1010.9703 1074.0915 1085.0603 1090.2715 1092.9819 1115.8416 1176.9293 1189.8436 1216.8922 1246.9027 1255.8178 1296.0202 1307.8141 1367.7704 1371.9913 1383.3188 1396.9694 1432.7115 1473.5580 1483.0695 1512.3260 1569.1979 1591.7578 1597.0274 1611.2160 1622.6865 3126.4173 3153.0540 3156.5435 3160.6269 3174.1125 3180.6019 3191.2397 3199.2236 3535.0035</array>
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      </module>
   </module>
</module>
