<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.93374"
                        y3="0.65008"
                        z3="-0.06453"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27084"
                        y3="-1.00868"
                        z3="-2.33071"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.59086"
                        y3="1.94286"
                        z3="0.37049"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.77373"
                        y3="0.52916"
                        z3="0.84074"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.60466"
                        y3="0.57905"
                        z3="-1.28443"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.97611"
                        y3="-0.49919"
                        z3="0.10657"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.23688"
                        y3="-1.91934"
                        z3="0.65306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50461"
                        y3="-0.16512"
                        z3="0.0701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.57563"
                        y3="-0.39259"
                        z3="-1.34406"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.77047"
                        y3="1.12428"
                        z3="0.03941"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.68629"
                        y3="-2.12698"
                        z3="2.05748"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.06943"
                        y3="0.79312"
                        z3="0.92264"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.32581"
                        y3="-0.86187"
                        z3="-0.83511"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.44366"
                        y3="1.0512"
                        z3="0.88413"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.69741"
                        y3="-0.61333"
                        z3="-0.88323"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.23792"
                        y3="0.3409"
                        z3="-0.01652"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.77886"
                        y3="-2.65713"
                        z3="-0.0421"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.32553"
                        y3="-2.13378"
                        z3="0.63853"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.82411"
                        y3="0.5191"
                        z3="1.85146"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.14968"
                        y3="0.89568"
                        z3="-2.08243"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.38678"
                        y3="-1.89628"
                        z3="2.11277"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.19634"
                        y3="-1.5078"
                        z3="2.80316"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.80618"
                        y3="-3.17234"
                        z3="2.37243"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.44872"
                        y3="1.35756"
                        z3="1.61962"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.88757"
                        y3="-1.59351"
                        z3="-1.52224"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.88469"
                        y3="1.79782"
                        z3="1.54496"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.33495"
                        y3="-1.15016"
                        z3="-1.58649"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C11H11ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.58289999999988</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/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6,13-14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/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-8604.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=000237914.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000237914</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">16 9 10 6 10 19 9 10 20 7 8 9 11 17 18 12 13 21 22 23 14 24 15 25 16 26 16 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7244 1.2025 1.2053 1.4942 1.4106 1.012 1.4165 1.4413 1.0169 1.5438 1.5184 1.5732 1.5227 1.1124 1.1097 1.4015 1.4069 1.099 1.0952 1.0983 1.3988 1.0907 1.3948 1.0952 1.3952 1.0903 1.3978 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 10 9 9 10 4 4 4 7 7 8 6 6 6 11 11 17 6 6 12 2 2 5 3 3 4 7 7 7 21 21 22 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 19 19 10 20 20 7 8 9 8 9 9 11 17 18 17 18 18 12 13 13 5 6 6 4 5 5 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">112.8564 120.6931 122.4364 112.4405 124.7422 122.7746 111.6532 112.3923 101.7121 112.0622 108.9264 109.5457 113.0065 108.6242 109.8062 109.6973 109.9052 105.5217 121.928 118.4072 119.6557 124.7578 128.7015 106.5284 127.6939 125.982 106.3135 111.7677 112.4863 110.7804 107.5648 106.9748 106.9775 120.355 120.8778 118.7645 120.5284 120.063 119.3995 118.8905 120.4695 120.6396 118.7192 120.6259 120.6544 119.1129 119.0384 121.8486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">10 10 10 19 19 19 6 6 19 19 10 10 20 20 9 9 20 20 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 13 13 6 6 12 12 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 13 12 13 12 13 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 1 15 1 15 1 14 1 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-112.4093 120.6736 3.6119 45.5779 -81.3392 161.5991 177.077 -4.0585 19.5276 -161.6079 178.265 -0.5497 -4.0623 177.123 -178.32 2.7904 3.9545 -174.9352 -68.7176 169.3101 54.3797 58.3784 -63.5938 -178.5243 179.7505 57.7783 -57.1522 15.6059 -165.4946 -111.092 67.8075 127.8928 -53.2077 179.4988 -1.749 -62.5021 116.25 60.3924 -120.8555 -55.4206 65.7096 -174.6148 65.9471 -172.9226 -53.247 -178.463 -57.3328 62.3428 178.398 -2.2111 -0.4881 178.9029 -178.4492 2.6498 0.476 -178.425 0.0842 179.8638 -179.3195 0.4601 -0.059 -179.801 178.8494 -0.8927 -179.7633 0.3453 0.4574 -179.434 179.7512 -0.3573 -0.5069 179.3846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 38043 LenC2= 6832 LenP2D= 23064.</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= 190 RedAO= T EigKep= 6.59D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 158</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="75">0.00299 0.00389 0.00486 0.00525 0.00607 0.01251 0.01306 0.01453 0.02040 0.02082 0.02090 0.02115 0.02127 0.02135 0.02136 0.02145 0.02637 0.03741 0.04345 0.04783 0.04837 0.05452 0.05665 0.06842 0.08472 0.08592 0.12268 0.12634 0.14975 0.15821 0.15938 0.15982 0.15997 0.16000 0.16004 0.16009 0.16099 0.18702 0.19750 0.22017 0.22695 0.23318 0.23710 0.24574 0.25000 0.25029 0.25449 0.25718 0.28015 0.29597 0.30246 0.30998 0.31416 0.32450 0.32670 0.33889 0.33965 0.34243 0.34313 0.34727 0.34765 0.34830 0.37581 0.40613 0.41556 0.41797 0.42841 0.44877 0.45197 0.45624 0.46178 0.46229 0.48572 0.87981 1.02739</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.86923584D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00072063 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 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 A46 A47 A48 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 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">3.44612 2.36637 2.36577 2.78830 2.62484 1.92364 2.63491 2.70898 1.92831 2.95569 2.91367 2.96269 2.91322 2.08780 2.09183 2.67449 2.68252 2.08661 2.09107 2.08667 2.67149 2.06808 2.66586 2.06830 2.65765 2.06682 2.66192 2.06655 1.99563 2.16708 2.11156 1.97823 2.17610 2.12825 1.94769 1.97533 1.76267 1.95712 1.89822 1.91158 1.98235 1.88197 1.88483 1.92539 1.92250 1.86229 2.12256 2.08569 2.07490 2.22312 2.20677 1.85317 2.24932 2.19971 1.83411 1.94554 1.95374 1.92212 1.88913 1.88314 1.86706 2.11112 2.09578 2.07618 2.10898 2.09573 2.07797 2.07293 2.10667 2.10358 2.07483 2.10575 2.10259 2.08048 2.07931 2.12338 -2.02172 2.03426 -0.00727 0.97755 -1.24965 2.99200 3.11498 -0.01703 0.11072 -3.02130 3.08233 -0.04335 -0.02241 3.13510 -3.09368 0.03869 0.01220 -3.13861 -1.15139 2.99255 0.98625 1.08559 -1.05367 -3.05996 -3.08087 1.06306 -0.94323 0.05034 -3.08251 -2.17193 0.97841 2.00222 -1.13063 -3.09645 0.02942 -1.04549 2.08039 1.09890 -2.05841 -1.01777 1.10108 -3.10739 1.09734 -3.06699 -0.99227 -3.13447 -1.01562 1.05910 3.12957 -0.02855 -0.02071 3.10435 -3.13342 0.04262 0.01668 -3.09047 0.00756 -3.13869 -3.11768 0.01925 0.00037 -3.13479 3.10786 -0.02730 -3.13785 0.01016 0.00839 -3.12678 3.13393 -0.01408 -0.01408 3.12109</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">-0.00009 0.00019 0.00023 -0.00006 -0.00001 0.00003 -0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">0.00014 0.00008 0.00006 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00007 0.00000 -0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00006 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00006 -0.00004 -0.00005 0.00004 -0.00001 0.00003 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00007 0.00010 0.00016 0.00009 -0.00035 -0.00029 -0.00035 -0.00008 -0.00015 0.00035 0.00027 0.00009 -0.00011 0.00018 -0.00001 0.00009 0.00016 0.00000 0.00007 -0.00018 -0.00010 -0.00014 -0.00021 -0.00013 -0.00017 -0.00018 -0.00011 -0.00014 0.00002 0.00003 0.00005 0.00005 0.00006 0.00007 -0.00018 0.00001 -0.00017 0.00002 -0.00022 -0.00002 0.00005 0.00007 0.00005 -0.00005 -0.00003 -0.00005 0.00000 0.00003 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00008 0.00003 0.00009 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00006 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">-0.00042 0.00012 0.00017 -0.00019 -0.00002 0.00006 -0.00013 -0.00005 0.00002 -0.00007 0.00000 0.00028 0.00005 -0.00005 0.00003 -0.00003 0.00006 0.00002 0.00004 -0.00001 -0.00006 0.00003 -0.00010 -0.00002 0.00006 0.00006 0.00009 0.00006 0.00001 0.00004 0.00001 0.00001 -0.00009 0.00008 0.00005 -0.00026 -0.00002 0.00003 0.00016 0.00005 0.00002 -0.00003 0.00001 -0.00003 -0.00004 0.00008 -0.00011 0.00021 -0.00009 0.00005 0.00001 -0.00006 0.00002 -0.00007 0.00005 -0.00002 0.00001 -0.00016 0.00000 0.00012 0.00005 0.00003 0.00008 -0.00010 0.00001 0.00005 -0.00006 0.00019 -0.00013 -0.00006 0.00019 -0.00011 -0.00008 0.00016 0.00016 -0.00032 -0.00064 -0.00051 -0.00045 -0.00015 -0.00003 0.00004 0.00024 0.00030 -0.00023 -0.00017 -0.00023 -0.00028 -0.00014 -0.00019 0.00007 0.00001 -0.00002 -0.00008 -0.00022 -0.00017 -0.00025 -0.00050 -0.00045 -0.00053 -0.00031 -0.00026 -0.00034 -0.00055 -0.00080 -0.00043 -0.00069 -0.00068 -0.00094 0.00037 0.00042 0.00048 0.00053 0.00065 0.00070 0.00047 0.00047 0.00043 0.00042 0.00042 0.00038 0.00047 0.00047 0.00043 -0.00005 -0.00016 0.00021 0.00010 0.00006 0.00020 -0.00019 -0.00005 -0.00012 0.00009 -0.00001 0.00020 0.00009 0.00013 -0.00005 -0.00002 0.00009 0.00001 -0.00011 -0.00020 -0.00008 0.00000 -0.00011 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">-0.00028 0.00019 0.00023 -0.00019 -0.00002 0.00006 -0.00016 -0.00008 0.00001 -0.00001 0.00001 0.00022 0.00005 -0.00007 0.00003 -0.00003 0.00006 0.00001 0.00003 -0.00001 -0.00006 0.00003 -0.00009 -0.00002 0.00004 0.00005 0.00007 0.00005 -0.00002 0.00007 -0.00005 -0.00002 -0.00008 0.00009 0.00007 -0.00025 -0.00002 -0.00003 0.00015 0.00011 -0.00002 -0.00008 0.00005 -0.00004 -0.00001 0.00011 -0.00014 0.00022 -0.00007 0.00005 -0.00001 -0.00003 0.00000 -0.00007 0.00007 -0.00003 0.00001 -0.00018 0.00002 0.00014 0.00004 0.00002 0.00003 -0.00006 0.00000 0.00004 -0.00005 0.00015 -0.00011 -0.00004 0.00016 -0.00009 -0.00007 0.00013 0.00012 -0.00025 -0.00054 -0.00035 -0.00036 -0.00050 -0.00031 -0.00032 0.00016 0.00015 0.00011 0.00010 -0.00014 -0.00039 0.00004 -0.00020 0.00016 0.00017 -0.00003 -0.00001 -0.00040 -0.00027 -0.00039 -0.00071 -0.00058 -0.00070 -0.00049 -0.00037 -0.00048 -0.00053 -0.00078 -0.00038 -0.00063 -0.00062 -0.00087 0.00019 0.00043 0.00031 0.00055 0.00044 0.00068 0.00052 0.00054 0.00048 0.00037 0.00039 0.00033 0.00047 0.00049 0.00043 -0.00008 -0.00019 0.00017 0.00006 0.00008 0.00028 -0.00016 0.00004 -0.00011 0.00011 0.00000 0.00022 0.00009 0.00013 -0.00011 -0.00006 0.00012 0.00004 -0.00010 -0.00018 -0.00011 -0.00003 -0.00015 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">3.44584 2.36656 2.36600 2.78811 2.62482 1.92370 2.63475 2.70889 1.92832 2.95568 2.91368 2.96291 2.91328 2.08773 2.09185 2.67446 2.68258 2.08662 2.09110 2.08666 2.67143 2.06811 2.66577 2.06829 2.65769 2.06687 2.66199 2.06660 1.99561 2.16715 2.11152 1.97821 2.17602 2.12834 1.94776 1.97508 1.76265 1.95709 1.89837 1.91168 1.98233 1.88189 1.88489 1.92534 1.92249 1.86240 2.12242 2.08590 2.07483 2.22317 2.20676 1.85314 2.24932 2.19964 1.83418 1.94551 1.95375 1.92194 1.88915 1.88328 1.86710 2.11114 2.09581 2.07612 2.10898 2.09577 2.07792 2.07307 2.10657 2.10354 2.07499 2.10566 2.10252 2.08060 2.07943 2.12313 -2.02226 2.03391 -0.00763 0.97705 -1.24996 2.99169 3.11515 -0.01688 0.11083 -3.02120 3.08218 -0.04374 -0.02237 3.13490 -3.09352 0.03887 0.01217 -3.13863 -1.15179 2.99227 0.98586 1.08488 -1.05425 -3.06066 -3.08136 1.06270 -0.94371 0.04981 -3.08329 -2.17231 0.97777 2.00160 -1.13150 -3.09627 0.02985 -1.04517 2.08094 1.09934 -2.05773 -1.01725 1.10162 -3.10691 1.09771 -3.06660 -0.99194 -3.13400 -1.01512 1.05953 3.12949 -0.02874 -0.02054 3.10441 -3.13333 0.04290 0.01652 -3.09043 0.00745 -3.13858 -3.11769 0.01947 0.00046 -3.13466 3.10775 -0.02736 -3.13773 0.01020 0.00829 -3.12696 3.13383 -0.01410 -0.01423 3.12103</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">0.000225 0.000030 0.002295 0.000721</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">-1.715161e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">16 9 10 6 10 19 9 10 20 7 8 9 11 17 18 12 13 21 22 23 14 24 15 25 16 26 16 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8236 1.2522 1.2519 1.4755 1.389 1.0179 1.3943 1.4335 1.0204 1.5641 1.5418 1.5678 1.5416 1.1048 1.1069 1.4153 1.4195 1.1042 1.1065 1.1042 1.4137 1.0944 1.4107 1.0945 1.4064 1.0937 1.4086 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 10 9 9 10 4 4 4 7 7 8 6 6 6 11 11 17 6 6 12 2 2 5 3 3 4 7 7 7 21 21 22 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">10 19 19 10 20 20 7 8 9 8 9 9 11 17 18 17 18 18 12 13 13 5 6 6 4 5 5 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">114.3411 124.1644 120.9837 113.3442 124.6814 121.9397 111.5943 113.1782 100.9938 112.1348 108.7602 109.5252 113.5803 107.8289 107.993 110.3165 110.1509 106.7015 121.614 119.501 118.8832 127.3754 126.4388 106.179 128.8767 126.0342 105.0867 111.4713 111.9409 110.1292 108.239 107.8959 106.9745 120.9582 120.0791 118.9561 120.8358 120.0765 119.0588 118.77 120.7034 120.526 118.879 120.6506 120.4694 119.2026 119.1355 121.661</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">10 10 10 19 19 19 6 6 19 19 10 10 20 20 9 9 20 20 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 13 13 6 6 12 12 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 13 12 13 12 13 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 1 15 1 15 1 14 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-115.836 116.5546 -0.4164 56.0096 -71.5997 171.4292 178.4755 -0.9759 6.3437 -173.1076 176.6043 -2.4837 -1.2841 179.6279 -177.2548 2.217 0.6989 -179.8292 -65.9696 171.4603 56.5079 62.1995 -60.3706 -175.323 -176.5208 60.9091 -54.0433 2.884 -176.615 -124.4424 56.0586 114.7188 -64.7801 -177.4137 1.6855 -59.9019 119.1973 62.9625 -117.9384 -58.3141 63.0872 -178.0401 62.8729 -175.7258 -56.8531 -179.5919 -58.1906 60.6821 179.3112 -1.636 -1.1868 177.866 -179.5315 2.4421 0.9558 -177.0707 0.4333 -179.8336 -178.63 1.1031 0.0209 -179.6105 178.0672 -1.5642 -179.7855 0.5824 0.4809 -179.1512 179.5612 -0.8065 -0.8068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.933735"
                                 y3="0.650083"
                                 z3="-0.064529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.270843"
                                 y3="-1.008676"
                                 z3="-2.330706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.590863"
                                 y3="1.942863"
                                 z3="0.370489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.773732"
                                 y3="0.529157"
                                 z3="0.840741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.60466"
                                 y3="0.579047"
                                 z3="-1.284426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.976114"
                                 y3="-0.499194"
                                 z3="0.106572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.236884"
                                 y3="-1.919341"
                                 z3="0.653058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.504606"
                                 y3="-0.165124"
                                 z3="0.070096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.575628"
                                 y3="-0.392589"
                                 z3="-1.344057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.770474"
                                 y3="1.124278"
                                 z3="0.039409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.686288"
                                 y3="-2.126979"
                                 z3="2.057475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.06943"
                                 y3="0.793118"
                                 z3="0.922639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.325813"
                                 y3="-0.861873"
                                 z3="-0.83511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.443662"
                                 y3="1.051196"
                                 z3="0.884128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.697414"
                                 y3="-0.613325"
                                 z3="-0.883227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.237922"
                                 y3="0.340902"
                                 z3="-0.016517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.778859"
                                 y3="-2.657134"
                                 z3="-0.042095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.325527"
                                 y3="-2.13378"
                                 z3="0.638531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.82411"
                                 y3="0.519102"
                                 z3="1.851455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.149682"
                                 y3="0.895677"
                                 z3="-2.082429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.386776"
                                 y3="-1.896284"
                                 z3="2.112769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.196336"
                                 y3="-1.507803"
                                 z3="2.803156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.806181"
                                 y3="-3.172338"
                                 z3="2.372425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.448718"
                                 y3="1.357562"
                                 z3="1.61962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.887569"
                                 y3="-1.59351"
                                 z3="-1.522239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.884691"
                                 y3="1.797821"
                                 z3="1.544964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.334945"
                                 y3="-1.150155"
                                 z3="-1.586491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H11ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.58289999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6,13-14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8965624 0.2540832 0.2509814</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">0.74381 1.22405 0.97429 1.01003 1.08688 0.92440 1.78378 1.80229 1.80297 0.22823 0.22729 0.22722 0.68917 0.91850 0.92732 0.53432 0.94384 0.95741 1.13243 0.85921 0.97332 0.83319 1.17138 1.10700 1.13765 0.37728 0.33424 0.25006 1.13243 0.85925 0.97435 0.81804 1.09407 1.05625 1.26781 0.29499 0.28757 0.40105 1.15914 0.83115 0.81444 0.76566 1.05282 1.08468 0.97508 0.27900 0.30723 0.17988 1.15919 0.83108 0.82996 0.72274 1.06246 1.06450 0.98589 0.28817 0.29406 0.19067 1.17436 0.81379 0.72748 0.61834 0.87851 0.85117 0.83864 0.01710 0.01534 0.00392 1.17428 0.81418 0.72507 0.62858 0.92646 0.85131 0.88842 0.18710 0.09887 0.09932 1.17434 0.81387 0.75127 0.40148 0.88371 0.86169 0.86517 -0.17905 -0.03399 0.00585 1.17452 0.81395 0.79115 0.23669 0.79807 0.78836 0.90889 0.10704 0.09622 0.11644 1.17445 0.81441 0.79155 0.12027 0.83842 0.83250 0.84333 0.12271 0.11305 0.19623 1.17419 0.81433 0.72342 0.68960 0.92805 0.92771 0.87352 0.20942 0.23774 0.13175 1.17436 0.81399 0.75198 0.54272 0.92548 0.84890 0.85482 0.07213 0.18145 0.22212 1.17434 0.81399 0.75247 0.54938 0.92150 0.85445 0.85645 0.01764 0.22614 0.17682 1.17435 0.81405 0.75164 0.51341 0.91904 0.85861 0.85495 0.00623 0.17798 0.13700 1.17435 0.81403 0.75102 0.52687 0.93335 0.84340 0.85615 0.07067 0.11906 0.15221 1.17438 0.81397 0.75493 0.61761 0.79701 0.89498 0.90538 -0.05936 0.13369 0.12942 0.50912 0.25821 0.51119 0.26126 0.49308 0.19029 0.48349 0.16887 0.51098 0.24077 0.51657 0.28340 0.51182 0.25058 0.51640 0.23328 0.51042 0.21347 0.51373 0.22930 0.51347 0.22903</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0098 -2.0745 1.8696</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.6355 -102.2571 -97.2865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4618 1.7449 -3.3153</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2425 2.1360 7.1065 6.4618 1.7449 -3.3153</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-93.6483 -8.4571 20.2711 -8.1110 -34.7796 -25.7164 -38.9097 19.1736 3.1975 26.7074</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4517.2446 -867.8959 -819.1824 57.0727 57.2147 6.3706 -3.7054 -36.3493 -14.6905 -917.2383 -765.8894 -267.9022 -19.0576 5.5711 -49.5451</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="5.054654"
                                 y3="0.756019"
                                 z3="-0.084324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.314251"
                                 y3="-0.969424"
                                 z3="-2.347677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.556384"
                                 y3="2.009886"
                                 z3="0.53756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.785828"
                                 y3="0.454772"
                                 z3="0.89282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.578783"
                                 y3="0.672646"
                                 z3="-1.191555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.994034"
                                 y3="-0.514861"
                                 z3="0.111804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.252186"
                                 y3="-1.983021"
                                 z3="0.585323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.509162"
                                 y3="-0.174726"
                                 z3="0.066981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.616208"
                                 y3="-0.328529"
                                 z3="-1.315129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.730384"
                                 y3="1.152316"
                                 z3="0.150807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.757948"
                                 y3="-2.264803"
                                 z3="2.018115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.041197"
                                 y3="0.9301"
                                 z3="0.773604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.385022"
                                 y3="-0.978943"
                                 z3="-0.70837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.424119"
                                 y3="1.220809"
                                 z3="0.734369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.766694"
                                 y3="-0.699193"
                                 z3="-0.761629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.267898"
                                 y3="0.395307"
                                 z3="-0.030124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.756669"
                                 y3="-2.661819"
                                 z3="-0.131834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.33891"
                                 y3="-2.180148"
                                 z3="0.51112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.753586"
                                 y3="0.533951"
                                 z3="1.907172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.154516"
                                 y3="1.022359"
                                 z3="-1.95803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.323891"
                                 y3="-2.067898"
                                 z3="2.11853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.292663"
                                 y3="-1.651508"
                                 z3="2.768041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.936104"
                                 y3="-3.322515"
                                 z3="2.280418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.378501"
                                 y3="1.583733"
                                 z3="1.349167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.987473"
                                 y3="-1.809004"
                                 z3="-1.300721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.83121"
                                 y3="2.074117"
                                 z3="1.28423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.437732"
                                 y3="-1.316922"
                                 z3="-1.364967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H11ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.58289999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6,13-14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.975879 0.000000 8.724041 4.714662 0.000000 6.916485 3.570930 2.383161 0.000000 7.713772 2.373195 2.394525 2.240729 0.000000 6.183869 2.521550 3.622327 1.475504 2.370728 0.000000 6.908474 3.103823 4.610305 2.514391 3.459729 1.564083 0.000000 4.642271 3.128411 4.639250 2.518980 3.440546 1.541849 2.577005 0.000000 6.869609 1.252231 3.558781 2.348908 1.394336 1.567788 2.545894 2.539898 0.000000 7.798664 3.570664 1.251910 1.389006 1.433528 2.407470 3.493453 3.501818 2.362892 0.000000 6.879822 4.587769 5.319422 3.117518 4.716570 2.598471 1.541612 3.127445 3.949213 4.365094 0.000000 4.107820 4.347266 4.728573 2.869184 4.127031 2.582258 3.712321 1.415280 3.606764 3.829109 3.872097 0.000000 4.106791 3.158084 5.907870 3.830618 4.321222 2.558899 3.104301 1.419530 3.130267 4.713493 3.698578 2.441087 0.000000 2.793923 5.317099 6.035544 4.282006 5.388756 3.883800 4.878725 2.461703 4.788019 5.187883 4.891119 1.413692 2.828449 0.000000 2.794843 4.386648 7.000594 4.979387 5.535422 3.865221 4.428757 2.461323 4.433236 5.871839 4.754073 2.826460 1.410714 2.458003 0.000000 1.823609 5.313157 7.035620 5.137656 5.967371 4.360346 5.144549 2.818686 5.101928 6.048569 5.242032 2.426970 2.427716 1.406367 1.408629 0.000000 6.742059 2.843423 5.487378 3.438346 3.944840 2.173736 1.104816 2.797765 2.753768 4.303843 2.186300 4.117526 2.784117 5.093380 4.081988 5.055048 0.000000 7.977494 3.269326 4.363407 2.719264 3.330927 2.177458 1.106947 3.511479 2.699255 3.374669 2.185782 4.600832 4.098501 5.856858 5.466288 6.193723 1.774509 0.000000 7.097007 4.533971 2.702647 1.017948 3.209719 2.213656 2.886838 3.001425 3.338558 2.102696 2.972646 3.041828 4.356692 4.393228 5.392223 5.384017 3.919737 3.107716 0.000000 8.424499 2.739635 2.713794 3.212912 1.020417 3.363769 4.372620 4.353874 2.145835 2.154987 5.688471 5.007428 5.116078 6.197544 6.281388 6.734791 4.760023 4.125283 4.140161 0.000000 5.933565 4.882332 5.846736 3.509579 5.185824 2.859335 2.200443 2.797727 4.310383 4.854927 1.104187 3.363235 3.209858 4.140345 4.016959 4.399008 2.566027 3.112375 3.336196 6.186060 0.000000 7.363464 5.161034 4.848224 2.862879 4.768039 2.904606 2.208120 3.566957 4.304327 4.096142 1.106544 4.011157 4.439344 5.118642 5.462953 5.728691 3.117258 2.543184 2.393694 5.740366 1.791227 0.000000 7.623361 5.205698 6.191763 4.112829 5.542049 3.548121 2.183461 4.110556 4.728050 5.270560 1.104218 4.925946 4.451158 5.858597 5.463202 6.069138 2.507524 2.530471 3.959788 6.462486 1.785457 1.776845 0.000000 4.960485 4.801112 4.040252 2.483370 4.003858 2.796250 3.995539 2.180195 3.838499 3.359665 4.068198 1.094383 3.437128 2.166620 3.920545 3.415174 4.637530 4.717355 2.441149 4.871847 3.732199 3.908040 5.163979 0.000000 4.959933 2.664385 6.213681 4.198512 4.346112 2.756157 2.933175 2.184091 2.995191 4.969790 3.777422 3.436335 1.094498 3.922411 2.165162 3.416686 2.266191 3.805960 4.826325 5.060113 3.492655 4.666760 4.337674 4.347806 0.000000 2.924727 6.295931 6.431407 4.908413 6.112418 4.765488 5.798531 3.454113 5.684091 5.750277 5.678632 2.184871 3.922128 1.093711 3.446876 2.176379 6.107962 6.739926 4.876527 6.888204 4.913145 5.752243 6.656476 2.502094 5.015971 0.000000 2.924306 4.864958 7.975269 5.960041 6.339314 4.739694 5.122758 3.454216 5.149924 6.814717 5.472426 3.919946 2.181506 3.445969 1.093571 2.177700 4.574098 6.134692 6.409556 7.020092 4.732306 6.290496 6.036694 5.013902 2.500009 4.345717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8659543 0.2500975 0.2415305</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 38043 LenC2= 6813 LenP2D= 22939.</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= 190 RedAO= T EigKep= 7.47D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 184 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">-1144.47367397217</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.32879320649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.144880765684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.72850733210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399714125612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.80112724948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072619917379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.84266060207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041533352586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85411942136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011458819294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85495386703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000834445671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85498892568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035058649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85499525244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006326761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514548820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150235760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514546515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514576054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514601043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514602902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514603095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514603110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514603116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85514603115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1144.85514603</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.141031799711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.048575527793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583559767636e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   402653184 MDV=   237894416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894416 LenY=   237857875</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.86959739e-03 -8.16179253e-01 7.35538510e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045683496 0.008444387 -0.001263409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023120341 -0.041946824 -0.058578899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048942435 0.046358151 0.018974773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415994 -0.011056685 -0.023229062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014959627 -0.005699164 0.018360816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013188093 0.012435820 -0.002277415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003251743 -0.012644088 -0.006375593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004809233 -0.002495607 -0.002280790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033024117 0.045775077 0.053497482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047511431 -0.042078189 -0.013773834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005228541 -0.004235160 0.005234906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003985175 0.004430698 0.005666589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003007818 -0.008576120 -0.005383499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000196194 0.004854980 0.005049536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002152011 -0.003887251 -0.004668263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021887104 -0.004338447 0.000234487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000163307 0.003784360 0.001502422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000673294 0.002529676 -0.000799026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003410325 0.004079803 0.005586926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002089558 0.000500333 -0.001805421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003348305 0.000837964 -0.000414478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003993196 0.004151978 0.005140411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001681738 -0.003579716 0.001000982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002563020 0.000879423 0.000070067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220937 0.000677080 0.000516899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001800494 0.001531857 0.001307476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001910572 -0.000734334 -0.001294082</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058578899</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017892631</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">-1144.87015674223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87017911410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022371861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87017674917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002364925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027934307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102593897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027897215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000370914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027958300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027971196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027974377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027974452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027974461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027974462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87027974462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1144.87027974</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.140314824049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.019770347958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.569513936414e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   402653184 MDV=   237894416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894416 LenY=   237857875</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=  18145 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="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-100.710054 -18.774732 -18.761828 -14.065105 -14.050879 -10.056143 -10.038025 -9.993412 -9.978546 -9.943083 -9.933125 -9.932143 -9.931960 -9.928753 -9.927018 -9.907307 -9.189059 -7.014821 -7.001122 -7.000723 -1.002577 -0.977501 -0.914683 -0.849456 -0.820460 -0.777778 -0.741115 -0.702613 -0.691392 -0.657530 -0.613763 -0.593550 -0.578801 -0.568804 -0.542059 -0.499083 -0.477267 -0.470965 -0.444360 -0.438578 -0.429220 -0.421220 -0.409089 -0.399860 -0.392114 -0.387896 -0.378778 -0.369143 -0.359005 -0.346553 -0.341506 -0.335716 -0.327734 -0.320279 -0.297457 -0.275760 -0.263791 -0.255804 -0.250336 -0.243980 -0.235357 -0.225758 -0.076813 -0.062622 -0.054928 -0.021756 -0.006261 0.029479 0.054317 0.070910 0.080352 0.084358 0.092142 0.096181 0.122681 0.124543 0.128297 0.134751 0.139096 0.148575 0.153207 0.157007 0.174032 0.183700 0.189927 0.195546 0.198005 0.218644 0.219349 0.230048 0.235255 0.244721 0.264183 0.277823 0.281956 0.283361 0.291945 0.296183 0.316057 0.320421 0.332299 0.334973 0.339296 0.351369 0.357574 0.365372 0.372078 0.383768 0.390702 0.396716 0.412923 0.422292 0.432349 0.434925 0.450619 0.457329 0.470324 0.476357 0.480250 0.508820 0.521211 0.531049 0.549280 0.556501 0.564745 0.589422 0.600326 0.618716 0.631077 0.652159 0.674795 0.683652 0.689645 0.702280 0.735010 0.746327 0.776636 0.777085 0.784102 0.793294 0.808846 0.848522 0.855443 0.863668 0.878927 0.887209 0.903859 0.928384 0.962513 0.965679 0.974011 0.999354 1.018543 1.048721 1.071612 1.080425 1.098038 1.103803 1.131298 1.176820 1.182422 1.216160 1.254489 1.322596 1.336888 1.432520 1.465940 1.500833 1.626765 1.702351 5.868383 5.899738 5.903626 8.797635 22.269149 22.371222 22.437427 22.523705 22.549902 22.554057 22.616154 22.637160 22.669230 22.683898 22.761690 31.435340 31.503786 41.517825 41.536526 217.698983</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">137.016893 29.117015 29.117648 22.043398 22.044574 15.959136 15.956166 15.958066 15.956538 15.954566 15.954676 15.954463 15.954666 15.954283 15.957467 15.957132 21.398099 20.479081 20.497514 20.497623 2.235187 2.628994 2.269668 2.026733 1.867504 2.197714 1.766990 1.622686 1.733954 1.820775 1.643344 1.656242 1.537583 1.526621 1.565000 1.306452 1.640192 1.494851 1.256250 1.602888 1.503285 1.206540 1.291288 1.222879 2.066342 1.808200 2.269504 1.536754 1.223217 1.536029 1.478998 1.368838 1.381818 1.210144 1.777855 2.380122 2.129258 2.101974 1.373186 2.012285 2.128210 2.022051 2.046529 1.401220 1.796501 2.660353 2.331139 1.461466 1.467639 1.687672 1.290852 1.762941 1.234087 1.307277 1.468725 1.331340 1.380919 1.358057 1.826879 1.279325 1.330491 1.195071 1.255039 1.533787 1.655637 1.222373 1.712818 1.811207 1.300207 1.403057 1.692942 1.529152 1.666760 1.450770 1.383028 1.534566 1.533606 1.459321 1.764471 1.423068 1.803967 1.914935 1.803643 2.278628 1.992866 2.409377 1.952250 2.118028 1.978506 1.719322 2.070541 2.091747 2.177828 2.009245 1.937953 2.108422 2.445796 2.839092 2.642593 2.382397 2.413947 2.296222 2.018167 1.992233 2.146151 2.170089 3.277848 2.646704 2.326965 2.472448 2.525685 2.609836 2.847308 2.539719 2.631922 2.490316 2.668776 2.755916 2.668732 2.726166 2.741156 2.868138 2.743308 2.697726 2.795549 2.855529 2.833818 2.961424 2.942221 3.037771 3.020246 2.932768 3.008550 2.938130 2.750273 3.022175 2.631046 3.030585 2.789769 2.610449 3.208307 2.800449 2.840315 2.782767 2.878709 3.280008 3.688877 3.694472 5.109462 5.190633 16.518996 16.515078 16.580084 34.859006 57.407533 57.396646 57.401632 57.405442 57.410175 57.407744 57.403792 57.380863 57.397017 57.398054 57.383333 80.072998 80.075873 105.846620 105.842234 561.916742</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.140314824049D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1865.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 13:41:24 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O N N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.005792 -0.175765 -0.185828 -0.449079 -0.428726 0.061345 -0.393609 0.455657 0.168669 0.153097 -0.709753 -0.387951 -0.343198 -0.207237 -0.241104 -0.162005 0.232672 0.227548 0.316624 0.347648 0.248250 0.200032 0.237602 0.250324 0.276112 0.256964 0.257502</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-10.05614 -10.03802 -9.99341 -9.97855 -9.94308 -9.93313 -9.93214 -9.93196 -9.92875 -9.92702 -9.90731 -9.18906 -7.01482 -7.00112 -7.00072 -1.00258 -0.97750 -0.91468 -0.84946 -0.82046 -0.77778 -0.74112 -0.70261 -0.69139 -0.65753 -0.61376 -0.59355 -0.57880 -0.56880 -0.54206 -0.49908 -0.47727 -0.47097 -0.44436 -0.43858 -0.42922 -0.42122 -0.40909 -0.39986 -0.39211 -0.38790 -0.37878 -0.36914 -0.35900 -0.34655 -0.34151 -0.33572 -0.32773 -0.32028 -0.29746 -0.27576 -0.26379 -0.25580 -0.25034 -0.24398 -0.23536 -0.22576</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.07681 -0.06262 -0.05493 -0.02176 -0.00626 0.02948 0.05432 0.07091 0.08035 0.08436 0.09214 0.09618 0.12268 0.12454 0.12830 0.13475 0.13910 0.14858 0.15321 0.15701 0.17403 0.18370 0.18993 0.19555 0.19801 0.21864 0.21935 0.23005 0.23525 0.24472 0.26418 0.27782 0.28196 0.28336 0.29194 0.29618 0.31606 0.32042 0.33230 0.33497 0.33930 0.35137 0.35757 0.36537 0.37208 0.38377 0.39070 0.39672 0.41292 0.42229 0.43235 0.43492 0.45062 0.45733 0.47032 0.47636 0.48025 0.50882 0.52121 0.53105 0.54928 0.55650 0.56474 0.58942 0.60033 0.61872 0.63108 0.65216 0.67479 0.68365 0.68964 0.70228 0.73501 0.74633 0.77664 0.77708 0.78410 0.79329 0.80885 0.84852 0.85544 0.86367 0.87893 0.88721 0.90386 0.92838 0.96251 0.96568 0.97401 0.99935 1.01854 1.04872 1.07161 1.08043 1.09804 1.10380 1.13130 1.17682 1.18242 1.21616 1.25449 1.32260 1.33689 1.43252 1.46594 1.50083 1.62677 1.70235 5.86838 5.89974 5.90363 8.79764 22.26915 22.37122 22.43743 22.52371 22.54990 22.55406 22.61615 22.63716 22.66923 22.68390 22.76169 31.43534 31.50379 41.51783 41.53653 217.69898</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">16  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74383 1.22402 0.97460 1.01039 1.08835 0.92778 1.78255 1.80220 1.80276 0.22886 0.22751 0.22764 0.66644 0.91459 0.91993 0.57668 0.95667 0.97578 1.13253 0.85914 0.97698 0.85577 1.15738 1.10107 1.11581 0.39152 0.35160 0.26978 1.13253 0.85918 0.97759 0.84125 1.07285 1.04373 1.26313 0.31674 0.30352 0.41369 1.15909 0.83118 0.81208 0.75712 1.06507 1.08015 0.98529 0.27769 0.28923 0.19441 1.15917 0.83108 0.83115 0.71471 1.06815 1.06334 0.99062 0.28892 0.27059 0.17918 1.17438 0.81381 0.72780 0.61286 0.87033 0.85735 0.83268 0.01534 0.02536 -0.01513 1.17431 0.81419 0.72581 0.63830 0.92910 0.83783 0.88726 0.18324 0.09319 0.09897 1.17438 0.81389 0.75085 0.42807 0.87354 0.87508 0.83804 -0.17621 -0.10069 0.07020 1.17455 0.81400 0.78942 0.25136 0.79072 0.78772 0.89903 0.11822 0.09518 0.11200 1.17449 0.81440 0.79211 0.12745 0.83300 0.82880 0.83450 0.12230 0.11233 0.20268 1.17423 0.81436 0.72254 0.69680 0.92461 0.92245 0.86439 0.21282 0.23438 0.13383 1.17438 0.81402 0.75097 0.56244 0.91894 0.87068 0.82448 0.08860 0.16022 0.23388 1.17437 0.81401 0.75308 0.55729 0.91060 0.87967 0.82595 0.01962 0.22110 0.18702 1.17438 0.81408 0.75300 0.52573 0.90805 0.88207 0.82692 -0.00595 0.16181 0.16502 1.17438 0.81406 0.75252 0.53586 0.92679 0.86137 0.82946 0.07248 0.08743 0.17633 1.17452 0.81398 0.75120 0.65472 0.75583 0.90138 0.87290 -0.04137 0.07790 0.15329 0.51206 0.25660 0.51219 0.26320 0.48781 0.18257 0.48140 0.16586 0.50893 0.24964 0.51159 0.28781 0.50942 0.25588 0.51395 0.23379 0.51187 0.22600 0.51120 0.23093 0.51111 0.23140</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O N N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.050563 -0.211580 -0.224209 -0.451311 -0.396901 0.085217 -0.382197 0.452846 0.167783 0.157949 -0.700398 -0.398603 -0.342714 -0.205102 -0.230681 -0.114346 0.231343 0.224605 0.329620 0.352747 0.241429 0.200599 0.234705 0.252259 0.262137 0.257869 0.257499</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.61129680e-02 -7.99978444e-01 7.70630394e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1172 -2.0333 1.9587</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8258</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8397 -101.0356 -100.2330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7272 2.0987 -3.7449</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1369 4.6672 5.4697 5.7272 2.0987 -3.7449</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-108.5928 -16.0466 20.9965 -6.3288 -40.7069 -30.6884 -39.7880 16.5488 0.8786 30.1879</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4679.5673 -961.7485 -787.6096 14.5512 98.0333 -11.5669 -0.1995 -16.1891 -18.2931 -951.4968 -799.3135 -278.2101 -28.0955 19.9083 -58.7464</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">-1144.8702797</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.475E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.239E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.5365302,3.4699231,4.0666071,4.2580007,1.5603674,-2.7842495</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H11Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.046113 -0.7999784 0.7706304</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="5.0546543"
                        y3="0.75601919"
                        z3="-0.08432384">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000086886 -0.000022122 -0.000005881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000046499 -0.000101089 -0.000151581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000152253 0.000153885 0.000067732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000047482 -0.000030381 -0.000054556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000030111 -0.000014248 0.000048572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000032153 0.000015398 0.000069589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002876 -0.000018164 -0.000030906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022684 0.000009011 0.000000095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000134826 0.000148559 0.000103840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000184872 -0.000172120 -0.000084496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000031498 -0.000008726 0.000030043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015843 -0.000003743 0.000003755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000069137 -0.000026708 -0.000004966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000078438 -0.000039085 -0.000036635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000116562 -0.000002950 0.000020212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000208447 0.000048116 -0.000007747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004754 0.000018768 0.000021508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012671 0.000002195 0.000015093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004409 0.000008282 0.000028835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000037 -0.000006216 -0.000011385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011057 0.000015419 -0.000003816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006852 0.000008224 0.000009812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009159 0.000003494 -0.000013928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002578 0.000013371 0.000000491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004199 0.000003395 -0.000004197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006826 0.000011002 0.000008799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005938 -0.000013567 -0.000018280</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.3142512"
                        y3="-0.96942447"
                        z3="-2.34767711"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.55638391"
                        y3="2.00988577"
                        z3="0.53755985"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.78582816"
                        y3="0.45477216"
                        z3="0.89282027"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.578783"
                        y3="0.67264621"
                        z3="-1.19155528"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.99403372"
                        y3="-0.51486116"
                        z3="0.11180446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.25218639"
                        y3="-1.98302105"
                        z3="0.58532306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50916216"
                        y3="-0.17472625"
                        z3="0.06698141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61620777"
                        y3="-0.32852852"
                        z3="-1.31512878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.73038375"
                        y3="1.15231648"
                        z3="0.15080715"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.75794752"
                        y3="-2.26480301"
                        z3="2.01811508"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.04119659"
                        y3="0.93010015"
                        z3="0.77360372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.38502168"
                        y3="-0.97894261"
                        z3="-0.70837022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4241186"
                        y3="1.22080922"
                        z3="0.73436873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.76669361"
                        y3="-0.69919312"
                        z3="-0.76162936"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.26789813"
                        y3="0.39530722"
                        z3="-0.03012414"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.75666937"
                        y3="-2.66181914"
                        z3="-0.13183444"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.33890963"
                        y3="-2.18014763"
                        z3="0.51111972"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.75358563"
                        y3="0.53395089"
                        z3="1.90717214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.15451564"
                        y3="1.0223586"
                        z3="-1.95802993"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.32389122"
                        y3="-2.06789839"
                        z3="2.11853009"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.29266322"
                        y3="-1.65150762"
                        z3="2.76804067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.93610353"
                        y3="-3.32251517"
                        z3="2.28041805"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.37850115"
                        y3="1.58373272"
                        z3="1.34916668"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.98747299"
                        y3="-1.80900439"
                        z3="-1.30072058"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.83120986"
                        y3="2.07411669"
                        z3="1.28423027"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.43773215"
                        y3="-1.31692174"
                        z3="-1.36496669"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.58289999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6,13-14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H11ClN2O2)]</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="5.05465"
                        y3="0.75602"
                        z3="-0.08432"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31425"
                        y3="-0.96942"
                        z3="-2.34768"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.55638"
                        y3="2.00989"
                        z3="0.53756"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.78583"
                        y3="0.45477"
                        z3="0.89282"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.57878"
                        y3="0.67265"
                        z3="-1.19156"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.99403"
                        y3="-0.51486"
                        z3="0.1118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.25219"
                        y3="-1.98302"
                        z3="0.58532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.50916"
                        y3="-0.17473"
                        z3="0.06698"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61621"
                        y3="-0.32853"
                        z3="-1.31513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.73038"
                        y3="1.15232"
                        z3="0.15081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.75795"
                        y3="-2.2648"
                        z3="2.01811"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0412"
                        y3="0.9301"
                        z3="0.7736"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.38502"
                        y3="-0.97894"
                        z3="-0.70837"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.42412"
                        y3="1.22081"
                        z3="0.73437"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.76669"
                        y3="-0.69919"
                        z3="-0.76163"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2679"
                        y3="0.39531"
                        z3="-0.03012"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.75667"
                        y3="-2.66182"
                        z3="-0.13183"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.33891"
                        y3="-2.18015"
                        z3="0.51112"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.75359"
                        y3="0.53395"
                        z3="1.90717"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.15452"
                        y3="1.02236"
                        z3="-1.95803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.32389"
                        y3="-2.0679"
                        z3="2.11853"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.29266"
                        y3="-1.65151"
                        z3="2.76804"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9361"
                        y3="-3.32252"
                        z3="2.28042"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3785"
                        y3="1.58373"
                        z3="1.34917"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.98747"
                        y3="-1.8090"
                        z3="-1.30072"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.83121"
                        y3="2.07412"
                        z3="1.28423"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.43773"
                        y3="-1.31692"
                        z3="-1.36497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C11H11ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">227.58289999999988</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/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6,13-14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/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-9170.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=000237914-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237914</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000228 0.000073 0.046752 0.016461</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.910448e-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">1165.0713346185</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="5.054654"
                                 y3="0.756019"
                                 z3="-0.084324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.314251"
                                 y3="-0.969424"
                                 z3="-2.347677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.556384"
                                 y3="2.009886"
                                 z3="0.53756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.785828"
                                 y3="0.454772"
                                 z3="0.89282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.578783"
                                 y3="0.672646"
                                 z3="-1.191555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.994034"
                                 y3="-0.514861"
                                 z3="0.111804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.252186"
                                 y3="-1.983021"
                                 z3="0.585323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.509162"
                                 y3="-0.174726"
                                 z3="0.066981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.616208"
                                 y3="-0.328529"
                                 z3="-1.315129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.730384"
                                 y3="1.152316"
                                 z3="0.150807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.757948"
                                 y3="-2.264803"
                                 z3="2.018115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.041197"
                                 y3="0.9301"
                                 z3="0.773604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.385022"
                                 y3="-0.978943"
                                 z3="-0.70837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.424119"
                                 y3="1.220809"
                                 z3="0.734369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.766694"
                                 y3="-0.699193"
                                 z3="-0.761629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.267898"
                                 y3="0.395307"
                                 z3="-0.030124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.756669"
                                 y3="-2.661819"
                                 z3="-0.131834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.33891"
                                 y3="-2.180148"
                                 z3="0.51112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.753586"
                                 y3="0.533951"
                                 z3="1.907172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.154516"
                                 y3="1.022359"
                                 z3="-1.95803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.323891"
                                 y3="-2.067898"
                                 z3="2.11853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.292663"
                                 y3="-1.651508"
                                 z3="2.768041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.936104"
                                 y3="-3.322515"
                                 z3="2.280418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.378501"
                                 y3="1.583733"
                                 z3="1.349167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.987473"
                                 y3="-1.809004"
                                 z3="-1.300721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.83121"
                                 y3="2.074117"
                                 z3="1.28423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.437732"
                                 y3="-1.316922"
                                 z3="-1.364967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H11ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.58289999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6,13-14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 6.975878 0.000000 8.724041 4.714662 0.000000 6.916484 3.570930 2.383161 0.000000 7.713772 2.373195 2.394526 2.240729 0.000000 6.183868 2.521550 3.622327 1.475504 2.370727 0.000000 6.908473 3.103823 4.610305 2.514391 3.459729 1.564083 0.000000 4.642271 3.128411 4.639250 2.518979 3.440546 1.541849 2.577005 0.000000 6.869609 1.252230 3.558781 2.348908 1.394336 1.567788 2.545893 2.539898 0.000000 7.798664 3.570663 1.251911 1.389006 1.433528 2.407470 3.493453 3.501817 2.362892 0.000000 6.879822 4.587768 5.319422 3.117517 4.716570 2.598472 1.541611 3.127445 3.949213 4.365094 0.000000 4.107820 4.347266 4.728573 2.869184 4.127031 2.582258 3.712321 1.415280 3.606765 3.829109 3.872097 0.000000 4.106790 3.158084 5.907870 3.830618 4.321223 2.558899 3.104300 1.419530 3.130268 4.713493 3.698578 2.441087 0.000000 2.793922 5.317099 6.035544 4.282006 5.388756 3.883801 4.878725 2.461704 4.788020 5.187884 4.891119 1.413692 2.828450 0.000000 2.794843 4.386649 7.000594 4.979387 5.535423 3.865222 4.428757 2.461323 4.433236 5.871839 4.754073 2.826460 1.410714 2.458002 0.000000 1.823608 5.313157 7.035620 5.137656 5.967371 4.360346 5.144548 2.818686 5.101928 6.048569 5.242032 2.426969 2.427716 1.406366 1.408629 0.000000 6.742058 2.843424 5.487378 3.438346 3.944840 2.173736 1.104816 2.797765 2.753768 4.303843 2.186299 4.117526 2.784117 5.093380 4.081988 5.055047 0.000000 7.977495 3.269327 4.363408 2.719264 3.330927 2.177458 1.106948 3.511480 2.699255 3.374669 2.185782 4.600833 4.098502 5.856859 5.466288 6.193723 1.774509 0.000000 7.097007 4.533971 2.702647 1.017948 3.209719 2.213656 2.886838 3.001425 3.338558 2.102695 2.972647 3.041829 4.356692 4.393229 5.392223 5.384017 3.919737 3.107716 0.000000 8.424499 2.739635 2.713794 3.212913 1.020417 3.363769 4.372621 4.353874 2.145836 2.154987 5.688471 5.007429 5.116079 6.197545 6.281389 6.734792 4.760024 4.125284 4.140161 0.000000 5.933565 4.882331 5.846736 3.509579 5.185823 2.859335 2.200442 2.797727 4.310383 4.854926 1.104188 3.363234 3.209858 4.140345 4.016959 4.399008 2.566026 3.112375 3.336196 6.186061 0.000000 7.363464 5.161034 4.848225 2.862880 4.768039 2.904607 2.208121 3.566957 4.304327 4.096143 1.106544 4.011157 4.439344 5.118642 5.462953 5.728691 3.117257 2.543184 2.393695 5.740367 1.791226 0.000000 7.623361 5.205698 6.191762 4.112828 5.542049 3.548121 2.183460 4.110556 4.728049 5.270559 1.104218 4.925946 4.451158 5.858597 5.463202 6.069138 2.507524 2.530471 3.959788 6.462486 1.785458 1.776844 0.000000 4.960485 4.801112 4.040252 2.483370 4.003858 2.796250 3.995539 2.180195 3.838500 3.359666 4.068198 1.094383 3.437128 2.166620 3.920545 3.415174 4.637530 4.717356 2.441149 4.871848 3.732199 3.908040 5.163979 0.000000 4.959932 2.664385 6.213681 4.198512 4.346112 2.756157 2.933175 2.184091 2.995191 4.969790 3.777422 3.436335 1.094498 3.922411 2.165162 3.416686 2.266191 3.805961 4.826326 5.060113 3.492656 4.666760 4.337675 4.347806 0.000000 2.924727 6.295930 6.431407 4.908413 6.112418 4.765489 5.798531 3.454113 5.684092 5.750278 5.678633 2.184871 3.922128 1.093711 3.446875 2.176379 6.107962 6.739927 4.876528 6.888204 4.913145 5.752243 6.656477 2.502094 5.015971 0.000000 2.924306 4.864958 7.975269 5.960040 6.339314 4.739695 5.122758 3.454216 5.149924 6.814717 5.472427 3.919946 2.181506 3.445969 1.093571 2.177700 4.574097 6.134693 6.409556 7.020092 4.732306 6.290496 6.036694 5.013902 2.500008 4.345717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H11ClN2O2</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="4.773939"
                                 y3="-0.54712"
                                 z3="0.072196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.666022"
                                 y3="0.863616"
                                 z3="2.35246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.77271"
                                 y3="-2.17384"
                                 z3="-0.573931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.072871"
                                 y3="-0.537054"
                                 z3="-0.907009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.856007"
                                 y3="-0.817531"
                                 z3="1.173591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.325171"
                                 y3="0.456354"
                                 z3="-0.112529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.64814"
                                 y3="1.917745"
                                 z3="-0.566823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.191636"
                                 y3="0.182751"
                                 z3="-0.070861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.938894"
                                 y3="0.223681"
                                 z3="1.311257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.985738"
                                 y3="-1.285631"
                                 z3="-0.175132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.166465"
                                 y3="2.24016"
                                 z3="-1.99532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.772441"
                                 y3="-0.887895"
                                 z3="-0.791555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.030669"
                                 y3="1.01473"
                                 z3="0.715842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.166899"
                                 y3="-1.117392"
                                 z3="-0.754929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.423387"
                                 y3="0.795939"
                                 z3="0.766635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.97294"
                                 y3="-0.265432"
                                 z3="0.02117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.183485"
                                 y3="2.608318"
                                 z3="0.159691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.74257"
                                 y3="2.065412"
                                 z3="-0.490994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.036832"
                                 y3="-0.601275"
                                 z3="-1.92229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.415873"
                                 y3="-1.202595"
                                 z3="1.934858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.076917"
                                 y3="2.092845"
                                 z3="-2.097361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.673179"
                                 y3="1.613713"
                                 z3="-2.75377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.391349"
                                 y3="3.292299"
                                 z3="-2.243773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.139611"
                                 y3="-1.562631"
                                 z3="-1.376305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.596458"
                                 y3="1.818393"
                                 z3="1.318761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.611662"
                                 y3="-1.944417"
                                 z3="-1.315661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.066137"
                                 y3="1.434812"
                                 z3="1.37869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H11ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">227.58289999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6,13-14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8659543 0.2500975 0.2415305</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= 7503 NPrTT= 38043 LenC2= 6813 LenP2D= 22939.</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= 190 RedAO= T EigKep= 7.47D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27.</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">-1144.49347403327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.23971439775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.253759635515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.72221889268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.482504494927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.83610128340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113882390726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.85731900969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021217726291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.86942566673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012106657037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87019705409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000771387361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87022776552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030711426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87024179986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014034344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028153743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039737569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028060469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000932740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028187866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001273965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028187259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028191676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028192009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028192017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028192022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.87028192027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1144.87028192</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.140314875546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.019770508024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.569514015939e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   402653184 MDV=   237894104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894104 LenY=   237857563</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=  18145 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652720 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=168121559.</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= 18145 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 3.16D+02 7.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 6.79D+01 1.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 5.67D-01 1.25D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 7.06D-04 3.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 1.47D-07 2.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 2.01D-11 4.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 2.94D-15 7.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 401 with 84 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 143.26 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">192.986 7.780 124.212 4.023 18.813 112.567</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">327.437 28.085 242.725 17.911 76.019 214.764</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">PT1516.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 13:47:56 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-100.71005 -18.77473 -18.76183 -14.06510 -14.05089 -10.05614 -10.03802 -9.99341 -9.97854 -9.94308 -9.93312 -9.93214 -9.93196 -9.92875 -9.92702 -9.90731 -9.18906 -7.01482 -7.00112 -7.00072 -1.00258 -0.97750 -0.91468 -0.84946 -0.82046 -0.77778 -0.74112 -0.70261 -0.69139 -0.65753 -0.61376 -0.59355 -0.57880 -0.56880 -0.54206 -0.49908 -0.47727 -0.47097 -0.44436 -0.43858 -0.42922 -0.42122 -0.40909 -0.39986 -0.39211 -0.38790 -0.37878 -0.36914 -0.35900 -0.34655 -0.34151 -0.33572 -0.32773 -0.32028 -0.29746 -0.27576 -0.26379 -0.25580 -0.25034 -0.24398 -0.23535 -0.22576</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.07681 -0.06262 -0.05493 -0.02175 -0.00626 0.02948 0.05432 0.07092 0.08035 0.08436 0.09214 0.09619 0.12267 0.12455 0.12830 0.13475 0.13909 0.14857 0.15321 0.15701 0.17403 0.18369 0.18993 0.19553 0.19801 0.21866 0.21939 0.23005 0.23526 0.24471 0.26418 0.27782 0.28196 0.28336 0.29195 0.29619 0.31606 0.32043 0.33230 0.33498 0.33932 0.35138 0.35760 0.36538 0.37209 0.38377 0.39070 0.39673 0.41293 0.42231 0.43234 0.43494 0.45064 0.45733 0.47032 0.47635 0.48026 0.50883 0.52122 0.53105 0.54928 0.55654 0.56474 0.58942 0.60033 0.61871 0.63109 0.65216 0.67480 0.68365 0.68965 0.70228 0.73502 0.74633 0.77664 0.77709 0.78411 0.79329 0.80886 0.84853 0.85545 0.86367 0.87893 0.88721 0.90387 0.92840 0.96252 0.96568 0.97402 0.99936 1.01856 1.04872 1.07162 1.08043 1.09803 1.10381 1.13130 1.17682 1.18241 1.21616 1.25448 1.32260 1.33689 1.43253 1.46594 1.50084 1.62675 1.70235 5.86838 5.89973 5.90363 8.79764 22.26915 22.37122 22.43743 22.52371 22.54990 22.55406 22.61616 22.63716 22.66923 22.68390 22.76169 31.43534 31.50378 41.51783 41.53653 217.69899</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O N N C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.050567 -0.211596 -0.224201 -0.451347 -0.396936 0.085277 -0.382138 0.452888 0.167845 0.157900 -0.700482 -0.398726 -0.342676 -0.205074 -0.230690 -0.114334 0.231337 0.224607 0.329629 0.352743 0.241446 0.200619 0.234723 0.252277 0.262118 0.257853 0.257507</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.050567 -0.211596 -0.224201 -0.121719 -0.044193 0.085277 0.073806 0.452888 0.167845 0.157900 -0.023695 -0.146449 -0.080558 0.052779 0.026817 -0.114334</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">-8.13556427e-02 8.07305063e-01 -7.59978536e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92986146e+02 7.77992800e+00 1.24212285e+02 4.02301990e+00 1.88134946e+01 1.12567205e+02</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">-11.9862 -0.0018 -0.0012 -0.0010 3.1041 7.5119 34.1966 48.6377 64.0371</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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="75">33.6263 48.6324 64.0312 93.8955 133.3005 147.5256 163.2317 174.4258 223.8488 264.3375 283.2713 307.6436 328.7281 360.4602 399.3546 409.3703 450.0967 480.9292 501.9185 542.7489 602.9939 617.7665 625.1083 639.1266 666.8519 696.9439 718.2193 733.6474 741.6171 781.4595 827.2144 832.4007 900.0215 946.7957 960.3132 967.5744 977.2368 999.2393 1017.6623 1074.8137 1077.6983 1094.2635 1109.5330 1145.5201 1191.0315 1199.9207 1209.3722 1283.9845 1297.1882 1304.6338 1313.9456 1333.9995 1359.0352 1368.2041 1391.8790 1395.7578 1465.2942 1476.2049 1480.0145 1484.1113 1584.7439 1598.0269 1680.8198 1724.1485 2982.9248 3002.2390 3056.3689 3078.6379 3091.7915 3150.3918 3153.7953 3172.7889 3176.8271 3585.8355 3605.4224</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.2715 6.8603 6.0347 3.1398 4.7442 5.0389 7.5983 2.2852 1.8236 9.2574 3.0869 4.2386 5.6562 4.1366 6.4336 2.9468 5.4942 1.3720 2.3610 3.8328 8.7716 4.2421 6.5244 1.6702 2.5219 5.5603 4.5908 6.1771 3.8552 1.3706 1.4726 1.3243 2.7284 1.5342 2.6573 1.4500 2.5161 4.1702 2.1743 3.1701 3.0661 1.9296 1.5398 2.4529 1.1264 3.6438 3.1015 1.4004 1.2611 2.9506 1.8672 1.7602 1.7174 6.2348 3.2815 1.2482 1.0755 2.2998 1.0551 1.0474 7.5763 6.1927 8.7015 9.4607 1.0372 1.0623 1.0985 1.0990 1.1005 1.0883 1.0888 1.0960 1.0971 1.0803 1.0796</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0028 0.0096 0.0146 0.0163 0.0497 0.0646 0.1193 0.0410 0.0538 0.3811 0.1459 0.2364 0.3601 0.3167 0.6045 0.2910 0.6558 0.1870 0.3504 0.6652 1.8791 0.9539 1.5021 0.4020 0.6608 1.5913 1.3952 1.9589 1.2493 0.4931 0.5937 0.5407 1.3022 0.8103 1.4438 0.7998 1.4157 2.4533 1.3267 2.1577 2.0981 1.3613 1.1169 1.8964 0.9415 3.0911 2.6727 1.3603 1.2503 2.9590 1.8994 1.8455 1.8689 6.8766 3.7456 1.4327 1.3605 2.9528 1.3617 1.3592 11.2106 9.3174 14.4840 16.5700 5.4377 5.6412 6.0459 6.1370 6.1982 6.3637 6.3804 6.5003 6.5235 8.1839 8.2687</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.1492 0.1653 0.5394 0.3094 0.1457 1.3807 2.8345 1.4174 0.7393 1.7355 0.9727 3.3892 4.9451 0.8298 12.7658 1.4497 7.2203 120.6325 28.3430 7.8983 11.3119 11.8998 3.7867 119.8835 21.2702 1.0954 19.4351 60.8635 10.3109 24.3137 39.5435 19.2614 21.9468 4.2242 7.0634 1.6968 23.3378 42.9706 6.2498 29.7129 18.7974 6.0241 7.2928 7.1015 1.1452 19.3745 76.2925 29.8102 0.8557 200.2354 16.1211 45.4992 8.3733 8.6040 13.2857 11.8315 13.0412 79.5183 11.0762 8.2634 4.3236 12.5440 485.0994 465.6939 24.8981 19.8508 3.0504 37.7283 38.4225 2.5449 2.0227 4.8932 0.4430 79.3622 35.1351</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.03 0.07 -0.05 -0.05 0.06 -0.01 -0.08 0.04 0.04 0.00 -0.05 0.03 -0.07 0.06 0.02 0.01 -0.04 0.01 0.07 -0.04 -0.05 0.01 -0.06 0.04 -0.04 0.03 0.00 -0.05 0.02 0.03 0.10 -0.13 -0.07 0.04 0.07 -0.12 -0.03 -0.16 0.19 0.05 0.11 -0.15 -0.02 -0.13 0.17 0.02 0.01 0.00 0.11 -0.04 -0.08 0.08 0.01 -0.07 0.01 -0.07 0.03 -0.11 0.12 0.02 0.09 -0.20 -0.06 0.06 -0.14 -0.04 0.16 -0.13 -0.11 0.07 0.15 -0.24 -0.07 -0.28 0.32 0.08 0.22 -0.28 -0.05 -0.21 0.29 0.07 0.14 -0.10 -0.01 -0.11 0.04 -0.23 0.19 -0.11 0.04 -0.07 0.01 -0.17 0.06 -0.05 0.03 -0.09 0.04 0.05 -0.08 0.03 0.02 -0.08 0.08 -0.04 -0.06 0.02 -0.13 0.07 -0.05 0.13 -0.08 0.06 0.02 -0.16 0.20 0.03 0.03 -0.05 0.03 -0.12 0.17 0.04 0.09 -0.09 0.05 0.02 0.01 -0.01 -0.08 0.05 0.04 -0.09 -0.04 0.08 -0.06 0.01 -0.26 0.12 -0.08 0.14 -0.05 0.13 0.20 -0.09 0.02 0.12 -0.08 0.04 0.02 -0.25 0.31 0.04 0.09 -0.13 0.04 -0.17 0.25 0.05 0.19 -0.20 0.03 -0.01 0.15 0.22 -0.14 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                        x3="1.385022"
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                        id="a14"
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                        y3="1.220809"
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                        y3="1.583733"
                        z3="1.349167"/>
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                        z3="-1.300721"/>
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                        y3="2.074117"
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                        y3="-1.316922"
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               <bondArray>
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                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11ClN2O2/c1-2-11(9(15)13-10(16)14-11)7-3-5-8(12)6-4-7/h3-6,13-14H,2H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
