<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255921</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.71964"
                        y3="-0.97072"
                        z3="2.77669"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.97558"
                        y3="-0.54559"
                        z3="-1.6733"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.50311"
                        y3="-0.40116"
                        z3="-1.20694"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.73608"
                        y3="0.21442"
                        z3="-0.53091"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.39734"
                        y3="-0.58133"
                        z3="-2.03095"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.3809"
                        y3="0.58999"
                        z3="0.6614"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.62111"
                        y3="-0.04368"
                        z3="-0.96639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.75276"
                        y3="0.26384"
                        z3="0.36434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.38831"
                        y3="0.68571"
                        z3="-0.82594"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.06298"
                        y3="0.4680"
                        z3="0.33814"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.31098"
                        y3="0.17248"
                        z3="-0.12435"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14269"
                        y3="0.07098"
                        z3="-0.51158"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.49022"
                        y3="-0.46722"
                        z3="1.31759"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.73988"
                        y3="0.3468"
                        z3="-1.02001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4852"
                        y3="0.33957"
                        z3="-0.11735"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.36196"
                        y3="1.10268"
                        z3="1.54996"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.66035"
                        y3="1.46507"
                        z3="-1.86365"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.82947"
                        y3="-0.78885"
                        z3="1.12032"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.45085"
                        y3="-0.37875"
                        z3="-0.0651"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.73592"
                        y3="0.98051"
                        z3="1.10478"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.67937"
                        y3="1.3587"
                        z3="1.93343"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.21587"
                        y3="0.97338"
                        z3="1.5956"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.23854"
                        y3="0.65831"
                        z3="-1.93898"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.55118"
                        y3="1.40872"
                        z3="2.21885"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.10306"
                        y3="2.30963"
                        z3="-1.43485"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.32066"
                        y3="1.87019"
                        z3="-2.64058"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.91666"
                        y3="0.81886"
                        z3="-2.37377"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.3800"
                        y3="-1.35554"
                        z3="1.87136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.49769"
                        y3="-0.63055"
                        z3="-0.23972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.7780"
                        y3="1.1780"
                        z3="1.39624"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.88581"
                        y3="1.85377"
                        z3="2.88203"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.95422"
                        y3="-0.73441"
                        z3="-1.90868"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C14H11ClN2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.6137999999998</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/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,16,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,21,14,16,18,20,9,10,13,15,8,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s1s8;s9;s7s12;s10;s9;s13;s14s18;s15;s16s20;s6;s14;s16;s17;s17;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25056.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=000255921.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">000255921</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 16 16 16 16 14 14 12 12 12 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="32">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">3 0 0 0 0 2 2 0 0 0 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="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 10 12 13 14 14 15 16 16 17 17 17 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 12 32 11 7 7 8 11 22 15 9 13 14 17 11 12 16 15 18 19 23 20 21 24 25 26 27 19 28 29 21 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7252 1.3258 1.065 1.2402 1.2245 1.2134 1.441 1.3916 1.0232 1.469 1.4137 1.4096 1.4069 1.488 1.4795 1.4302 1.4003 1.4247 1.3914 1.3942 1.091 1.4026 1.3958 1.0947 1.099 1.0972 1.1095 1.3998 1.0901 1.0908 1.395 1.0999 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">12 8 8 11 4 4 5 6 6 9 8 8 14 11 11 12 3 3 6 2 2 10 1 1 8 9 9 19 7 7 12 10 10 21 9 9 9 25 25 26 13 13 19 14 14 18 15 15 21 16 16 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">32 11 22 22 5 15 15 9 13 13 14 17 17 12 16 16 6 10 10 10 15 15 8 18 18 19 23 23 12 20 20 21 24 24 25 26 27 26 27 27 19 28 28 18 29 29 21 30 30 20 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">113.3909 123.2056 115.2496 120.2609 124.9816 116.33 118.6883 122.2755 118.4258 119.2707 118.4338 121.568 119.9976 117.3816 124.0102 118.6078 120.8356 120.6063 118.527 123.6802 116.6734 119.6464 119.3169 118.8406 121.8411 121.3856 119.1129 119.5014 121.2996 118.9855 119.7149 121.4956 119.8254 118.6789 112.2405 113.1288 110.0911 107.3215 106.6851 107.0311 118.6597 120.5703 120.7683 120.4051 119.9936 119.6013 120.4039 118.8344 120.7617 120.1286 120.085 119.7864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">32 32 11 11 22 22 8 8 22 22 4 4 5 5 6 6 13 13 6 6 9 9 8 8 17 17 8 8 8 14 14 14 12 12 16 16 11 11 16 16 11 11 12 12 2 2 10 10 1 1 8 8 9 9 23 23 7 7 12 12 10 10 24 24 13 13 28 28 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 12 8 8 8 8 11 11 11 11 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">10 15 9 13 9 13 3 10 3 10 12 20 12 20 14 17 14 17 1 18 1 18 19 23 19 23 25 26 27 25 26 27 3 6 3 6 2 15 2 15 21 24 21 24 7 20 7 20 19 28 19 28 18 29 18 29 21 30 21 30 20 31 20 31 14 29 14 29 16 31 16 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">1.0153 -179.0503 61.9504 -119.9889 -130.9926 47.0681 -7.1572 174.8572 -173.5927 8.4217 179.0379 -0.8736 -1.0883 179.0002 178.5987 -1.6797 0.5539 -179.7246 1.3488 -178.2154 179.4692 -0.095 -0.4795 179.4081 179.7944 -0.3179 48.2338 169.8644 -70.4423 -132.0489 -10.4184 109.275 -0.2059 177.7845 179.5319 -2.4777 0.3328 -179.5998 -179.4197 0.6477 179.8525 -0.1613 -0.4127 179.5736 -0.3749 179.536 179.5623 -0.5268 179.9828 0.4535 -0.451 -179.9803 -0.0673 179.9027 -179.9545 0.0155 -179.9291 0.0986 0.1579 -179.8144 0.0461 179.9725 -179.9403 -0.0139 0.5308 -179.4393 -179.9408 0.089 0.0861 -179.8405 -179.9422 0.1312</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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11628 NPrTT= 59813 LenC2= 9821 LenP2D= 31459.</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= 240 RedAO= T EigKep= 4.38D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 31 out of a maximum of 167</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="90">0.00215 0.00433 0.00933 0.01242 0.01548 0.01590 0.01629 0.01664 0.01708 0.01859 0.01929 0.02006 0.02058 0.02071 0.02084 0.02104 0.02126 0.02128 0.02132 0.02140 0.02147 0.02157 0.02183 0.03082 0.04942 0.07285 0.07376 0.08556 0.10625 0.14797 0.15458 0.15699 0.15906 0.15948 0.15977 0.15998 0.16001 0.16010 0.16065 0.17520 0.20557 0.21524 0.22088 0.22338 0.22589 0.23844 0.23995 0.24668 0.24834 0.25012 0.25119 0.25250 0.26282 0.26841 0.30737 0.32561 0.33280 0.33719 0.33750 0.33926 0.34040 0.34271 0.34708 0.34727 0.34761 0.34845 0.35106 0.36714 0.37257 0.39004 0.39469 0.40121 0.41266 0.42433 0.43599 0.43770 0.44731 0.45017 0.45528 0.45826 0.45849 0.46415 0.48282 0.52116 0.54134 0.67262 0.73573 0.86421 0.95693 1.04681</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.53630628D-08.</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">0.00024335 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A49 A50 A51 A52 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="157">3.46566 2.56838 1.97690 2.44435 2.45233 2.42847 2.70422 2.61281 1.93471 2.79828 2.69928 2.68293 2.67990 2.85897 2.81510 2.73717 2.67934 2.70324 2.64944 2.66505 2.06992 2.66059 2.65947 2.07147 2.08862 2.08378 2.08773 2.67056 2.06560 2.06840 2.66440 2.06649 2.06575 1.86650 2.19240 2.00974 2.04187 2.16721 2.03597 2.07949 2.13861 2.06797 2.07472 2.05910 2.12750 2.09612 2.04494 2.15184 2.08639 2.11161 2.10414 2.06733 2.12081 2.10783 2.05407 2.07110 2.06758 2.14447 2.13027 2.06610 2.08666 2.12416 2.03840 2.12060 2.11927 2.10115 2.06256 1.94616 1.93091 1.93132 1.89085 1.86338 1.89916 2.06044 2.10164 2.12107 2.09609 2.10010 2.08687 2.09952 2.06215 2.12146 2.08524 2.10105 2.09687 -0.04262 3.13263 0.96672 -2.24158 -2.48255 0.59233 0.00549 3.13196 -2.82338 0.30309 2.64930 -0.49959 -0.52538 2.60892 3.12767 0.01887 0.05304 -3.05576 0.01655 -3.11718 3.09392 -0.03982 -0.02829 3.13265 3.08112 -0.04113 0.68701 2.79266 -1.38428 -2.42111 -0.31546 1.79078 0.09764 -3.02890 -3.04944 0.10721 -0.01227 3.09666 3.13460 -0.03965 -3.09019 0.07385 0.04578 -3.07335 -0.04028 3.10895 3.13372 -0.00024 -3.13483 0.01583 -0.00107 -3.13361 -0.01258 -3.13724 3.10944 -0.01522 -3.09872 0.03197 0.03560 -3.11690 -0.01052 3.13910 3.10910 -0.02447 0.02730 -3.13110 -3.12346 0.00133 -0.03030 3.10328 3.12257 -0.02703</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">-0.00004 -0.00005 0.00006 0.00010 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="157">0.00005 -0.00011 0.00023 0.00012 0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00006 0.00009 0.00002 0.00004 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00008 0.00002 -0.00004 0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00007 0.00003 0.00005 -0.00005 -0.00001 0.00006 0.00006 0.00001 -0.00007 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00007 -0.00001 0.00003 -0.00002 0.00010 0.00010 -0.00010 -0.00021 0.00013 0.00002 0.00009 0.00019 -0.00015 -0.00006 -0.00029 -0.00033 -0.00016 -0.00020 -0.00015 -0.00014 -0.00004 -0.00002 0.00013 0.00013 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00033 0.00036 0.00034 0.00035 0.00038 0.00036 -0.00012 -0.00021 -0.00019 -0.00028 -0.00008 -0.00008 -0.00002 -0.00002 0.00010 0.00011 0.00003 0.00004 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00006 0.00007 0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">-0.00016 -0.00005 0.00009 0.00007 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00012 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00009 0.00005 0.00000 -0.00004 0.00005 -0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00006 -0.00001 0.00006 -0.00005 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00009 0.00000 0.00009 0.00003 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00006 0.00008 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00007 -0.00003 0.00005 -0.00001 0.00008 0.00011 0.00007 0.00008 0.00003 -0.00009 0.00001 -0.00024 -0.00014 0.00009 0.00007 0.00000 -0.00001 -0.00005 -0.00007 0.00004 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00028 0.00027 0.00028 0.00026 0.00025 0.00027 0.00040 0.00044 0.00036 0.00040 -0.00017 -0.00009 -0.00013 -0.00005 0.00007 0.00008 0.00003 0.00004 0.00020 0.00010 0.00013 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00007 -0.00010 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">-0.00011 -0.00016 0.00032 0.00020 0.00002 -0.00001 -0.00001 -0.00007 0.00000 0.00009 0.00000 0.00004 0.00001 -0.00003 -0.00009 0.00007 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00007 0.00000 0.00000 -0.00006 0.00013 0.00002 -0.00008 0.00009 -0.00002 -0.00007 0.00002 -0.00007 0.00004 -0.00001 0.00001 0.00000 -0.00008 0.00003 0.00004 -0.00008 -0.00003 0.00012 0.00005 0.00007 -0.00012 0.00003 0.00004 -0.00007 -0.00001 -0.00001 0.00002 -0.00013 0.00002 0.00011 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00011 -0.00009 -0.00002 0.00006 -0.00004 0.00010 0.00002 -0.00013 -0.00016 0.00013 0.00009 0.00021 0.00025 -0.00007 -0.00002 -0.00038 -0.00032 -0.00040 -0.00033 -0.00007 -0.00007 -0.00003 -0.00003 0.00008 0.00007 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00061 0.00063 0.00063 0.00061 0.00063 0.00063 0.00028 0.00023 0.00017 0.00012 -0.00025 -0.00017 -0.00014 -0.00007 0.00018 0.00020 0.00006 0.00008 0.00015 0.00009 0.00008 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00003 0.00005 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">3.46554 2.56822 1.97723 2.44455 2.45235 2.42846 2.70422 2.61275 1.93471 2.79837 2.69928 2.68297 2.67991 2.85894 2.81501 2.73724 2.67938 2.70325 2.64945 2.66505 2.06992 2.66050 2.65944 2.07147 2.08864 2.08378 2.08774 2.67054 2.06561 2.06840 2.66447 2.06650 2.06575 1.86643 2.19253 2.00976 2.04179 2.16729 2.03595 2.07942 2.13863 2.06790 2.07477 2.05910 2.12750 2.09612 2.04486 2.15188 2.08643 2.11153 2.10411 2.06745 2.12086 2.10790 2.05396 2.07114 2.06762 2.14440 2.13026 2.06609 2.08668 2.12403 2.03842 2.12071 2.11927 2.10111 2.06259 1.94617 1.93093 1.93135 1.89085 1.86335 1.89914 2.06049 2.10161 2.12105 2.09608 2.10011 2.08687 2.09950 2.06226 2.12137 2.08521 2.10110 2.09684 -0.04252 3.13266 0.96659 -2.24174 -2.48243 0.59242 0.00570 3.13221 -2.82345 0.30307 2.64891 -0.49991 -0.52578 2.60859 3.12760 0.01880 0.05300 -3.05580 0.01664 -3.11712 3.09397 -0.03978 -0.02829 3.13264 3.08112 -0.04113 0.68762 2.79329 -1.38366 -2.42050 -0.31483 1.79141 0.09792 -3.02866 -3.04928 0.10733 -0.01252 3.09649 3.13445 -0.03972 -3.09002 0.07405 0.04585 -3.07327 -0.04013 3.10904 3.13380 -0.00023 -3.13485 0.01583 -0.00108 -3.13359 -0.01255 -3.13722 3.10948 -0.01519 -3.09873 0.03194 0.03564 -3.11686 -0.01052 3.13911 3.10908 -0.02448 0.02727 -3.13112 -3.12351 0.00128 -0.03035 3.10322 3.12253 -0.02708</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">0.000098 0.000013 0.001225 0.000243</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.963362e-08</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 3 4 5 6 6 6 7 8 8 9 9 10 10 10 12 13 14 14 15 16 16 17 17 17 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 12 32 11 7 7 8 11 22 15 9 13 14 17 11 12 16 15 18 19 23 20 21 24 25 26 27 19 28 29 21 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8339 1.3591 1.0461 1.2935 1.2977 1.2851 1.431 1.3826 1.0238 1.4808 1.4284 1.4197 1.4181 1.5129 1.4897 1.4484 1.4178 1.4305 1.402 1.4103 1.0954 1.4079 1.4073 1.0962 1.1053 1.1027 1.1048 1.4132 1.0931 1.0945 1.4099 1.0935 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">12 8 8 11 4 4 5 6 6 9 8 8 14 11 11 12 3 3 6 2 2 10 1 1 8 9 9 19 7 7 12 10 10 21 9 9 9 25 25 26 13 13 19 14 14 18 15 15 21 16 16 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">32 11 22 22 5 15 15 9 13 13 14 17 17 12 16 16 6 10 10 10 15 15 8 18 18 19 23 23 12 20 20 21 24 24 25 26 27 26 27 27 19 28 28 18 29 29 21 30 30 20 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">106.9424 125.6151 115.1495 116.9904 124.1717 116.6526 119.1461 122.5332 118.4859 118.873 117.978 121.8965 120.0988 117.1665 123.2916 119.5412 120.9866 120.5585 118.4492 121.5137 120.7697 117.6897 118.6655 118.4638 122.8692 122.0554 118.3788 119.5566 121.7056 116.7917 121.5014 121.4253 120.3869 118.1758 111.5069 110.6328 110.6563 108.3377 106.7637 108.8141 118.0547 120.4151 121.5281 120.0969 120.3271 119.569 120.2938 118.1526 121.5505 119.4753 120.3811 120.142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">32 32 11 11 22 22 8 8 22 22 4 4 5 5 6 6 13 13 6 6 9 9 8 8 17 17 8 8 8 14 14 14 12 12 16 16 11 11 16 16 11 11 12 12 2 2 10 10 1 1 8 8 9 9 23 23 7 7 12 12 10 10 24 24 13 13 28 28 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">12 12 8 8 8 8 11 11 11 11 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 17 17 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">10 15 9 13 9 13 3 10 3 10 12 20 12 20 14 17 14 17 1 18 1 18 19 23 19 23 25 26 27 25 26 27 3 6 3 6 2 15 2 15 21 24 21 24 7 20 7 20 19 28 19 28 18 29 18 29 21 30 21 30 20 31 20 31 14 29 14 29 16 31 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-2.4418 179.4865 55.3891 -128.4333 -142.2399 33.9378 0.3146 179.448 -161.7678 17.3656 151.7935 -28.6244 -30.1019 149.4802 179.2022 1.0811 3.0387 -175.0824 0.9484 -178.6015 177.2686 -2.2813 -1.6211 179.4874 176.5351 -2.3564 39.3629 160.0075 -79.3136 -138.7192 -18.0746 102.6043 5.5943 -173.543 -174.7203 6.1425 -0.7031 177.4257 179.5991 -2.2721 -177.0551 4.2315 2.6232 -176.0902 -2.3078 178.1297 179.5488 -0.0137 -179.6123 0.9068 -0.0615 -179.5424 -0.7208 -179.7506 178.158 -0.8718 -177.5435 1.8318 2.0395 -178.5852 -0.6029 179.857 178.1381 -1.402 1.5643 -179.3986 -178.9609 0.0762 -1.7361 177.8051 178.9103</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="2.719638"
                                 y3="-0.970719"
                                 z3="2.776694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.975584"
                                 y3="-0.545586"
                                 z3="-1.673295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.503109"
                                 y3="-0.40116"
                                 z3="-1.206941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.736078"
                                 y3="0.214423"
                                 z3="-0.530905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.397343"
                                 y3="-0.581328"
                                 z3="-2.030946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.380904"
                                 y3="0.589993"
                                 z3="0.661397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.621114"
                                 y3="-0.04368"
                                 z3="-0.966385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.752763"
                                 y3="0.263842"
                                 z3="0.364337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.388313"
                                 y3="0.685705"
                                 z3="-0.825938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.062981"
                                 y3="0.467999"
                                 z3="0.338137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.31098"
                                 y3="0.172477"
                                 z3="-0.124348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.142692"
                                 y3="0.070978"
                                 z3="-0.511577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.490215"
                                 y3="-0.46722"
                                 z3="1.317592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.739879"
                                 y3="0.346799"
                                 z3="-1.020009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.485198"
                                 y3="0.339569"
                                 z3="-0.117353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.361958"
                                 y3="1.102684"
                                 z3="1.549963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.660348"
                                 y3="1.465073"
                                 z3="-1.863646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.829472"
                                 y3="-0.788853"
                                 z3="1.12032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.45085"
                                 y3="-0.378753"
                                 z3="-0.065102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.73592"
                                 y3="0.98051"
                                 z3="1.104781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.679371"
                                 y3="1.358702"
                                 z3="1.933434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.215867"
                                 y3="0.973378"
                                 z3="1.595601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.238541"
                                 y3="0.658307"
                                 z3="-1.938981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.551179"
                                 y3="1.408719"
                                 z3="2.218848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.103065"
                                 y3="2.309626"
                                 z3="-1.434852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.32066"
                                 y3="1.870187"
                                 z3="-2.640581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.916662"
                                 y3="0.818858"
                                 z3="-2.373773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.379995"
                                 y3="-1.355544"
                                 z3="1.871357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.497688"
                                 y3="-0.630545"
                                 z3="-0.239721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.778004"
                                 y3="1.1780"
                                 z3="1.39624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.885808"
                                 y3="1.853768"
                                 z3="2.882029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.95422"
                                 y3="-0.734411"
                                 z3="-1.908679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H11ClN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.6137999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,16,18H,1H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <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">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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">21  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">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="240">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="240">0.74381 1.22405 0.97442 1.00973 1.08734 0.92398 1.79975 1.80060 1.78862 0.22718 0.22754 0.22800 0.88960 0.89553 0.74888 0.86908 0.91712 0.64576 1.13227 0.85942 0.94843 0.89139 1.18941 1.18578 1.09343 0.35232 0.41844 0.28956 1.13237 0.85934 0.95579 0.87272 1.30645 1.06731 1.05739 0.46268 0.36197 0.24757 1.13259 0.85895 0.97943 0.90681 0.99677 1.10309 1.25455 0.21621 0.36747 0.38760 1.13262 0.85887 0.98707 0.90181 1.38061 1.00746 0.95740 0.39854 0.30747 0.20482 1.15911 0.83113 0.81634 0.76746 0.95212 1.13867 1.03211 0.13574 0.43595 0.23012 1.15948 0.83054 0.89997 0.55259 1.00378 0.99355 0.99418 0.14232 0.25355 0.13963 1.17430 0.81392 0.75374 0.32081 0.80278 0.86486 0.92554 -0.03574 0.07321 -0.11758 1.17439 0.81387 0.76318 0.36619 0.91252 0.79815 0.87759 -0.10453 0.09849 -0.10013 1.17419 0.81391 0.74207 0.46669 0.88809 0.86706 0.90746 -0.06184 0.15861 -0.13934 1.17446 0.81391 0.79151 0.20055 0.90773 0.77324 0.83678 0.04289 0.12840 0.07290 1.17439 0.81378 0.77619 0.31665 0.95641 0.78832 0.81080 0.07629 0.14451 0.07681 1.17435 0.81382 0.74713 0.67326 0.93449 0.85764 0.81384 0.10453 0.20624 0.02681 1.17436 0.81404 0.75349 0.53475 0.90633 0.81466 0.90957 0.09677 0.21547 0.20582 1.17426 0.81391 0.75807 0.37774 0.84488 0.88208 0.88530 -0.06872 0.16452 -0.03301 1.17438 0.81395 0.75471 0.56058 0.94594 0.78310 0.88932 0.13391 0.18888 0.08364 1.17413 0.81427 0.72113 0.74076 0.93653 0.92018 0.90159 0.23143 0.20358 0.20335 1.17434 0.81407 0.75194 0.51181 0.89465 0.82878 0.91277 0.02188 0.20784 0.12367 1.17439 0.81412 0.75716 0.51792 0.93519 0.80079 0.88430 0.15079 0.17028 0.00795 1.17440 0.81399 0.75929 0.55708 0.97473 0.76218 0.87375 0.15314 0.17735 0.10018 1.17431 0.81413 0.74885 0.52793 0.90884 0.82000 0.91448 -0.04123 0.22136 0.16050 0.49155 0.19181 0.51722 0.23743 0.51991 0.27708 0.51011 0.26131 0.51386 0.25379 0.49939 0.21107 0.51304 0.22766 0.51679 0.24460 0.50355 0.20608 0.51566 0.24121 0.41761 0.16520</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.7040 3.0165 3.7898</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2707</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.3530 -125.9822 -125.3508</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9973 -17.8950 0.1673</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.4576 4.9131 5.5445 -4.9973 -17.8950 0.1673</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">203.1222 -57.0033 -45.1102 -38.3398 -15.1804 35.4818 -9.8600 3.5307 -14.9248 -10.1928</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9206.8666 -586.6746 -1677.5119 -7.5523 -756.4141 214.8128 53.2622 -479.1584 65.9624 -1550.3300 -1761.2935 -353.9035 -53.4887 -130.7850 34.6777</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="2.687549"
                                 y3="-1.051603"
                                 z3="2.87039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.971956"
                                 y3="-0.634344"
                                 z3="-1.709271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.486294"
                                 y3="-0.41548"
                                 z3="-1.34035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.778902"
                                 y3="-0.308797"
                                 z3="-0.193497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.620274"
                                 y3="-0.139422"
                                 z3="-2.152529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.368061"
                                 y3="0.454214"
                                 z3="0.632583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.697491"
                                 y3="-0.074202"
                                 z3="-0.871419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.743932"
                                 y3="0.180962"
                                 z3="0.349548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.393119"
                                 y3="0.651347"
                                 z3="-0.832662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.072217"
                                 y3="0.505425"
                                 z3="0.264214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.30165"
                                 y3="0.160572"
                                 z3="-0.19702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.177612"
                                 y3="0.058046"
                                 z3="-0.557954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.509418"
                                 y3="-0.516682"
                                 z3="1.320631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.76518"
                                 y3="0.338351"
                                 z3="-1.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.503315"
                                 y3="0.333974"
                                 z3="-0.096783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.334546"
                                 y3="1.232266"
                                 z3="1.452986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.670593"
                                 y3="1.495521"
                                 z3="-1.859405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.870468"
                                 y3="-0.807446"
                                 z3="1.15132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.497095"
                                 y3="-0.38394"
                                 z3="-0.042461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.734309"
                                 y3="1.01587"
                                 z3="1.113137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.650435"
                                 y3="1.483988"
                                 z3="1.883854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.154337"
                                 y3="0.637008"
                                 z3="1.617002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.267354"
                                 y3="0.688508"
                                 z3="-1.915902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.508311"
                                 y3="1.632564"
                                 z3="2.051896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.998265"
                                 y3="2.22989"
                                 z3="-1.379555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.391439"
                                 y3="2.044158"
                                 z3="-2.488135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.039725"
                                 y3="0.863217"
                                 z3="-2.509586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.419684"
                                 y3="-1.353898"
                                 z3="1.922391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.556416"
                                 y3="-0.606498"
                                 z3="-0.204772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.769981"
                                 y3="1.17697"
                                 z3="1.425008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.833059"
                                 y3="2.04434"
                                 z3="2.804521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.936671"
                                 y3="-0.70308"
                                 z3="-1.842883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H11ClN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.6137999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,16,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,21,14,16,18,20,9,10,13,15,8,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s1s8;s9;s7s12;s10;s9;s13;s14s18;s15;s16s20;s6;s14;s16;s17;s17;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.546632 0.000000 4.793798 2.495396 0.000000 9.034376 4.110521 6.370191 0.000000 8.914374 2.730387 5.178116 2.282304 0.000000 3.002718 4.221961 2.329451 7.234892 6.630943 0.000000 8.336382 2.905906 5.216128 1.297715 1.285091 6.271536 0.000000 2.806606 5.209901 2.882434 8.554149 7.784251 1.431013 7.545240 0.000000 4.136479 5.586186 3.137753 9.244262 8.159769 2.507322 8.123170 1.428400 0.000000 4.832425 2.450152 2.419017 4.798473 4.341104 2.468455 3.842947 3.830868 4.600397 0.000000 4.070735 2.843955 1.293495 6.098642 5.304654 1.382642 5.049885 2.502777 3.194069 1.489688 0.000000 6.054309 1.359128 2.816517 3.638226 2.923741 3.761133 2.542742 5.006023 5.608967 1.448450 2.507494 0.000000 1.833947 6.264153 4.028689 9.413218 8.848562 2.449788 8.506128 1.419745 2.452445 4.811662 3.612715 6.016785 0.000000 4.613819 6.843061 4.357504 10.595245 9.467094 3.774128 9.472638 2.439685 1.418140 5.976673 4.540015 6.962981 2.780050 0.000000 7.003623 2.425452 4.245601 2.366601 2.387005 4.927143 1.480785 6.265040 6.942842 2.463728 3.810234 1.430491 7.204936 8.318510 0.000000 4.837597 3.726981 3.719308 4.983781 5.067275 2.929592 4.291749 4.353941 5.283225 1.417848 2.558943 2.476576 5.151731 6.637788 2.812876 0.000000 5.372065 5.110003 2.948305 8.799135 7.477680 2.998485 7.597947 2.571560 1.512903 4.415730 3.187083 5.221609 3.855544 2.540061 6.524812 5.204073 0.000000 2.789256 7.418336 5.057967 10.745523 10.071537 3.758687 9.806883 2.478294 2.871728 6.150292 4.860985 7.303843 1.402022 2.446400 8.542883 6.538626 4.382645 0.000000 4.101709 7.656872 5.176257 11.277258 10.337956 4.266979 10.232921 2.837726 2.474460 6.636330 5.226186 7.704687 2.413814 1.410283 9.029160 7.177730 3.850036 1.413199 0.000000 6.971560 3.714173 5.087421 2.764488 3.575501 5.155635 2.460577 6.576302 7.397246 2.840416 4.328628 2.476546 7.406980 8.786232 1.407923 2.433349 7.077347 8.795916 9.408172 0.000000 5.991372 4.225898 4.882882 4.161343 4.775785 4.332946 3.769606 5.757705 6.678120 2.464060 3.846593 2.866932 6.501053 8.041413 2.443944 1.407328 6.505802 7.896281 8.578000 1.409938 0.000000 2.602523 4.738579 3.209352 7.227880 6.939621 1.023803 6.398589 2.083562 3.318614 2.608618 2.060277 4.020884 2.639175 4.473915 4.972184 2.564327 3.888635 4.014092 4.759800 4.929125 3.907028 0.000000 5.708938 7.362081 4.940504 11.224128 9.925051 4.664135 10.048422 3.428925 2.165074 6.706458 5.281238 7.594012 3.875302 1.095354 8.964347 7.431700 2.719858 3.435586 2.170877 9.503272 8.818294 5.422266 0.000000 4.253023 4.628985 4.085468 6.048950 6.142098 2.631298 5.385912 3.947432 4.950214 2.187290 2.807209 3.475196 4.614775 6.232592 3.908095 1.096174 5.042072 5.974609 6.672145 3.415940 2.153835 1.986117 7.070570 0.000000 5.413440 4.906649 3.047223 8.266558 7.072212 2.756606 7.099308 2.782790 2.176352 3.886336 2.925570 4.778062 4.137420 3.372253 5.958807 4.486220 1.105251 4.886746 4.567465 6.367869 5.728578 3.496975 3.653829 4.291220 0.000000 6.228402 6.045413 3.975814 9.741505 8.310728 4.044856 8.516572 3.455895 2.163450 5.465103 4.282978 6.219692 4.591135 2.643658 7.495394 6.206975 1.102689 4.854360 4.038659 8.050021 7.478791 4.882299 2.384175 5.999112 1.790079 0.000000 5.747204 4.356235 2.327085 8.238253 6.744506 3.239080 6.996600 3.022586 2.165326 4.184036 2.977007 4.716259 4.328358 3.155875 6.068526 5.217651 1.104779 4.920005 4.426682 6.818130 6.456413 4.226560 3.286422 5.281240 1.773833 1.795053 0.000000 2.907687 8.266987 5.988692 11.444542 10.903242 4.620446 10.573562 3.462553 3.964630 6.953517 5.742803 8.115701 2.170751 3.446292 9.303004 7.247635 5.475278 1.093068 2.192591 9.490326 8.554642 4.717007 4.350531 6.639039 5.954199 5.925648 5.998511 0.000000 4.962144 8.660106 6.178382 12.338915 11.354749 5.361465 11.286194 3.932225 3.461628 7.723494 6.301631 8.766390 3.408683 2.178486 10.104175 8.270218 4.717618 2.172968 1.094550 10.500857 9.669467 5.835034 2.503335 7.747020 5.495630 4.717711 5.279462 2.524994 0.000000 7.916465 4.575314 6.149108 2.417640 3.814980 6.231041 2.616155 7.655556 8.485844 3.933431 5.420838 3.450291 8.451497 9.876242 2.151960 3.435993 8.139470 9.846373 10.488219 1.093541 2.190269 5.951971 10.590012 4.331557 7.401578 9.092496 7.870931 10.511039 11.581201 0.000000 6.329796 5.318944 5.852245 4.816986 5.703972 4.989512 4.634314 6.371962 7.344033 3.452823 4.731198 3.959951 6.999127 8.670404 3.433971 2.175236 7.234887 8.379146 9.131994 2.175036 1.093148 4.392051 9.472981 2.477995 6.393951 8.170470 7.306080 8.968497 10.210046 2.531216 0.000000 5.955786 1.046132 1.536257 5.130607 3.739321 3.574780 3.934843 4.374372 4.647806 2.432841 2.233428 1.941723 5.459879 5.856055 3.272921 3.842736 4.224508 6.534448 6.688551 4.418102 4.648529 4.258985 6.358598 4.561582 4.175025 5.166837 3.428806 7.416475 7.670664 5.376613 5.722147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6320626 0.1336357 0.1190576</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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11628 NPrTT= 59813 LenC2= 9776 LenP2D= 31252.</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= 240 RedAO= T EigKep= 5.05D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32.</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">-1408.68179930613</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.57820156224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103597743891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.05725398163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.479052419390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.02150851892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035745462716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.11043610081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088927581894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.18364540330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073209302486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19252998626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008884582959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19485523957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002325253316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19495066304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095423467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19496068711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010024072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19509635055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135663437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19510047604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004125489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19509731932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003156713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19510100617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003686844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19510166720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000661027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19510168379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19510168467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19510168478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.19510168476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1409.19510168</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.404823671988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.758935983338e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.220521416984e+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">IVT=      194294 IEndB=      194294 NGot=   402653184 MDV=   402533371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533371 LenY=   402475330</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.63755063e+00 1.18678022e+00 1.49101846e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">17 8 8 8 8 7 7 6 6 6 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">-0.020722028 -0.013979494 0.040170866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035176731 -0.023204915 -0.039383182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011068905 -0.033144581 -0.054163438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.089711073 0.021279221 0.036272191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010379063 -0.044468385 -0.089212649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004107504 -0.001131720 -0.002646578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052772559 0.019470980 0.042996070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007983935 0.002354804 0.000232356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065280 0.000337999 -0.002105109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001503407 -0.000095028 0.000656903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003285403 0.029330026 0.048090530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007494929 0.003967575 0.006611576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011330210 0.010817374 -0.023885449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001363600 0.001989314 -0.007025789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012740260 0.007186039 0.015242513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007783702 0.003383639 0.007366758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010538238 0.003731312 -0.012814654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008464584 -0.003898076 0.002758126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010986817 -0.004032827 0.000336036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016522477 -0.000170999 -0.002111282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000471889 0.005431088 0.010963280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002961151 -0.002536688 -0.001677337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465408 0.001530860 -0.002483120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859436 0.001228145 0.001741725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003240064 0.002829462 0.002514974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005267887 0.000754558 -0.000456594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001436032 0.002045179 0.001753592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000432160 -0.001392974 0.002177855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002825706 -0.000699362 -0.000007676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003552972 -0.001419190 -0.002462698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380162 0.001180871 0.002275615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019495781 0.011325792 0.018274588</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089711073</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020758373</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22605986192</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22609977522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039913301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22609609806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003677164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610012271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004024659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610032653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610046752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610046832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610046838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610046843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610046840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1409.22610047</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.403579212564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.707655769842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.195521027499e+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">IVT=      194294 IEndB=      194294 NGot=   402653184 MDV=   402533371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533371 LenY=   402475330</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">Fock matrices will be formed incrementally for  20 cycles.</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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="240">-100.731848 -18.798160 -18.795716 -18.792562 -18.785545 -14.207226 -14.076962 -10.051273 -10.016969 -9.991887 -9.987065 -9.981762 -9.961777 -9.957741 -9.951094 -9.950445 -9.941136 -9.939413 -9.935784 -9.930062 -9.905413 -9.210759 -7.036328 -7.022994 -7.022468 -1.104111 -1.009399 -0.979743 -0.947316 -0.902390 -0.829743 -0.821217 -0.787809 -0.759665 -0.728589 -0.718366 -0.696414 -0.653355 -0.648691 -0.627567 -0.595975 -0.576112 -0.563920 -0.545215 -0.527490 -0.508757 -0.490052 -0.474791 -0.467173 -0.459804 -0.456324 -0.449517 -0.446282 -0.427812 -0.417692 -0.415712 -0.407511 -0.397067 -0.393603 -0.383226 -0.376594 -0.368736 -0.367825 -0.358427 -0.341296 -0.336506 -0.329251 -0.326046 -0.308403 -0.300714 -0.288799 -0.274968 -0.262031 -0.256392 -0.245625 -0.241432 -0.238335 -0.229295 -0.225645 -0.133521 -0.109552 -0.064619 -0.063632 -0.058290 -0.045330 -0.021122 0.028514 0.042158 0.066844 0.077669 0.084736 0.092021 0.095340 0.106444 0.115670 0.117453 0.125993 0.134905 0.140879 0.146678 0.150515 0.155994 0.164551 0.166888 0.182782 0.189473 0.197219 0.211473 0.214640 0.217611 0.225453 0.229803 0.233322 0.242622 0.245508 0.264904 0.269156 0.272212 0.278731 0.283237 0.299689 0.304916 0.313654 0.321361 0.326785 0.332579 0.335518 0.342205 0.345177 0.348430 0.352386 0.354715 0.365898 0.367810 0.369732 0.376506 0.381413 0.382504 0.392938 0.397288 0.405352 0.407782 0.425632 0.430369 0.447834 0.461572 0.468784 0.476254 0.484423 0.489639 0.492690 0.501846 0.518211 0.530427 0.537911 0.554323 0.566988 0.575297 0.586526 0.595725 0.598108 0.602643 0.606924 0.640740 0.646383 0.654857 0.667562 0.679756 0.682337 0.698694 0.716925 0.728525 0.737224 0.742992 0.752169 0.760411 0.790052 0.809020 0.833583 0.834751 0.847157 0.866632 0.894233 0.900511 0.918031 0.925999 0.930729 0.946088 0.967297 0.984838 1.013125 1.027799 1.037373 1.058903 1.061935 1.089801 1.105986 1.112152 1.113949 1.133417 1.146495 1.168399 1.185761 1.202307 1.230861 1.258840 1.306946 1.346542 1.404276 1.411327 1.465675 1.560697 1.678920 1.719224 1.767807 5.854861 5.884899 5.896395 8.804579 22.218262 22.298847 22.484753 22.520182 22.530627 22.554509 22.573422 22.612548 22.631142 22.639520 22.649514 22.655831 22.737232 22.755150 31.337785 31.489428 41.455972 41.525352 41.534185 41.552584 217.708693</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">137.016882 29.115117 29.116608 29.117023 29.116876 22.047172 22.044364 15.956962 15.955432 15.955242 15.955598 15.953541 15.953053 15.954543 15.954218 15.955659 15.955094 15.954695 15.955808 15.954788 15.955259 21.398269 20.479584 20.497100 20.497896 2.493056 2.390178 2.574417 2.822849 2.100949 1.888182 1.811164 2.159425 1.786491 1.694557 1.783764 1.933617 1.893177 1.664776 1.648434 1.605703 1.652569 1.733850 1.671479 1.578749 1.569062 2.163573 1.555829 1.751969 1.416358 1.709205 1.472387 1.758006 2.281465 1.387503 1.762665 1.888426 1.376345 1.238750 1.500324 1.477191 1.359974 1.365563 1.303057 1.540783 1.430777 1.931149 1.735874 1.799376 2.135260 1.927317 1.470469 2.455374 2.475747 2.242397 1.522258 1.796839 2.009973 2.274194 2.320828 2.097665 1.586948 1.503829 1.791235 2.685640 1.979875 1.566415 2.426833 1.793701 2.058175 1.454917 1.770151 1.878101 1.982451 1.199916 1.350536 1.274690 1.752518 2.112886 1.209041 1.705083 1.656276 1.864912 1.294085 1.664008 1.606574 2.057314 1.752392 1.354382 1.781978 1.689047 1.491582 1.986478 1.386128 1.567335 1.510913 1.448790 1.453828 1.712928 1.891388 1.750862 1.556617 1.946113 2.155256 1.724477 1.742199 2.011747 1.845603 1.715327 2.021793 1.968002 2.004614 1.947308 2.172658 1.723037 1.901221 2.094482 1.767502 2.031008 2.095693 2.142190 1.934879 1.855506 2.384001 1.822411 1.939552 2.047399 1.971933 1.967133 2.373640 1.947904 2.302147 2.168122 2.410506 2.347795 2.234249 2.976691 2.242210 2.555359 2.778713 2.653472 2.129762 2.255106 2.505199 3.063704 2.765429 2.594575 2.753944 2.545591 2.363111 2.464386 2.639542 2.545399 2.402268 2.472517 2.496157 2.483478 2.400127 2.561669 2.511919 2.804285 2.822420 2.852231 2.879389 2.725329 2.897974 2.931170 2.909402 2.946300 2.908675 3.061506 2.866909 3.064725 2.731135 2.776264 2.917095 2.871710 2.912747 2.942882 2.848002 2.926042 2.783059 2.977604 2.945361 2.821112 2.778917 2.702746 3.732863 3.001093 2.996205 3.993611 4.944759 5.281299 5.298289 5.171697 16.516498 16.578602 16.513563 34.871589 57.411679 57.408726 57.406266 57.407892 57.409515 57.409498 57.404974 57.401220 57.397169 57.396600 57.387585 57.393328 57.382247 57.383160 80.066840 80.071906 105.851645 105.844074 105.843626 105.840428 561.951074</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.403579212564D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12781.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T21:24:10.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl O O O O N N C C C 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="32">-0.000988 -0.360444 -0.323557 -0.203476 -0.136672 -0.498747 0.030426 0.424149 0.400295 0.183113 0.257621 0.065847 -0.352103 -0.425265 0.200960 -0.328409 -0.846942 -0.241736 -0.212889 -0.346090 -0.249186 0.316643 0.245354 0.203010 0.228583 0.232354 0.289550 0.259299 0.238611 0.290371 0.243131 0.417190</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="74">-14.20723 -14.07696 -10.05127 -10.01697 -9.99189 -9.98707 -9.98176 -9.96178 -9.95774 -9.95109 -9.95045 -9.94114 -9.93941 -9.93578 -9.93006 -9.90541 -9.21076 -7.03633 -7.02299 -7.02247 -1.10411 -1.00940 -0.97974 -0.94732 -0.90239 -0.82974 -0.82122 -0.78781 -0.75966 -0.72859 -0.71837 -0.69641 -0.65335 -0.64869 -0.62757 -0.59597 -0.57611 -0.56392 -0.54521 -0.52749 -0.50876 -0.49005 -0.47479 -0.46717 -0.45980 -0.45632 -0.44952 -0.44628 -0.42781 -0.41769 -0.41571 -0.40751 -0.39707 -0.39360 -0.38323 -0.37659 -0.36874 -0.36783 -0.35843 -0.34130 -0.33651 -0.32925 -0.32605 -0.30840 -0.30071 -0.28880 -0.27497 -0.26203 -0.25639 -0.24563 -0.24143 -0.23833 -0.22930 -0.22565</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.13352 -0.10955 -0.06462 -0.06363 -0.05829 -0.04533 -0.02112 0.02851 0.04216 0.06684 0.07767 0.08474 0.09202 0.09534 0.10644 0.11567 0.11745 0.12599 0.13491 0.14088 0.14668 0.15052 0.15599 0.16455 0.16689 0.18278 0.18947 0.19722 0.21147 0.21464 0.21761 0.22545 0.22980 0.23332 0.24262 0.24551 0.26490 0.26916 0.27221 0.27873 0.28324 0.29969 0.30492 0.31365 0.32136 0.32679 0.33258 0.33552 0.34221 0.34518 0.34843 0.35239 0.35471 0.36590 0.36781 0.36973 0.37651 0.38141 0.38250 0.39294 0.39729 0.40535 0.40778 0.42563 0.43037 0.44783 0.46157 0.46878 0.47625 0.48442 0.48964 0.49269 0.50185 0.51821 0.53043 0.53791 0.55432 0.56699 0.57530 0.58653 0.59573 0.59811 0.60264 0.60692 0.64074 0.64638 0.65486 0.66756 0.67976 0.68234 0.69869 0.71693 0.72853 0.73722 0.74299 0.75217 0.76041 0.79005 0.80902 0.83358 0.83475 0.84716 0.86663 0.89423 0.90051 0.91803 0.92600 0.93073 0.94609 0.96730 0.98484 1.01313 1.02780 1.03737 1.05890 1.06193 1.08980 1.10599 1.11215 1.11395 1.13342 1.14649 1.16840 1.18576 1.20231 1.23086 1.25884 1.30695 1.34654 1.40428 1.41133 1.46567 1.56070 1.67892 1.71922 1.76781 5.85486 5.88490 5.89639 8.80458 22.21826 22.29885 22.48475 22.52018 22.53063 22.55451 22.57342 22.61255 22.63114 22.63952 22.64951 22.65583 22.73723 22.75515 31.33779 31.48943 41.45597 41.52535 41.53418 41.55258 217.70869</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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               <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">-1409.2261005</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.495E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.82E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.9463551,3.8121115,2.1342436,-5.7622796,-13.7577711,0.5915387</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11Cl1N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.8850819 1.433631 1.580833</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="2.687549"
                        y3="-1.05160276"
                        z3="2.87038998">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016372 0.000005882 -0.000034336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000072067 0.000033918 0.000036086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016062 -0.000036882 -0.000090399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004890 -0.000001563 0.000005716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015931 0.000004976 -0.000000805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000623 -0.000022021 -0.000022972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032362 -0.000022946 -0.000035518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013443 0.000008735 -0.000017225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010122 0.000006948 -0.000000106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015209 0.000007113 -0.000005086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000028307 0.000047668 0.000127065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007701 -0.000053122 -0.000070781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028808 -0.000022860 0.000060126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008051 0.000005021 0.000002323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000055866 0.000043321 0.000066146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017103 0.000003494 0.000009915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008377 0.000000798 0.000003220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003530 0.000009338 -0.000021199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000905 -0.000000258 0.000005020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000034222 -0.000029667 -0.000046024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000031808 0.000003395 0.000017156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005773 -0.000001935 -0.000001283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001299 0.000004966 0.000001906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002314 -0.000003974 -0.000001330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000783 0.000006528 0.000003909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001155 0.000002890 0.000001707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002860 0.000007094 0.000002901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000310 -0.000003867 -0.000000376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000444 0.000002388 0.000001403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003831 0.000000162 0.000007998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006136 -0.000006644 0.000000678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000060756 0.000001104 -0.000005838</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9719564"
                        y3="-0.6343442"
                        z3="-1.70927056"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.48629432"
                        y3="-0.41547958"
                        z3="-1.34034962"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.77890171"
                        y3="-0.30879697"
                        z3="-0.19349695"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.62027403"
                        y3="-0.13942215"
                        z3="-2.15252909"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.36806087"
                        y3="0.45421428"
                        z3="0.63258262"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.69749051"
                        y3="-0.07420189"
                        z3="-0.87141942"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.74393225"
                        y3="0.18096178"
                        z3="0.34954828"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.39311899"
                        y3="0.65134726"
                        z3="-0.83266169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.07221667"
                        y3="0.50542489"
                        z3="0.26421389"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.30165045"
                        y3="0.16057184"
                        z3="-0.1970204"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.17761187"
                        y3="0.05804603"
                        z3="-0.55795391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.50941794"
                        y3="-0.51668208"
                        z3="1.3206311"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.76517968"
                        y3="0.33835076"
                        z3="-1.00760016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.50331526"
                        y3="0.3339738"
                        z3="-0.09678268"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.33454636"
                        y3="1.23226598"
                        z3="1.45298588"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.67059274"
                        y3="1.49552091"
                        z3="-1.85940506"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.87046786"
                        y3="-0.8074464"
                        z3="1.15131995"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.49709474"
                        y3="-0.38394028"
                        z3="-0.0424606"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.73430936"
                        y3="1.01586967"
                        z3="1.11313739"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.65043454"
                        y3="1.48398823"
                        z3="1.88385441"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1543369"
                        y3="0.63700805"
                        z3="1.61700173"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.26735355"
                        y3="0.68850792"
                        z3="-1.91590204"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.50831084"
                        y3="1.63256372"
                        z3="2.05189609"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.99826454"
                        y3="2.22988954"
                        z3="-1.37955476"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.39143925"
                        y3="2.04415809"
                        z3="-2.48813508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.03972498"
                        y3="0.86321697"
                        z3="-2.50958563"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.41968361"
                        y3="-1.35389831"
                        z3="1.92239109"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.55641608"
                        y3="-0.60649773"
                        z3="-0.20477231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.76998088"
                        y3="1.17697006"
                        z3="1.42500787"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.83305917"
                        y3="2.04434042"
                        z3="2.80452083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.93667115"
                        y3="-0.70307985"
                        z3="-1.84288315"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.6137999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,16,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,21,14,16,18,20,9,10,13,15,8,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s1s8;s9;s7s12;s10;s9;s13;s14s18;s15;s16s20;s6;s14;s16;s17;s17;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255921</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11ClN2O4)]</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="2.68755"
                        y3="-1.0516"
                        z3="2.87039"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.97196"
                        y3="-0.63434"
                        z3="-1.70927"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.48629"
                        y3="-0.41548"
                        z3="-1.34035"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.7789"
                        y3="-0.3088"
                        z3="-0.1935"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.62027"
                        y3="-0.13942"
                        z3="-2.15253"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.36806"
                        y3="0.45421"
                        z3="0.63258"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.69749"
                        y3="-0.0742"
                        z3="-0.87142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.74393"
                        y3="0.18096"
                        z3="0.34955"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.39312"
                        y3="0.65135"
                        z3="-0.83266"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.07222"
                        y3="0.50543"
                        z3="0.26421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.30165"
                        y3="0.16057"
                        z3="-0.19702"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.17761"
                        y3="0.05805"
                        z3="-0.55795"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.50942"
                        y3="-0.51668"
                        z3="1.32063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.76518"
                        y3="0.33835"
                        z3="-1.0076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.50332"
                        y3="0.33397"
                        z3="-0.09678"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.33455"
                        y3="1.23227"
                        z3="1.45299"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.67059"
                        y3="1.49552"
                        z3="-1.85941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.87047"
                        y3="-0.80745"
                        z3="1.15132"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.49709"
                        y3="-0.38394"
                        z3="-0.04246"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.73431"
                        y3="1.01587"
                        z3="1.11314"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.65044"
                        y3="1.48399"
                        z3="1.88385"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.15434"
                        y3="0.63701"
                        z3="1.6170"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.26735"
                        y3="0.68851"
                        z3="-1.9159"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.50831"
                        y3="1.63256"
                        z3="2.0519"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.99827"
                        y3="2.22989"
                        z3="-1.37956"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.39144"
                        y3="2.04416"
                        z3="-2.48814"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.03973"
                        y3="0.86322"
                        z3="-2.50959"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.41968"
                        y3="-1.3539"
                        z3="1.92239"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.55642"
                        y3="-0.6065"
                        z3="-0.20477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.76998"
                        y3="1.17697"
                        z3="1.42501"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.83306"
                        y3="2.04434"
                        z3="2.80452"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.93667"
                        y3="-0.70308"
                        z3="-1.84288"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C14H11ClN2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.6137999999998</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/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,16,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,21,14,16,18,20,9,10,13,15,8,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s1s8;s9;s7s12;s10;s9;s13;s14s18;s15;s16s20;s6;s14;s16;s17;s17;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26443.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=000255921-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">000255921</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 16 16 16 16 14 14 12 12 12 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="32">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">3 0 0 0 0 2 2 0 0 0 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="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000206 0.000055 0.066738 0.016993</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.730414e-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">1699.3293805123</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="2.687549"
                                 y3="-1.051603"
                                 z3="2.87039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.971956"
                                 y3="-0.634344"
                                 z3="-1.709271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.486294"
                                 y3="-0.41548"
                                 z3="-1.34035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.778902"
                                 y3="-0.308797"
                                 z3="-0.193497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.620274"
                                 y3="-0.139422"
                                 z3="-2.152529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.368061"
                                 y3="0.454214"
                                 z3="0.632583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.697491"
                                 y3="-0.074202"
                                 z3="-0.871419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.743932"
                                 y3="0.180962"
                                 z3="0.349548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.393119"
                                 y3="0.651347"
                                 z3="-0.832662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.072217"
                                 y3="0.505425"
                                 z3="0.264214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.30165"
                                 y3="0.160572"
                                 z3="-0.19702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.177612"
                                 y3="0.058046"
                                 z3="-0.557954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.509418"
                                 y3="-0.516682"
                                 z3="1.320631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.76518"
                                 y3="0.338351"
                                 z3="-1.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.503315"
                                 y3="0.333974"
                                 z3="-0.096783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.334546"
                                 y3="1.232266"
                                 z3="1.452986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.670593"
                                 y3="1.495521"
                                 z3="-1.859405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.870468"
                                 y3="-0.807446"
                                 z3="1.15132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.497095"
                                 y3="-0.38394"
                                 z3="-0.042461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.734309"
                                 y3="1.01587"
                                 z3="1.113137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.650435"
                                 y3="1.483988"
                                 z3="1.883854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.154337"
                                 y3="0.637008"
                                 z3="1.617002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.267354"
                                 y3="0.688508"
                                 z3="-1.915902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.508311"
                                 y3="1.632564"
                                 z3="2.051896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.998265"
                                 y3="2.22989"
                                 z3="-1.379555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.391439"
                                 y3="2.044158"
                                 z3="-2.488135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.039725"
                                 y3="0.863217"
                                 z3="-2.509586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.419684"
                                 y3="-1.353898"
                                 z3="1.922391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.556416"
                                 y3="-0.606498"
                                 z3="-0.204772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.769981"
                                 y3="1.17697"
                                 z3="1.425008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.833059"
                                 y3="2.04434"
                                 z3="2.804521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.936671"
                                 y3="-0.70308"
                                 z3="-1.842883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H11ClN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.6137999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,16,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,21,14,16,18,20,9,10,13,15,8,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s1s8;s9;s7s12;s10;s9;s13;s14s18;s15;s16s20;s6;s14;s16;s17;s17;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.546632 0.000000 4.793799 2.495395 0.000000 9.034376 4.110522 6.370191 0.000000 8.914374 2.730387 5.178115 2.282304 0.000000 3.002718 4.221961 2.329452 7.234893 6.630943 0.000000 8.336382 2.905907 5.216128 1.297714 1.285091 6.271536 0.000000 2.806606 5.209900 2.882434 8.554149 7.784251 1.431012 7.545240 0.000000 4.136479 5.586186 3.137754 9.244262 8.159769 2.507322 8.123170 1.428400 0.000000 4.832425 2.450152 2.419018 4.798473 4.341104 2.468456 3.842947 3.830868 4.600397 0.000000 4.070735 2.843955 1.293496 6.098642 5.304653 1.382642 5.049886 2.502777 3.194070 1.489688 0.000000 6.054309 1.359128 2.816517 3.638227 2.923741 3.761133 2.542743 5.006023 5.608967 1.448450 2.507494 0.000000 1.833947 6.264153 4.028690 9.413219 8.848562 2.449788 8.506129 1.419746 2.452445 4.811663 3.612715 6.016785 0.000000 4.613819 6.843061 4.357505 10.595246 9.467094 3.774128 9.472639 2.439686 1.418140 5.976674 4.540016 6.962982 2.780050 0.000000 7.003623 2.425452 4.245600 2.366602 2.387005 4.927143 1.480785 6.265039 6.942841 2.463727 3.810233 1.430491 7.204936 8.318510 0.000000 4.837597 3.726982 3.719308 4.983782 5.067275 2.929592 4.291750 4.353941 5.283225 1.417848 2.558942 2.476577 5.151730 6.637788 2.812876 0.000000 5.372066 5.110003 2.948305 8.799135 7.477680 2.998485 7.597948 2.571559 1.512903 4.415730 3.187084 5.221609 3.855544 2.540061 6.524812 5.204073 0.000000 2.789256 7.418336 5.057968 10.745523 10.071537 3.758687 9.806883 2.478295 2.871728 6.150292 4.860985 7.303843 1.402022 2.446400 8.542883 6.538626 4.382644 0.000000 4.101710 7.656871 5.176257 11.277259 10.337956 4.266979 10.232922 2.837727 2.474460 6.636330 5.226187 7.704688 2.413814 1.410283 9.029160 7.177730 3.850035 1.413199 0.000000 6.971560 3.714173 5.087421 2.764488 3.575501 5.155635 2.460577 6.576302 7.397245 2.840415 4.328627 2.476545 7.406980 8.786232 1.407923 2.433349 7.077347 8.795915 9.408172 0.000000 5.991373 4.225898 4.882882 4.161342 4.775784 4.332946 3.769605 5.757705 6.678121 2.464060 3.846592 2.866932 6.501053 8.041414 2.443943 1.407329 6.505802 7.896281 8.578000 1.409937 0.000000 2.602523 4.738580 3.209352 7.227881 6.939621 1.023803 6.398590 2.083562 3.318615 2.608619 2.060277 4.020885 2.639175 4.473915 4.972184 2.564327 3.888635 4.014092 4.759800 4.929125 3.907029 0.000000 5.708938 7.362081 4.940504 11.224129 9.925052 4.664135 10.048423 3.428925 2.165074 6.706459 5.281239 7.594012 3.875302 1.095354 8.964347 7.431700 2.719858 3.435585 2.170877 9.503272 8.818294 5.422266 0.000000 4.253023 4.628985 4.085469 6.048950 6.142098 2.631298 5.385912 3.947432 4.950214 2.187290 2.807209 3.475196 4.614776 6.232593 3.908095 1.096173 5.042072 5.974609 6.672145 3.415940 2.153836 1.986118 7.070571 0.000000 5.413441 4.906649 3.047224 8.266559 7.072212 2.756607 7.099309 2.782790 2.176352 3.886337 2.925571 4.778063 4.137420 3.372253 5.958807 4.486220 1.105251 4.886746 4.567465 6.367870 5.728579 3.496976 3.653829 4.291221 0.000000 6.228402 6.045412 3.975814 9.741505 8.310728 4.044856 8.516573 3.455895 2.163450 5.465103 4.282978 6.219692 4.591135 2.643658 7.495394 6.206975 1.102689 4.854359 4.038659 8.050020 7.478791 4.882299 2.384176 5.999112 1.790078 0.000000 5.747204 4.356234 2.327085 8.238253 6.744506 3.239080 6.996601 3.022586 2.165326 4.184037 2.977008 4.716259 4.328358 3.155876 6.068526 5.217651 1.104780 4.920005 4.426682 6.818130 6.456413 4.226560 3.286423 5.281240 1.773833 1.795052 0.000000 2.907687 8.266987 5.988693 11.444542 10.903242 4.620446 10.573563 3.462554 3.964630 6.953518 5.742804 8.115701 2.170751 3.446292 9.303004 7.247635 5.475278 1.093068 2.192591 9.490326 8.554642 4.717007 4.350531 6.639040 5.954200 5.925648 5.998512 0.000000 4.962144 8.660105 6.178382 12.338915 11.354749 5.361464 11.286194 3.932226 3.461628 7.723494 6.301631 8.766390 3.408683 2.178485 10.104174 8.270217 4.717617 2.172967 1.094549 10.500856 9.669467 5.835034 2.503335 7.747020 5.495630 4.717712 5.279463 2.524993 0.000000 7.916465 4.575315 6.149108 2.417640 3.814980 6.231041 2.616154 7.655556 8.485844 3.933430 5.420838 3.450291 8.451497 9.876242 2.151960 3.435994 8.139471 9.846373 10.488220 1.093542 2.190268 5.951971 10.590013 4.331557 7.401579 9.092496 7.870932 10.511040 11.581201 0.000000 6.329796 5.318944 5.852245 4.816986 5.703972 4.989511 4.634314 6.371962 7.344033 3.452823 4.731198 3.959951 6.999127 8.670404 3.433971 2.175236 7.234887 8.379146 9.131994 2.175036 1.093148 4.392051 9.472981 2.477995 6.393951 8.170470 7.306080 8.968497 10.210045 2.531216 0.000000 5.955786 1.046132 1.536256 5.130608 3.739321 3.574780 3.934844 4.374371 4.647806 2.432841 2.233428 1.941723 5.459878 5.856055 3.272920 3.842736 4.224509 6.534448 6.688551 4.418102 4.648529 4.258985 6.358599 4.561582 4.175025 5.166837 3.428806 7.416475 7.670664 5.376613 5.722147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11ClN2O4</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="-2.890066"
                                 y3="2.509013"
                                 z3="-0.780131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.281135"
                                 y3="-1.499915"
                                 z3="-0.993592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.189228"
                                 y3="-1.449224"
                                 z3="-0.644687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.899522"
                                 y3="0.423172"
                                 z3="-0.668941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.984285"
                                 y3="-1.667471"
                                 z3="-0.647303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.247922"
                                 y3="0.315152"
                                 z3="0.447326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.916516"
                                 y3="-0.397895"
                                 z3="-0.460104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.593932"
                                 y3="-0.103726"
                                 z3="0.201165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.078244"
                                 y3="-1.393474"
                                 z3="0.578416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.21804"
                                 y3="0.237851"
                                 z3="0.367747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.109024"
                                 y3="-0.350308"
                                 z3="0.032871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.387076"
                                 y3="-0.401366"
                                 z3="-0.200374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.500113"
                                 y3="0.829331"
                                 z3="-0.367973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.434916"
                                 y3="-1.701362"
                                 z3="0.303159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.662921"
                                 y3="0.187359"
                                 z3="0.067817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.37761"
                                 y3="1.377007"
                                 z3="1.196695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.200948"
                                 y3="-2.400252"
                                 z3="1.289489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.8454"
                                 y3="0.526262"
                                 z3="-0.620998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.308339"
                                 y3="-0.767887"
                                 z3="-0.29237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.786723"
                                 y3="1.347837"
                                 z3="0.855352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.646002"
                                 y3="1.936846"
                                 z3="1.43823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.140201"
                                 y3="1.29687"
                                 z3="0.717137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.81095"
                                 y3="-2.691651"
                                 z3="0.581955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.508899"
                                 y3="1.833247"
                                 z3="1.685347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.552554"
                                 y3="-1.91358"
                                 z3="2.040698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.816224"
                                 y3="-3.158688"
                                 z3="1.801479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.531738"
                                 y3="-2.909035"
                                 z3="0.572665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.506422"
                                 y3="1.273447"
                                 z3="-1.067722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.351685"
                                 y3="-1.034299"
                                 z3="-0.488563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.786302"
                                 y3="1.764955"
                                 z3="1.005975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.749077"
                                 y3="2.816869"
                                 z3="2.07847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.266011"
                                 y3="-1.749329"
                                 z3="-1.034939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C14H11ClN2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.6137999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,16,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,21,14,16,18,20,9,10,13,15,8,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s1s8;s9;s7s12;s10;s9;s13;s14s18;s15;s16s20;s6;s14;s16;s17;s17;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6320626 0.1336357 0.1190576</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= 11628 NPrTT= 59813 LenC2= 9776 LenP2D= 31252.</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= 240 RedAO= T EigKep= 5.05D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32.</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">-1408.70267586651</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.43397320790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.268702658615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.02169057330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.587717365401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1408.89450678902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.127183784278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.06707475265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172567963626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.21052601275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143451260103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22100440635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010478393599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22578257356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004778167215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611417547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000331601907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22613921541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025039940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611206735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027148059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610760553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004461819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22610675889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000846646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611183177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005072881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611760171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005769938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611769084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611769404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611769427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611769430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.22611769427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1409.22611769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.403579237812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.707656019891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.195521283873e+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">IVT=      194686 IEndB=      194686 NGot=   402653184 MDV=   402532979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402532979 LenY=   402474938</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">Fock matrices will be formed incrementally for  20 cycles.</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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652620 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 740000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 7.88D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 3.91D+02 5.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.69D+00 1.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 2.90D-03 4.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 5.38D-07 4.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 5.52D-11 9.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 1.15D-14 1.60D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 495 with 99 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 206.76 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">312.373 17.332 196.452 3.132 9.412 111.459</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">543.713 49.422 483.274 -1.528 52.781 210.249</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">PT3298.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T21:38:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-100.73185 -18.79816 -18.79571 -18.79256 -18.78553 -14.20722 -14.07697 -10.05126 -10.01697 -9.99189 -9.98706 -9.98175 -9.96178 -9.95773 -9.95109 -9.95045 -9.94114 -9.93941 -9.93578 -9.93006 -9.90542 -9.21076 -7.03633 -7.02299 -7.02247 -1.10411 -1.00939 -0.97974 -0.94732 -0.90239 -0.82974 -0.82122 -0.78781 -0.75966 -0.72859 -0.71837 -0.69641 -0.65335 -0.64869 -0.62756 -0.59597 -0.57611 -0.56392 -0.54521 -0.52749 -0.50876 -0.49005 -0.47479 -0.46717 -0.45980 -0.45632 -0.44952 -0.44628 -0.42781 -0.41769 -0.41571 -0.40750 -0.39707 -0.39360 -0.38322 -0.37659 -0.36874 -0.36783 -0.35842 -0.34129 -0.33651 -0.32925 -0.32604 -0.30840 -0.30072 -0.28880 -0.27496 -0.26203 -0.25639 -0.24562 -0.24143 -0.23833 -0.22929 -0.22564</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.13352 -0.10955 -0.06462 -0.06363 -0.05829 -0.04533 -0.02112 0.02851 0.04216 0.06684 0.07767 0.08474 0.09202 0.09534 0.10646 0.11567 0.11745 0.12600 0.13490 0.14089 0.14667 0.15052 0.15598 0.16457 0.16691 0.18278 0.18946 0.19722 0.21149 0.21466 0.21761 0.22544 0.22980 0.23332 0.24265 0.24552 0.26495 0.26916 0.27225 0.27873 0.28324 0.29968 0.30490 0.31366 0.32137 0.32682 0.33257 0.33552 0.34220 0.34518 0.34844 0.35240 0.35470 0.36590 0.36782 0.36972 0.37651 0.38142 0.38252 0.39296 0.39730 0.40535 0.40778 0.42561 0.43037 0.44784 0.46157 0.46878 0.47627 0.48445 0.48965 0.49270 0.50185 0.51822 0.53044 0.53789 0.55434 0.56699 0.57527 0.58650 0.59571 0.59812 0.60262 0.60696 0.64073 0.64638 0.65485 0.66756 0.67974 0.68236 0.69872 0.71688 0.72853 0.73720 0.74299 0.75217 0.76042 0.79005 0.80898 0.83359 0.83478 0.84717 0.86665 0.89423 0.90051 0.91803 0.92603 0.93074 0.94609 0.96730 0.98486 1.01310 1.02781 1.03739 1.05890 1.06192 1.08980 1.10600 1.11212 1.11388 1.13344 1.14650 1.16841 1.18576 1.20231 1.23085 1.25884 1.30695 1.34652 1.40428 1.41131 1.46570 1.56072 1.67893 1.71923 1.76782 5.85487 5.88490 5.89636 8.80459 22.21826 22.29885 22.48476 22.52018 22.53063 22.55451 22.57342 22.61255 22.63114 22.63952 22.64951 22.65583 22.73723 22.75515 31.33779 31.48943 41.45597 41.52536 41.53420 41.55259 217.70869</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl O O O O N N C C C 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="32">-0.056327 -0.351503 -0.346982 -0.214443 -0.162779 -0.475893 0.013336 0.450667 0.366432 0.156688 0.240627 0.075763 -0.315735 -0.391468 0.265986 -0.339645 -0.813024 -0.243048 -0.223076 -0.330666 -0.252699 0.319476 0.241343 0.214499 0.225680 0.227992 0.288339 0.261897 0.239372 0.287257 0.244528 0.397404</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.056327 0.045901 -0.346982 -0.214443 -0.162779 -0.156417 0.013336 0.450667 0.366432 0.156688 0.240627 0.075763 -0.315735 -0.150124 0.265986 -0.125146 -0.071013 0.018850 0.016296 -0.043409 -0.008171</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.97277705e+00 1.08508393e+00 1.69220419e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        id="a22"
                        x3="1.154337"
                        y3="0.637008"
                        z3="1.617002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.267354"
                        y3="0.688508"
                        z3="-1.915902"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.508311"
                        y3="1.632564"
                        z3="2.051896"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.998265"
                        y3="2.22989"
                        z3="-1.379555"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.391439"
                        y3="2.044158"
                        z3="-2.488135"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.039725"
                        y3="0.863217"
                        z3="-2.509586"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.419684"
                        y3="-1.353898"
                        z3="1.922391"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.556416"
                        y3="-0.606498"
                        z3="-0.204772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.769981"
                        y3="1.17697"
                        z3="1.425008"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.833059"
                        y3="2.04434"
                        z3="2.804521"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.936671"
                        y3="-0.70308"
                        z3="-1.842883"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.6137999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11ClN2O4/c1-8-4-2-6-10(15)12(8)16-14(19)9-5-3-7-11(13(9)18)17(20)21/h2-7,16,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,21,14,16,18,20,9,10,13,15,8,12,11,1,6,7,2,3,4,5/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:32ClOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;;s3s6s10;s2s10;s1s8;s9;s7s12;s10;s9;s13;s14s18;s15;s16s20;s6;s14;s16;s17;s17;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
