<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183149</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.43283"
                        y3="-1.47892"
                        z3="-0.1001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.97656"
                        y3="1.39453"
                        z3="-0.84652"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.80353"
                        y3="0.63478"
                        z3="1.61241"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.52842"
                        y3="2.96676"
                        z3="0.03339"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.04094"
                        y3="2.42919"
                        z3="1.51159"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.88106"
                        y3="2.1591"
                        z3="0.66001"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.62227"
                        y3="-1.39134"
                        z3="-2.69915"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.69263"
                        y3="-0.70067"
                        z3="0.15615"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.15381"
                        y3="-1.57821"
                        z3="-1.01667"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.04795"
                        y3="-1.54979"
                        z3="1.25619"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.8694"
                        y3="0.09947"
                        z3="0.72925"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.67509"
                        y3="0.30701"
                        z3="-0.42908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.22971"
                        y3="-0.15748"
                        z3="-0.52124"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.32911"
                        y3="0.10372"
                        z3="0.45732"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.11784"
                        y3="-0.2392"
                        z3="0.37511"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.15131"
                        y3="0.71194"
                        z3="0.42404"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.45989"
                        y3="-1.59106"
                        z3="0.1946"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.49331"
                        y3="0.34354"
                        z3="0.26257"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.88792"
                        y3="-0.82952"
                        z3="-1.72231"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.79252"
                        y3="-1.98313"
                        z3="0.05563"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.79665"
                        y3="-1.0090"
                        z3="0.08527"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.90241"
                        y3="-2.30822"
                        z3="-0.68632"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.32859"
                        y3="-2.14352"
                        z3="-1.46407"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.61838"
                        y3="-0.98145"
                        z3="-1.81222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.56194"
                        y3="-0.91998"
                        z3="2.01467"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8001"
                        y3="-2.15823"
                        z3="1.77195"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.29413"
                        y3="-2.23627"
                        z3="0.8582"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.27172"
                        y3="0.80526"
                        z3="-0.01167"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.68768"
                        y3="-0.5570"
                        z3="1.04081"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.56856"
                        y3="0.69353"
                        z3="1.60038"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.66801"
                        y3="-2.34707"
                        z3="0.15319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.28658"
                        y3="1.10161"
                        z3="0.26601"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.04811"
                        y3="-3.03782"
                        z3="-0.08621"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.09267"
                        y3="1.12554"
                        z3="2.14832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 14 H 13 Cl 1 N 2 O 4"/>
               <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/C14H13ClN2O4/c1-14(2,3)13(19)10(7-16)12(18)9-5-4-8(15)6-11(9)17(20)21/h4-6,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,20,17,18,19,21,15,13,16,14,12,8,1,7,6,3,2,4,5/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,16.1,19.1,20.1,21.1/rA:34ClO1OO1O1NN1CCCCC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s8;s8;s2s8;s12;s3s13;s14;s6s15;s15;s16;s7s13;s17;s1s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s20;s3;/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-806.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=000183149.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183149</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">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 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">21 12 14 34 6 6 16 19 9 10 11 12 22 23 24 25 26 27 28 29 30 13 14 19 15 16 17 18 20 31 21 32 21 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7124 1.2033 1.3569 1.0166 1.21 1.2264 1.491 1.1578 1.5357 1.5319 1.5341 1.547 1.0966 1.0958 1.0977 1.0992 1.0963 1.0945 1.0995 1.0944 1.0965 1.521 1.3553 1.4181 1.4893 1.4054 1.4061 1.401 1.396 1.0956 1.3974 1.0973 1.3993 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">14 4 4 5 9 9 9 10 10 11 8 8 8 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 2 2 8 12 12 14 3 3 13 14 14 16 6 6 15 15 15 20 16 16 21 17 17 21 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">34 5 16 16 10 11 12 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 8 13 13 14 19 19 13 15 15 16 17 17 15 18 18 20 31 31 21 32 32 21 33 33 18 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">113.1549 125.3885 117.9661 116.6055 110.981 110.6705 106.3097 110.1001 110.8479 107.8258 110.8153 112.3625 111.7127 107.078 106.9381 107.6562 111.3458 110.8986 112.1107 107.2606 107.8052 107.1872 111.3299 111.5333 111.6484 107.6564 106.7374 107.6962 123.7211 119.5438 116.6827 121.9287 115.156 122.8666 117.2393 118.4752 124.1506 123.828 117.6976 118.4409 121.9452 116.5579 121.4953 120.9977 119.5017 119.4982 118.4936 120.6962 120.8077 119.168 120.4283 120.4 119.127 119.493 121.38</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5303</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.213</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">34 34 4 4 5 5 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 2 2 8 8 12 12 19 19 3 3 13 13 14 14 17 17 14 14 16 16 6 6 15 15 15 15 31 31 16 16 32 32 17 17 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">13 15 15 18 15 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 13 2 13 2 13 14 19 14 19 3 15 3 15 16 17 16 17 6 18 6 18 20 31 20 31 21 32 21 32 21 33 21 33 1 20 1 20 1 18 1 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">158.078 -25.9678 140.587 -39.8726 -41.5844 137.9559 -60.8381 58.9064 -179.9731 61.7143 -178.5413 -57.4208 178.5413 -61.7142 59.4063 -170.1747 70.4697 -49.3016 66.943 -52.4126 -172.1839 -52.2778 -171.6334 68.5952 63.7028 -56.5703 -177.1136 -173.2328 66.494 -54.0492 -52.1848 -172.4579 66.9988 -91.4623 85.8868 147.8313 -34.8196 27.2513 -155.3996 -88.604 88.9279 93.9304 -88.5377 -8.9478 175.35 173.7121 -1.9901 65.4991 -116.6412 -118.848 59.0116 -4.3376 176.1446 177.8176 -1.7002 -177.4544 1.9799 0.5236 179.9579 -177.8239 2.7384 1.7187 -177.719 0.5858 179.8919 -178.8486 0.4575 179.4764 -0.5621 -1.0865 178.875 179.3917 -0.5697 0.0854 -179.8759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">176</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 62607 LenC2= 10605 LenP2D= 34066.</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= 244 RedAO= T EigKep= 5.04D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 27 out of a maximum of 176</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="96">0.00066 0.00266 0.00309 0.00329 0.00376 0.00593 0.01134 0.01303 0.01737 0.01815 0.02059 0.02080 0.02089 0.02105 0.02115 0.02120 0.02201 0.02301 0.02968 0.03524 0.04468 0.05150 0.05215 0.05431 0.05454 0.05572 0.05655 0.05700 0.05816 0.05992 0.08165 0.09448 0.09935 0.14495 0.14809 0.15116 0.15838 0.15945 0.15973 0.15999 0.16002 0.16007 0.16035 0.16055 0.16109 0.16165 0.16381 0.17722 0.20103 0.20476 0.22401 0.23153 0.24254 0.24653 0.24995 0.25066 0.25267 0.25740 0.26395 0.26636 0.27654 0.28597 0.29197 0.29461 0.29875 0.30446 0.31875 0.33742 0.33790 0.33936 0.34007 0.34019 0.34079 0.34103 0.34147 0.34237 0.34297 0.34319 0.34360 0.34520 0.36618 0.41474 0.42039 0.42494 0.44999 0.45147 0.45443 0.46369 0.48416 0.53838 0.54430 0.74017 0.93867 1.02438 1.21888 1.27337</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.24230035D-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">0.00085519 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">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 R34 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 A53 A54 A55 A56 A57 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 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">3.41588 2.36721 2.62127 1.90897 2.41901 2.46250 2.80880 2.26946 2.95869 2.92506 2.93102 2.91714 2.08896 2.08876 2.08626 2.08639 2.08852 2.08925 2.08385 2.08873 2.08766 2.92209 2.60745 2.68697 2.83568 2.70575 2.69031 2.67330 2.65964 2.06493 2.64730 2.06463 2.66311 2.06584 1.91010 2.13463 2.06736 2.08045 1.91737 1.91460 1.84448 1.92802 1.96103 1.89629 1.90202 1.95403 1.93174 1.88631 1.89497 1.89338 1.94132 1.90629 1.95180 1.88769 1.89736 1.87722 1.93493 1.91536 1.93333 1.89973 1.88647 1.89307 2.14242 2.06650 2.07299 2.06628 2.03616 2.17827 2.02809 2.09599 2.15467 2.22590 2.03760 2.01922 2.15857 1.98652 2.13807 2.14509 2.07025 2.06782 2.07696 2.08267 2.12355 2.07623 2.10003 2.10692 2.08253 2.09015 2.11049 3.20439 3.13585 2.58082 -0.65843 2.67719 -0.45652 -0.50490 2.64458 -1.02591 1.05979 -3.10862 1.09664 -3.10083 -0.98606 3.13789 -1.05959 1.05518 -3.06816 1.13272 -0.94308 1.10051 -0.98179 -3.05760 -1.02018 -3.10248 1.10490 1.08637 -1.01273 -3.10253 -3.08066 1.10343 -0.98638 -0.92209 -3.02119 1.17219 -1.40599 1.68031 2.78631 -0.41058 0.64760 -2.54929 -1.49613 1.57357 1.69833 -1.51515 -0.16677 3.07611 3.05308 0.01277 0.96038 -2.21527 -2.28626 0.82128 -0.04924 3.08380 3.12610 -0.02404 -3.10580 0.04262 0.00582 -3.12895 -3.12303 0.02184 0.02635 -3.11198 0.00966 -3.13440 -3.13876 0.00037 3.12686 -0.00956 -0.01808 3.12868 3.13895 -0.00784 -0.00017 3.13623</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">-0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00006 0.00000 0.00010 -0.00007 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00004 -0.00005 -0.00004 0.00011 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00020 0.00024 -0.00015 -0.00016 -0.00015 -0.00016 0.00019 0.00020 0.00018 0.00021 0.00022 0.00020 0.00010 0.00011 0.00009 -0.00004 -0.00001 0.00000 -0.00007 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00010 0.00009 0.00011 0.00013 0.00012 0.00014 0.00021 0.00020 0.00021 0.00126 0.00124 0.00122 0.00120 0.00121 0.00119 -0.00038 -0.00023 -0.00036 -0.00021 -0.00001 -0.00005 -0.00017 -0.00021 -0.00018 -0.00022 -0.00014 -0.00018 -0.00005 -0.00004 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">-0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00005 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00003 -0.00011 0.00003 0.00008 -0.00005 0.00001 0.00005 0.00000 0.00002 -0.00002 0.00007 -0.00008 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00012 0.00004 -0.00002 0.00016 -0.00009 -0.00006 0.00005 0.00008 0.00010 0.00009 0.00009 0.00010 0.00009 0.00009 0.00017 0.00016 0.00016 0.00016 0.00019 0.00017 0.00016 0.00019 0.00017 0.00014 0.00017 0.00015 0.00026 0.00025 0.00026 0.00026 0.00026 0.00026 0.00021 0.00020 0.00021 -0.00028 -0.00048 -0.00026 -0.00045 -0.00025 -0.00044 0.00036 0.00033 0.00054 0.00051 -0.00004 -0.00022 0.00000 -0.00019 -0.00014 -0.00005 0.00005 0.00015 0.00008 0.00005 -0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00008 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00006 -0.00005 -0.00005 0.00000 -0.00003 0.00002 0.00005 0.00000 0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">-0.00005 -0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00003 -0.00005 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00016 -0.00001 0.00018 -0.00009 0.00005 0.00007 0.00001 0.00002 -0.00003 0.00009 -0.00009 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00015 0.00003 0.00018 0.00040 -0.00024 -0.00022 -0.00010 -0.00007 0.00029 0.00029 0.00027 0.00031 0.00031 0.00029 0.00027 0.00028 0.00025 0.00012 0.00018 0.00017 0.00009 0.00015 0.00015 0.00009 0.00015 0.00015 0.00036 0.00035 0.00037 0.00039 0.00038 0.00040 0.00041 0.00040 0.00042 0.00098 0.00076 0.00096 0.00075 0.00096 0.00074 -0.00002 0.00010 0.00018 0.00030 -0.00005 -0.00027 -0.00017 -0.00040 -0.00032 -0.00026 -0.00009 -0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00000 0.00004 0.00005 0.00009 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00007 -0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">3.41584 2.36719 2.62124 1.90901 2.41898 2.46251 2.80884 2.26945 2.95870 2.92503 2.93104 2.91715 2.08896 2.08876 2.08626 2.08639 2.08852 2.08924 2.08385 2.08873 2.08767 2.92212 2.60747 2.68692 2.83568 2.70579 2.69032 2.67331 2.65963 2.06493 2.64730 2.06463 2.66311 2.06584 1.91020 2.13466 2.06732 2.08047 1.91739 1.91461 1.84444 1.92802 1.96106 1.89627 1.90206 1.95404 1.93173 1.88629 1.89497 1.89336 1.94128 1.90628 1.95184 1.88766 1.89740 1.87721 1.93491 1.91540 1.93330 1.89973 1.88650 1.89305 2.14241 2.06649 2.07300 2.06612 2.03614 2.17845 2.02799 2.09604 2.15473 2.22591 2.03762 2.01919 2.15865 1.98643 2.13807 2.14511 2.07027 2.06779 2.07697 2.08267 2.12354 2.07625 2.10002 2.10691 2.08255 2.09016 2.11047 3.20454 3.13588 2.58100 -0.65803 2.67695 -0.45674 -0.50499 2.64451 -1.02562 1.06009 -3.10835 1.09695 -3.10052 -0.98578 3.13817 -1.05931 1.05544 -3.06805 1.13290 -0.94291 1.10060 -0.98164 -3.05745 -1.02009 -3.10232 1.10505 1.08673 -1.01239 -3.10217 -3.08027 1.10380 -0.98598 -0.92168 -3.02079 1.17261 -1.40501 1.68107 2.78727 -0.40983 0.64856 -2.54855 -1.49615 1.57367 1.69851 -1.51485 -0.16682 3.07583 3.05291 0.01237 0.96006 -2.21553 -2.28635 0.82124 -0.04921 3.08380 3.12608 -0.02409 -3.10581 0.04266 0.00586 -3.12885 -3.12302 0.02182 0.02637 -3.11197 0.00964 -3.13440 -3.13882 0.00032 3.12682 -0.00956 -0.01811 3.12871 3.13899 -0.00785 -0.00015 3.13620</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">0.000027 0.000006 0.002907 0.000855</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">-2.044031e-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="34">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 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 17 18 18 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">21 12 14 34 6 6 16 19 9 10 11 12 22 23 24 25 26 27 28 29 30 13 14 19 15 16 17 18 20 31 21 32 21 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8076 1.2527 1.3871 1.0102 1.2801 1.3031 1.4864 1.2009 1.5657 1.5479 1.551 1.5437 1.1054 1.1053 1.104 1.1041 1.1052 1.1056 1.1027 1.1053 1.1047 1.5463 1.3798 1.4219 1.5006 1.4318 1.4237 1.4146 1.4074 1.0927 1.4009 1.0926 1.4093 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">14 4 4 5 9 9 9 10 10 11 8 8 8 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 2 2 8 12 12 14 3 3 13 14 14 16 6 6 15 15 15 20 16 16 21 17 17 21 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">34 5 16 16 10 11 12 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 8 13 13 14 19 19 13 15 15 16 17 17 15 18 18 20 31 31 21 32 32 21 33 33 18 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.4408 122.305 118.4513 119.2011 109.857 109.6985 105.6812 110.4675 112.359 108.6492 108.9779 111.9576 110.6808 108.0778 108.5736 108.4825 111.2294 109.2225 111.8301 108.1564 108.7105 107.5569 110.8634 109.7423 110.7719 108.8464 108.0867 108.4647 122.7515 118.4016 118.7734 118.3893 116.6632 124.8057 116.2009 120.0915 123.4532 127.5349 116.7461 115.6929 123.6768 113.8195 122.5021 122.9049 118.6169 118.4772 119.001 119.3283 121.6704 118.9593 120.3229 120.7176 119.3202 119.7568 120.9223</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">183.5982</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">34 34 4 4 5 5 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 2 2 8 8 12 12 19 19 3 3 13 13 14 14 17 17 14 14 16 16 6 6 15 15 15 15 31 31 16 16 32 32 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 3 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">13 15 15 18 15 18 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 13 2 13 2 13 14 19 14 19 3 15 3 15 16 17 16 17 6 18 6 18 20 31 20 31 21 32 21 32 21 33 21 33 1 20 1 20 1 18 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">147.8701 -37.725 153.3915 -26.1567 -28.9284 151.5234 -58.7805 60.7217 -178.1109 62.8331 -177.6647 -56.4973 179.7881 -60.7098 60.4576 -175.7929 64.9003 -54.0346 63.0544 -56.2525 -175.1874 -58.452 -177.7588 63.3063 62.2444 -58.0252 -177.7621 -176.5088 63.2216 -56.5153 -52.8319 -173.1015 67.1616 -80.557 96.2746 159.6439 -23.5245 37.1046 -146.0638 -85.7219 90.1592 97.3073 -86.8117 -9.5551 176.2479 174.9287 0.7317 55.0257 -126.9257 -130.9928 47.0557 -2.8214 176.6886 179.1125 -1.3775 -177.9495 2.4418 0.3333 -179.2754 -178.9363 1.2511 1.5095 -178.3031 0.5532 -179.588 -179.8375 0.0213 179.1559 -0.5476 -1.0361 179.2604 179.8486 -0.4492 -0.0097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.432834"
                                 y3="-1.478917"
                                 z3="-0.100095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.976561"
                                 y3="1.39453"
                                 z3="-0.84652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.803529"
                                 y3="0.634775"
                                 z3="1.612405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.528419"
                                 y3="2.966763"
                                 z3="0.033387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.040941"
                                 y3="2.429194"
                                 z3="1.511588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.881058"
                                 y3="2.159098"
                                 z3="0.660009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.622272"
                                 y3="-1.391339"
                                 z3="-2.699148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.692633"
                                 y3="-0.70067"
                                 z3="0.15615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.153808"
                                 y3="-1.578208"
                                 z3="-1.016675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.047946"
                                 y3="-1.549794"
                                 z3="1.25619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.869403"
                                 y3="0.099473"
                                 z3="0.72925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.675087"
                                 y3="0.30701"
                                 z3="-0.429078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.229711"
                                 y3="-0.157483"
                                 z3="-0.521235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.329112"
                                 y3="0.103715"
                                 z3="0.457322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.117835"
                                 y3="-0.2392"
                                 z3="0.375114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.151312"
                                 y3="0.711939"
                                 z3="0.424041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.459889"
                                 y3="-1.59106"
                                 z3="0.194597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.493312"
                                 y3="0.34354"
                                 z3="0.262565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.887916"
                                 y3="-0.829521"
                                 z3="-1.722307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.792523"
                                 y3="-1.983129"
                                 z3="0.055626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.796647"
                                 y3="-1.008998"
                                 z3="0.085274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.902411"
                                 y3="-2.308218"
                                 z3="-0.686324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.328595"
                                 y3="-2.143517"
                                 z3="-1.464066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.618382"
                                 y3="-0.981446"
                                 z3="-1.812221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.561938"
                                 y3="-0.919984"
                                 z3="2.014674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.8001"
                                 y3="-2.158234"
                                 z3="1.771948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.294134"
                                 y3="-2.236273"
                                 z3="0.858204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.271725"
                                 y3="0.80526"
                                 z3="-0.011673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.687682"
                                 y3="-0.557002"
                                 z3="1.040812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.568558"
                                 y3="0.69353"
                                 z3="1.600381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.668012"
                                 y3="-2.347067"
                                 z3="0.153189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.286579"
                                 y3="1.101613"
                                 z3="0.266006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.048105"
                                 y3="-3.037822"
                                 z3="-0.086214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.092665"
                                 y3="1.125544"
                                 z3="2.148323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 Cl 1 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.6137999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13ClN2O4/c1-14(2,3)13(19)10(7-16)12(18)9-5-4-8(15)6-11(9)17(20)21/h4-6,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,20,17,18,19,21,15,13,16,14,12,8,1,7,6,3,2,4,5/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,16.1,19.1,20.1,21.1/rA:34ClO1OO1O1NN1CCCCC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s8;s8;s2s8;s12;s3s13;s14;s6s15;s15;s16;s7s13;s17;s1s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.918059 0.000000 6.803865 3.368324 0.000000 5.312016 5.792319 4.362722 0.000000 6.095866 4.771952 2.575301 2.164867 0.000000 5.140819 5.143020 3.230732 1.209981 1.226350 0.000000 6.589921 4.090962 4.767335 6.032135 5.923939 5.491466 0.000000 9.162176 2.430631 3.500145 7.222647 5.834379 6.284758 4.249337 0.000000 9.630871 3.201880 4.799346 8.149328 7.031131 7.293719 3.916297 1.535667 0.000000 8.588839 3.618775 3.152243 7.279449 5.711092 6.197289 4.642596 1.531901 2.527776 0.000000 10.455392 2.782638 4.194978 7.964505 6.400923 7.058015 5.658141 1.534099 2.524865 2.513057 0.000000 8.308799 1.203264 2.788873 5.862136 4.698799 5.037340 3.500237 1.547033 2.466968 2.535128 2.489943 0.000000 6.805369 2.359246 2.315540 4.918542 3.997390 4.054475 2.575789 2.611491 3.288505 2.898922 3.857084 1.520973 0.000000 6.001288 3.221055 1.356950 4.067216 2.897650 3.024985 3.504915 3.471457 4.430557 3.280905 4.548429 2.516075 1.355314 0.000000 4.514636 4.574444 2.446704 3.519194 2.901347 2.532885 3.715708 4.837510 5.614289 4.455074 6.007256 3.915524 2.514178 1.489297 0.000000 3.980321 5.326851 3.185789 2.319278 2.316171 1.490969 4.676629 6.018216 6.861120 5.730636 7.053985 4.917917 3.616733 2.554124 1.405395 0.000000 3.985437 5.447913 3.476720 4.684175 4.251167 3.802325 3.570580 5.229030 5.742903 4.631334 6.572952 4.592349 3.130736 2.478268 1.406098 2.415474 0.000000 2.686004 6.647850 4.513284 2.804432 3.453134 2.460402 5.359065 7.262197 7.987992 6.881865 8.379282 6.207161 4.813763 3.834889 2.448498 1.400984 2.807509 0.000000 6.557833 3.174247 3.643019 5.400516 4.979738 4.719586 1.157767 3.378112 3.424106 3.749129 4.767117 2.481557 1.418109 2.435975 2.961535 4.027383 3.125164 4.950853 0.000000 2.692531 6.745723 4.712597 4.956983 4.965527 4.284168 4.427168 6.611509 7.040263 5.978312 7.968445 5.947641 4.454674 3.776358 2.438840 2.794687 1.396046 2.438712 4.247056 0.000000 1.712394 7.247174 5.118177 4.173460 4.631355 3.746550 5.236987 7.495959 8.046616 6.965053 8.760356 6.624181 5.133927 4.289340 2.802254 2.404894 2.410640 1.397427 5.024410 1.399312 0.000000 10.385023 4.176710 5.544925 9.141151 7.911847 8.233163 4.817854 2.181178 1.096564 2.790629 2.793191 3.444788 4.259300 5.295320 6.453747 7.753017 6.462909 8.855528 4.401815 7.737453 8.829323 0.000000 8.891836 3.608749 4.853817 7.915930 6.989782 7.082703 3.068450 2.199871 1.095769 2.798404 3.495101 2.739225 3.039502 4.211731 5.174915 6.461266 5.097642 7.463586 2.783916 6.308984 7.379476 1.763209 0.000000 10.208124 3.045228 5.375252 8.370865 7.396493 7.630050 4.113824 2.193247 1.097655 3.493485 2.773170 2.711014 3.718689 4.972548 6.183813 7.327836 6.429955 8.477022 3.734641 7.708030 8.626353 1.763134 1.770642 0.000000 8.288609 3.703420 2.381407 6.704031 4.944778 5.572798 5.119043 2.186477 3.486601 1.099164 2.831255 2.736830 2.964299 2.908405 4.085628 5.235266 4.465212 6.429030 4.095798 5.799862 6.645458 3.834110 3.766487 4.344866 0.000000 9.445268 4.489624 4.099487 8.326965 6.674426 7.221587 5.538720 2.178726 2.870184 1.096331 2.707004 3.491074 3.983540 4.346540 5.460762 6.743445 5.520617 7.856906 4.738788 6.814624 7.866141 2.698275 3.270217 3.860140 1.767830 0.000000 7.822912 4.068725 3.321692 7.142053 5.772020 6.065542 4.020422 2.192431 2.721508 1.094476 3.479130 2.875849 2.712419 3.081811 3.982864 5.351863 3.866441 6.364334 3.258134 5.155802 6.261089 3.032136 2.543944 3.756047 1.772501 1.763222 0.000000 10.945906 2.512367 4.757254 8.094218 6.693821 7.310700 5.802153 2.188497 2.817922 3.478354 1.099530 2.676753 4.186216 5.014135 6.485906 7.436399 7.148393 8.781473 4.981622 8.532979 9.248584 3.207069 3.818440 2.619379 3.798091 3.758894 4.344382 0.000000 11.216839 3.836753 5.059842 8.996452 7.376541 8.050344 6.351519 2.187119 2.762043 2.828468 1.094354 3.461621 4.740581 5.430587 6.845379 7.964951 7.271391 9.257823 5.544984 8.655536 9.543052 2.581939 3.789028 3.076256 3.294000 2.580982 3.790708 1.771017 0.000000 10.374921 3.002196 3.765507 7.615126 5.872554 6.680549 6.197241 2.190169 3.490243 2.731891 1.096486 2.802380 4.046403 4.430279 5.891208 6.822079 6.598314 8.179608 5.187202 7.983501 8.670110 3.788267 4.356280 3.801826 2.607986 2.958466 3.782536 1.762284 1.769007 0.000000 4.849883 5.318071 3.631271 5.631364 4.979658 4.694025 3.273236 4.661100 5.020924 3.957348 6.081149 4.308070 2.974975 2.663285 2.166724 3.410434 1.095596 3.903031 2.870774 2.157665 3.403439 5.633463 4.316227 5.802906 3.991775 4.756055 3.046905 6.726427 6.662361 6.225854 0.000000 2.847291 7.353687 5.285823 2.573718 3.721305 2.657074 6.253300 8.180961 8.948008 7.861659 9.222304 7.041259 5.712664 4.726204 3.442473 2.176278 3.904582 1.097251 5.870099 3.433962 2.174253 9.847407 8.456648 9.378512 7.351658 8.848098 7.402565 9.566928 10.140868 8.964404 5.000015 0.000000 2.849089 7.518006 5.586444 6.028219 6.039035 5.378366 4.796874 7.138527 7.407009 6.417018 8.555380 6.637800 5.175452 4.644382 3.430897 3.889127 2.166658 3.428333 4.800589 1.094449 2.169297 8.006445 6.584874 8.122980 6.353861 7.150130 5.483970 9.164846 9.150881 8.647609 2.489839 4.335066 0.000000 6.509204 4.166329 1.016558 3.838375 1.841195 2.679346 5.487546 4.501509 5.815528 4.084975 5.087614 3.739238 3.172629 1.989856 2.544034 2.860009 3.688822 4.126360 4.408682 4.729433 4.892769 6.554357 5.848706 6.372396 3.209261 4.966883 4.220508 5.620572 5.946575 4.529955 4.076545 4.766704 5.673730 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5293887 0.1599374 0.1396585</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-14.26474 -14.01500 -10.01616 -10.01133 -10.00913 -10.00614 -9.98254 -9.97169 -9.96447 -9.96362 -9.95293 -9.95194 -9.92651 -9.89076 -9.88632 -9.87980 -9.22556 -7.05104 -7.03745 -7.03658 -1.21777 -1.05043 -1.01482 -1.00289 -0.88149 -0.86044 -0.84046 -0.78131 -0.77082 -0.75296 -0.72440 -0.68720 -0.63302 -0.62989 -0.62116 -0.61050 -0.58337 -0.56984 -0.55369 -0.54316 -0.51704 -0.50619 -0.49015 -0.48729 -0.47720 -0.46407 -0.44479 -0.44014 -0.41313 -0.40874 -0.40769 -0.40216 -0.38658 -0.38378 -0.37873 -0.36827 -0.35820 -0.34391 -0.34123 -0.33704 -0.32952 -0.32563 -0.32145 -0.31841 -0.31729 -0.30961 -0.30611 -0.30183 -0.29844 -0.29445 -0.29355 -0.27848 -0.26524 -0.22871 -0.21519</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.15685 -0.10291 -0.09030 -0.07593 -0.07070 -0.01573 -0.00456 0.03456 0.04337 0.05216 0.06143 0.07498 0.08923 0.09823 0.10681 0.11438 0.11882 0.12043 0.12413 0.13153 0.14427 0.14650 0.15077 0.16133 0.16587 0.17070 0.18586 0.18963 0.19788 0.20371 0.20712 0.21226 0.21647 0.22550 0.23387 0.23510 0.24060 0.24788 0.25387 0.26188 0.27638 0.28274 0.28608 0.28809 0.29354 0.30352 0.30770 0.31479 0.32368 0.32881 0.33666 0.34268 0.35157 0.35753 0.36240 0.36927 0.37303 0.37581 0.38475 0.39334 0.39733 0.40690 0.42299 0.42518 0.43757 0.44269 0.44882 0.46236 0.47653 0.47993 0.48861 0.49540 0.50414 0.51809 0.52848 0.53558 0.54975 0.55556 0.56829 0.57455 0.57992 0.58880 0.59805 0.60368 0.60832 0.61791 0.62852 0.64703 0.65040 0.65871 0.67640 0.67895 0.69675 0.72538 0.74192 0.75562 0.76806 0.77925 0.79106 0.80612 0.83250 0.84941 0.87101 0.89055 0.90263 0.91221 0.91850 0.92382 0.93724 0.95247 0.96380 0.97686 0.98271 1.01973 1.05291 1.06188 1.07662 1.09786 1.10561 1.12037 1.13580 1.14093 1.15122 1.16166 1.18223 1.18769 1.19662 1.22332 1.26536 1.28969 1.31281 1.32885 1.37588 1.39984 1.42352 1.54529 1.68320 1.71871 1.78819 5.83588 5.86939 5.87146 8.83001 22.25122 22.42734 22.51136 22.53287 22.53738 22.56963 22.61615 22.63401 22.64289 22.65231 22.66190 22.68814 22.74302 22.75024 31.28350 31.51141 41.43122 41.50092 41.53621 41.55286 217.74758</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="244">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|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="244">0.74382 1.22403 0.97457 1.00959 1.09213 0.92465 1.78452 1.80231 1.80196 0.22807 0.22669 0.22738 0.69992 0.92532 0.91342 0.53417 0.90361 0.94131 1.13248 0.85914 0.98081 0.83904 1.31900 1.08612 0.99171 0.38313 0.20271 0.31537 1.13222 0.85949 0.94062 0.90681 1.20969 1.21334 1.05582 0.39382 0.42188 0.26685 1.13263 0.85887 0.98805 0.90904 1.07059 1.18664 1.08370 0.29963 0.29698 0.29729 1.13257 0.85897 0.97735 0.91642 1.00966 1.35310 0.99611 0.26385 0.43363 0.25858 1.15949 0.83055 0.89802 0.57772 0.97817 1.02938 0.97528 0.17388 0.17320 0.16643 1.16033 0.82966 0.94413 0.74874 0.82982 0.90272 1.01532 0.19780 0.20352 0.16152 1.17435 0.81396 0.73127 0.47561 0.86231 0.86589 0.86194 0.00445 -0.00389 -0.01697 1.17422 0.81424 0.72524 0.70706 0.92446 0.90640 0.89284 0.23120 0.20118 0.15827 1.17421 0.81421 0.72331 0.71588 0.91959 0.90982 0.89892 0.19896 0.21098 0.18957 1.17422 0.81427 0.72504 0.70048 0.88315 0.91672 0.92437 0.18111 0.18908 0.22848 1.17463 0.81358 0.79324 0.41292 0.90417 0.85566 0.70592 0.10220 0.04202 0.15858 1.17416 0.81393 0.74179 0.38500 0.91872 0.88024 0.87502 -0.07792 0.19928 -0.02595 1.17437 0.81378 0.76757 0.36714 0.91491 0.81585 0.82088 0.01991 0.17440 0.03237 1.17426 0.81377 0.74918 0.43962 0.90446 0.92306 0.80817 -0.15548 -0.10836 0.22670 1.17433 0.81372 0.76024 0.41313 0.95102 0.78211 0.85648 -0.17400 -0.01228 0.20374 1.17438 0.81392 0.75763 0.55441 0.94503 0.92304 0.75073 0.11891 0.08630 0.21681 1.17432 0.81395 0.74960 0.56441 0.92982 0.93284 0.77297 0.12765 0.05613 0.20079 1.17450 0.81349 0.77766 0.30276 0.81350 0.84599 0.92091 0.23352 0.20052 0.18601 1.17437 0.81400 0.75493 0.53192 0.91510 0.94928 0.75814 -0.02194 0.13755 0.20334 1.17436 0.81396 0.75413 0.62009 0.82841 0.95057 0.82633 -0.06431 0.00777 0.24334 0.51233 0.25921 0.51511 0.24474 0.51253 0.24769 0.51100 0.22547 0.51353 0.25998 0.51644 0.27552 0.51005 0.24253 0.51455 0.26868 0.51342 0.25992 0.51047 0.21154 0.50248 0.20162 0.50912 0.21937 0.44707 0.15634</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1243 -3.7592 4.2961</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0911</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.7859 -135.1978 -138.9471</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3617 0.2492 -3.0606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5244 -3.8875 -7.6368 -3.3617 0.2492 -3.0606</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">81.9826 21.8472 26.4674 18.0119 -4.3825 4.6618 20.3948 46.4809 4.0471 -1.8551</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7216.5917 -1734.6116 -985.1647 -140.3152 93.3267 81.6055 -192.7891 108.6579 -217.0092 -1524.1368 -1394.1127 -472.5312 -25.3635 49.0288 -4.9875</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.591018"
                                 y3="-1.506381"
                                 z3="0.060943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.004969"
                                 y3="1.26971"
                                 z3="-1.042981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.890245"
                                 y3="0.843264"
                                 z3="1.440842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.964033"
                                 y3="3.031569"
                                 z3="0.371931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.988635"
                                 y3="2.63333"
                                 z3="1.400923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.044611"
                                 y3="2.227191"
                                 z3="0.75437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.638479"
                                 y3="-1.760237"
                                 z3="-2.680194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.728763"
                                 y3="-0.74873"
                                 z3="0.15971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.408604"
                                 y3="-1.53803"
                                 z3="-1.009116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.075252"
                                 y3="-1.73971"
                                 z3="1.153087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.785013"
                                 y3="0.126946"
                                 z3="0.883049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.693317"
                                 y3="0.179515"
                                 z3="-0.510493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.220702"
                                 y3="-0.284879"
                                 z3="-0.592905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.335395"
                                 y3="0.168313"
                                 z3="0.363498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.132309"
                                 y3="-0.143588"
                                 z3="0.3461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.221047"
                                 y3="0.774587"
                                 z3="0.493481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.49617"
                                 y3="-1.501184"
                                 z3="0.119554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.573547"
                                 y3="0.372525"
                                 z3="0.391871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.865283"
                                 y3="-1.083365"
                                 z3="-1.714441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.833911"
                                 y3="-1.930414"
                                 z3="0.035613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.865317"
                                 y3="-0.979445"
                                 z3="0.169283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.168236"
                                 y3="-2.221427"
                                 z3="-0.587331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.679661"
                                 y3="-2.14421"
                                 z3="-1.577381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.908422"
                                 y3="-0.845284"
                                 z3="-1.708475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.524782"
                                 y3="-1.205287"
                                 z3="1.947028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.863805"
                                 y3="-2.348992"
                                 z3="1.631025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.380197"
                                 y3="-2.433095"
                                 z3="0.644723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.21027"
                                 y3="0.877243"
                                 z3="0.195867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.60237"
                                 y3="-0.512256"
                                 z3="1.263916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.332126"
                                 y3="0.661737"
                                 z3="1.737067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.702695"
                                 y3="-2.244742"
                                 z3="0.012112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.363085"
                                 y3="1.121889"
                                 z3="0.485473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.065496"
                                 y3="-2.985402"
                                 z3="-0.133044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.242686"
                                 y3="1.546941"
                                 z3="1.766392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 Cl 1 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.6137999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13ClN2O4/c1-14(2,3)13(19)10(7-16)12(18)9-5-4-8(15)6-11(9)17(20)21/h4-6,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,20,17,18,19,21,15,13,16,14,12,8,1,7,6,3,2,4,5/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,16.1,19.1,20.1,21.1/rA:34ClO1OO1O1NN1CCCCC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s8;s8;s2s8;s12;s3s13;s14;s6s15;s15;s16;s7s13;s17;s1s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 9.100348 0.000000 7.030770 3.289877 0.000000 5.252691 6.382405 4.559243 0.000000 6.333616 4.876576 2.595403 2.262657 0.000000 5.195903 5.444767 3.316606 1.280085 1.303099 0.000000 6.810647 4.178675 4.881039 6.727180 6.213409 5.907180 0.000000 9.351049 2.458545 3.497561 7.689552 5.935721 6.522390 4.317182 0.000000 10.056763 3.139227 4.904254 8.783183 7.234551 7.676637 4.129858 1.565673 0.000000 8.737932 3.726159 3.395411 7.736165 5.974954 6.489088 4.542282 1.547875 2.548259 0.000000 10.535922 2.860780 3.999184 8.291308 6.315471 7.146423 5.783762 1.551029 2.548355 2.545704 0.000000 8.473429 1.252676 2.738493 6.396756 4.819906 5.314209 3.562667 1.543683 2.478063 2.568422 2.513944 0.000000 6.951196 2.408926 2.349050 5.426024 4.168029 4.334502 2.621534 2.659316 3.450557 2.933322 3.879736 1.546301 0.000000 6.165915 3.212146 1.387115 4.368584 2.984228 3.171149 3.615968 3.521001 4.624577 3.430863 4.480039 2.514713 1.379804 0.000000 4.671039 4.587377 2.502611 3.665719 2.973982 2.572852 3.861049 4.902139 5.872206 4.571914 5.947790 3.933645 2.537391 1.500580 0.000000 4.092262 5.469653 3.253052 2.379237 2.407741 1.486355 4.967337 6.150784 7.180409 5.899793 7.046708 5.051045 3.761428 2.630563 1.431823 0.000000 4.095271 5.411987 3.596834 4.771180 4.358177 3.821591 3.530216 5.278990 6.011790 4.692865 6.533529 4.557797 3.060783 2.490253 1.423652 2.417520 0.000000 2.776687 6.792688 4.609487 2.728080 3.579274 2.430810 5.632709 7.391539 8.326327 7.017657 8.376580 6.334438 4.938298 3.914375 2.495618 1.414650 2.810771 0.000000 6.709304 3.250551 3.697071 5.995772 5.191948 5.051959 1.200947 3.438597 3.641337 3.679330 4.855522 2.527067 1.421881 2.483004 3.019832 4.225203 3.019035 5.124390 0.000000 2.789639 6.745122 4.851525 4.975069 5.108510 4.292468 4.411582 6.669368 7.327991 6.016919 7.937183 5.941403 4.420713 3.815319 2.486885 2.811098 1.407421 2.444894 4.179020 0.000000 1.807607 7.330014 5.249238 4.116019 4.779580 3.733606 5.386402 7.597590 8.376062 7.051054 8.749959 6.694846 5.189503 4.359019 2.863434 2.425975 2.426425 1.400892 5.092916 1.409258 0.000000 10.802458 4.132237 5.639772 9.728717 8.088812 8.579949 5.011135 2.190660 1.105429 2.764361 2.797093 3.449007 4.396962 5.474604 6.699670 8.046475 6.740382 9.170943 4.591402 8.031631 9.149867 0.000000 9.435911 3.520745 5.080897 8.644488 7.313561 7.570568 3.257671 2.228736 1.105323 2.825666 3.526140 2.740588 3.236168 4.505429 5.554937 6.901174 5.484733 7.925966 3.010798 6.713723 7.831616 1.789418 0.000000 10.667996 2.922194 5.377280 9.018515 7.519600 7.990642 4.473677 2.211568 1.104001 3.514121 2.770641 2.718835 3.893305 5.121818 6.419041 7.635569 6.692585 8.822602 4.050147 8.010185 8.973431 1.793944 1.792832 0.000000 8.337517 3.911054 2.669176 7.110482 5.232333 5.838124 5.027652 2.202844 3.521121 1.104068 2.831173 2.825860 2.999839 3.031132 4.130919 5.343743 4.426655 6.488268 4.021835 5.735408 6.636621 3.800443 3.825804 4.378817 0.000000 9.621270 4.580711 4.366776 8.783798 6.958639 7.524583 5.416269 2.178036 2.815104 1.105199 2.745607 3.514183 4.023981 4.515875 5.610347 6.933699 5.633175 8.016007 4.667451 6.897822 7.984465 2.576610 3.220204 3.808493 1.789107 0.000000 8.046109 4.116971 3.686230 7.648382 6.131030 6.427224 3.813317 2.211550 2.766001 1.105585 3.520476 2.873725 2.736966 3.320787 4.203417 5.611020 4.021254 6.586540 3.111654 5.273578 6.430053 3.055474 2.590329 3.801395 1.795666 1.783524 0.000000 11.061994 2.559713 4.495969 8.455255 6.554573 7.400512 6.010766 2.199990 2.815705 3.510415 1.102727 2.705702 4.229579 4.929005 6.425961 7.437983 7.116114 8.800489 5.135385 8.521588 9.263600 3.196392 3.823134 2.585484 3.823001 3.779052 4.378255 0.000000 11.301653 3.904314 4.906410 9.313301 7.304438 8.138828 6.461708 2.187599 2.764772 2.811628 1.105310 3.477019 4.764294 5.386553 6.806923 7.965889 7.257879 9.259630 5.624658 8.642380 9.542200 2.556727 3.799086 3.070436 3.227767 2.555577 3.802028 1.795878 0.000000 10.294607 3.140007 3.459372 7.791895 5.684247 6.639211 6.246694 2.200345 3.519424 2.772672 1.104743 2.823076 4.000727 4.254882 5.695910 6.671081 6.423676 8.024517 5.193967 7.808090 8.505851 3.796649 4.391425 3.804601 2.606982 3.048780 3.818537 1.786862 1.793223 0.000000 4.944013 5.216451 3.756928 5.751745 5.079975 4.727565 3.046638 4.679493 5.260012 3.978663 6.041388 4.205120 2.811861 2.650271 2.170476 3.413716 1.092715 3.903344 2.605444 2.154399 3.409965 5.901500 4.662793 6.033534 3.903968 4.846098 3.152760 6.689074 6.657504 6.064034 0.000000 2.931868 7.526370 5.346759 2.370045 3.809123 2.582503 6.583596 8.311639 9.287169 7.997706 9.210629 7.188381 5.858376 4.795821 3.472574 2.170025 3.903026 1.092556 6.085934 3.443443 2.182511 10.157497 8.922361 9.728516 7.415834 9.002279 7.624639 9.580859 10.128509 8.796870 4.995671 0.000000 2.933155 7.468903 5.725704 6.038976 6.183572 5.385243 4.659231 7.158936 7.663195 6.396457 8.505859 6.582028 5.086825 4.664604 3.470259 3.904247 2.174739 3.436470 4.644307 1.093196 2.180592 8.281568 6.949162 8.405085 6.224686 7.178591 5.528610 9.138737 9.121395 8.457172 2.480419 4.351568 0.000000 6.801723 3.949638 1.010185 3.798906 1.682249 2.592038 5.555736 4.472612 5.880082 4.381967 4.840394 3.613814 3.142986 1.969091 2.601101 2.878683 3.876437 4.222819 4.407078 4.955102 5.080263 6.633374 6.051298 6.290193 3.579853 5.320631 4.654866 5.252802 5.763591 4.184252 4.283468 4.799432 5.924024 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5061120 0.1534935 0.1314136</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= 233 234 234 234 235 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 62607 LenC2= 10512 LenP2D= 33659.</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= 244 RedAO= T EigKep= 5.51D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 233 234 234 234 234 MxSgAt= 34 MxSgA2= 34.</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">-1409.76506187099</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.23704202556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.528019845435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1407.33453117971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.902510845850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.05261584104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.718084661338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.16096473838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108348897334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.17926935177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018304613393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.28852771359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109258361816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30505681168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016529098092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30617219247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001115380791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30671788657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000545694103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30675130826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033421684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30675563100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004322741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30688819477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132563774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30686926397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018930798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30688967312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020409148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30689067276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000999637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30689091011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30689096540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30689096913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30689096970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30689096979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30689096983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1410.30689097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.406072119616e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.866587030660e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.272520105173e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=454274089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   939524096 MDV=   492602948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602948 LenY=   492542971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.35773894e-01 -1.47899755e+00 1.69023439e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045356502 -0.012924321 -0.005075848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019347355 0.068105760 -0.026472854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004575838 0.013882618 0.033007801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052961945 0.065218816 -0.050438489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061820593 0.023415586 0.066650182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012188680 -0.076857106 -0.013403765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019978544 -0.044927592 -0.079132446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000742246 0.007705774 0.004235434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458432 -0.004659087 -0.007843286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002617343 -0.001882640 0.006397302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005790696 0.005934613 -0.001807881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010138349 -0.060899087 0.028913852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001560174 -0.008567064 -0.015842229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013281438 -0.000344510 -0.001380977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014916214 0.001410534 0.000961854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008929665 -0.004760883 -0.001913842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003568125 -0.006784984 -0.001544651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003581746 0.010020829 0.000112752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014440871 0.041914006 0.073205158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915848 -0.010223778 -0.000840255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026010864 0.009091581 0.003241053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003786223 -0.003545979 0.004404487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004996378 -0.002797187 -0.002220226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001478455 0.003891005 -0.003110015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000562139 0.001913831 0.001749338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005730745 -0.003016779 0.000681308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004865238 -0.004689556 -0.003185663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507767 0.001368242 -0.002639904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903645 -0.006307473 0.001661832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002969471 0.002363578 0.004570402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000689928 0.001728770 -0.000266499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002418499 -0.000982249 0.000109280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292180 0.000716019 0.000160119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009921449 -0.004511288 -0.012943323</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079132446</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023715478</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">-1410.33825035758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827484292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024485345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827480880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827493895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827497815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827503639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827503896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827503908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827503910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827503913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1410.33827504</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">1.404609364775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.794442110035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.237360359076e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=454274089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   939524096 MDV=   492602948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602948 LenY=   492542971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">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 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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-100.744086 -18.848743 -18.848653 -18.813472 -18.778209 -14.258551 -14.028651 -10.026161 -10.024231 -10.019913 -10.013405 -9.997516 -9.979412 -9.974461 -9.972353 -9.966008 -9.965299 -9.935829 -9.897663 -9.894866 -9.887227 -9.222999 -7.049078 -7.034979 -7.034352 -1.158585 -1.009005 -0.995381 -0.975696 -0.871914 -0.850026 -0.826808 -0.783846 -0.769186 -0.751731 -0.726444 -0.692429 -0.633651 -0.628752 -0.622252 -0.610196 -0.584235 -0.575017 -0.557192 -0.519570 -0.512458 -0.506968 -0.488983 -0.482112 -0.473686 -0.461956 -0.447540 -0.436959 -0.410989 -0.405150 -0.404606 -0.400071 -0.386055 -0.382297 -0.378324 -0.366287 -0.354721 -0.346048 -0.339982 -0.331760 -0.328097 -0.325413 -0.322358 -0.316153 -0.315543 -0.312727 -0.307727 -0.301558 -0.298841 -0.296672 -0.294189 -0.280619 -0.272583 -0.233264 -0.217792 -0.181927 -0.116801 -0.096950 -0.089475 -0.077159 -0.053906 -0.024912 0.016251 0.026751 0.040939 0.056528 0.065052 0.086485 0.096364 0.100987 0.106464 0.111942 0.112668 0.117683 0.125726 0.136730 0.138535 0.150135 0.151114 0.155917 0.165172 0.166158 0.175500 0.178803 0.191014 0.196067 0.200756 0.202583 0.210355 0.221212 0.223883 0.230535 0.237825 0.247220 0.249373 0.271365 0.277163 0.277974 0.282814 0.284979 0.291308 0.304413 0.306559 0.312222 0.314869 0.327053 0.331915 0.342837 0.347523 0.349984 0.353612 0.364782 0.372232 0.376885 0.380803 0.390190 0.402866 0.407723 0.417671 0.426159 0.432254 0.439682 0.448942 0.456953 0.466405 0.471762 0.485011 0.487427 0.508187 0.509761 0.514833 0.531931 0.540663 0.546309 0.558507 0.569947 0.575534 0.590518 0.599750 0.604748 0.611412 0.624084 0.639427 0.644909 0.653583 0.662495 0.675877 0.696882 0.710035 0.746533 0.760037 0.772747 0.780086 0.789202 0.807658 0.816415 0.844230 0.854755 0.873269 0.878305 0.901325 0.922246 0.925938 0.940839 0.952527 0.968462 0.980902 0.998469 1.034482 1.046298 1.058740 1.064739 1.079595 1.090804 1.116127 1.128384 1.136276 1.142875 1.151161 1.168175 1.173133 1.187296 1.201173 1.249081 1.287777 1.298592 1.326163 1.340830 1.374976 1.418827 1.504567 1.680836 1.701566 1.763527 5.836470 5.868760 5.870954 8.782145 22.239027 22.417602 22.500922 22.520246 22.525355 22.562652 22.597117 22.619193 22.623559 22.641187 22.643528 22.671651 22.714032 22.724752 31.289835 31.485241 41.402651 41.496724 41.515757 41.544441 217.685835</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">137.016849 29.116297 29.116417 29.115520 29.116191 22.046993 22.047959 15.953879 15.956201 15.955815 15.955335 15.953884 15.952784 15.954018 15.953779 15.947425 15.953066 15.959414 15.956420 15.955997 15.956352 21.398237 20.478788 20.497792 20.498140 2.500580 2.619808 2.736749 2.659531 1.721841 2.192839 2.348069 1.816226 1.926011 1.572449 1.905934 1.962225 1.825885 1.344192 1.423376 1.600200 1.621073 2.152628 1.708160 1.714907 1.631102 1.940393 1.756628 1.931016 1.855176 1.883029 1.285263 1.190825 1.563800 1.421594 1.344840 1.345512 1.565034 1.478840 1.724248 1.326328 1.680769 1.208127 1.476010 1.505742 1.193029 1.376028 1.851633 1.816226 2.036587 2.194995 2.319488 1.862086 1.868291 1.508344 1.587076 2.381194 1.926476 1.796386 2.306333 2.527154 1.737256 1.719323 2.096250 1.835275 2.737976 1.986702 3.158558 1.907987 2.037577 1.647154 1.824829 1.392641 1.198894 1.388827 1.936356 1.431873 1.155881 1.692546 1.678521 1.520676 1.677862 2.049201 1.233282 1.478176 1.088544 1.371927 1.625243 1.683079 1.470684 1.592428 1.832813 1.929170 1.514822 1.556652 1.551067 1.387933 1.440563 1.382074 1.634034 1.547387 1.689744 1.453462 1.729068 1.503081 1.639802 1.387323 1.430567 2.171429 2.017010 1.632805 1.598601 2.087604 2.044945 1.675821 2.152927 1.731396 1.924687 1.116273 1.897455 1.991408 2.468452 2.249266 2.121667 2.159954 1.908937 2.017924 2.327125 2.163971 2.045515 2.633834 2.280203 2.509215 1.979610 2.299648 2.429339 2.575441 2.475270 2.284383 2.913070 2.082893 2.171783 2.174826 2.179299 2.262342 2.360981 2.367341 2.368955 2.256545 2.631765 2.722572 2.503357 2.165498 2.349241 2.711856 2.613843 2.406169 2.658397 2.369506 2.557291 2.830110 2.917838 3.487424 2.931579 2.651707 2.674040 2.901861 2.936890 2.870756 2.986186 3.071207 2.924242 3.079815 2.897026 2.667987 3.086848 3.078374 3.033106 3.136815 2.839901 2.801612 2.851390 2.903148 2.916370 2.927899 2.745699 2.730614 2.852504 2.823130 2.930355 2.902155 3.688493 3.229044 3.669085 3.035985 4.900724 5.334964 5.193197 5.178743 16.516473 16.516022 16.575625 34.868623 57.409647 57.408549 57.410880 57.405899 57.402249 57.398382 57.406273 57.396645 57.397618 57.399314 57.397040 57.385414 57.386777 57.396709 80.066719 80.058766 105.851990 105.840385 105.842718 105.842998 561.939539</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.404609364775D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9770.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T04:20:43.000+02:00</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.042545 -0.109510 -0.400545 -0.123410 -0.200249 0.037885 0.006437 0.231084 -0.735110 -0.755454 -0.736908 0.037092 0.115720 0.098812 0.224623 0.231514 -0.341158 -0.322489 -0.268858 -0.216688 -0.154643 0.228459 0.240151 0.239782 0.263535 0.226490 0.208042 0.247418 0.216769 0.226661 0.277993 0.295908 0.271508 0.396592</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="75">-14.25855 -14.02865 -10.02616 -10.02423 -10.01991 -10.01341 -9.99752 -9.97941 -9.97446 -9.97235 -9.96601 -9.96530 -9.93583 -9.89766 -9.89487 -9.88723 -9.22300 -7.04908 -7.03498 -7.03435 -1.15859 -1.00901 -0.99538 -0.97570 -0.87191 -0.85003 -0.82681 -0.78385 -0.76919 -0.75173 -0.72644 -0.69243 -0.63365 -0.62875 -0.62225 -0.61020 -0.58424 -0.57502 -0.55719 -0.51957 -0.51246 -0.50697 -0.48898 -0.48211 -0.47369 -0.46196 -0.44754 -0.43696 -0.41099 -0.40515 -0.40461 -0.40007 -0.38606 -0.38230 -0.37832 -0.36629 -0.35472 -0.34605 -0.33998 -0.33176 -0.32810 -0.32541 -0.32236 -0.31615 -0.31554 -0.31273 -0.30773 -0.30156 -0.29884 -0.29667 -0.29419 -0.28062 -0.27258 -0.23326 -0.21779</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.18193 -0.11680 -0.09695 -0.08948 -0.07716 -0.05391 -0.02491 0.01625 0.02675 0.04094 0.05653 0.06505 0.08649 0.09636 0.10099 0.10646 0.11194 0.11267 0.11768 0.12573 0.13673 0.13854 0.15013 0.15111 0.15592 0.16517 0.16616 0.17550 0.17880 0.19101 0.19607 0.20076 0.20258 0.21035 0.22121 0.22388 0.23054 0.23782 0.24722 0.24937 0.27136 0.27716 0.27797 0.28281 0.28498 0.29131 0.30441 0.30656 0.31222 0.31487 0.32705 0.33191 0.34284 0.34752 0.34998 0.35361 0.36478 0.37223 0.37689 0.38080 0.39019 0.40287 0.40772 0.41767 0.42616 0.43225 0.43968 0.44894 0.45695 0.46641 0.47176 0.48501 0.48743 0.50819 0.50976 0.51483 0.53193 0.54066 0.54631 0.55851 0.56995 0.57553 0.59052 0.59975 0.60475 0.61141 0.62408 0.63943 0.64491 0.65358 0.66249 0.67588 0.69688 0.71004 0.74653 0.76004 0.77275 0.78009 0.78920 0.80766 0.81641 0.84423 0.85476 0.87327 0.87830 0.90132 0.92225 0.92594 0.94084 0.95253 0.96846 0.98090 0.99847 1.03448 1.04630 1.05874 1.06474 1.07959 1.09080 1.11613 1.12838 1.13628 1.14288 1.15116 1.16817 1.17313 1.18730 1.20117 1.24908 1.28778 1.29859 1.32616 1.34083 1.37498 1.41883 1.50457 1.68084 1.70157 1.76353 5.83647 5.86876 5.87095 8.78214 22.23903 22.41760 22.50092 22.52025 22.52535 22.56265 22.59712 22.61919 22.62356 22.64119 22.64353 22.67165 22.71403 22.72475 31.28983 31.48524 41.40265 41.49672 41.51576 41.54444 217.68583</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="244">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|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|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-100.74409 -18.84874 -18.84865 -18.81347 -18.77821 -14.25855 -14.02865 -10.02616 -10.02423 -10.01991 -10.01341 -9.99752 -9.97941 -9.97446 -9.97235 -9.96601 -9.96530 -9.93583 -9.89766 -9.89487 -9.88723 -9.22300 -7.04908 -7.03498 -7.03435 -1.15859 -1.00901 -0.99538 -0.97570 -0.87191 -0.85003 -0.82681 -0.78385 -0.76919 -0.75173 -0.72644 -0.69243 -0.63365 -0.62875 -0.62225 -0.61020 -0.58424 -0.57502 -0.55719 -0.51957 -0.51246 -0.50697 -0.48898 -0.48211 -0.47369 -0.46196 -0.44754 -0.43696 -0.41099 -0.40515 -0.40461 -0.40007 -0.38606 -0.38230 -0.37832 -0.36629 -0.35472 -0.34605 -0.33998 -0.33176 -0.32810 -0.32541 -0.32236 -0.31615 -0.31554 -0.31273 -0.30773 -0.30156 -0.29884 -0.29667 -0.29419 -0.28062 -0.27258 -0.23326 -0.21779 -0.18193 -0.11680 -0.09695 -0.08948 -0.07716 -0.05391 -0.02491 0.01625 0.02675 0.04094 0.05653 0.06505 0.08649 0.09636 0.10099 0.10646 0.11194 0.11267 0.11768 0.12573 0.13673 0.13854 0.15013 0.15111 0.15592 0.16517 0.16616 0.17550 0.17880 0.19101 0.19607 0.20076 0.20258 0.21035 0.22121 0.22388 0.23054 0.23782 0.24722 0.24937 0.27136 0.27716 0.27797 0.28281 0.28498 0.29131 0.30441 0.30656 0.31222 0.31487 0.32705 0.33191 0.34284 0.34752 0.34998 0.35361 0.36478 0.37223 0.37689 0.38080 0.39019 0.40287 0.40772 0.41767 0.42616 0.43225 0.43968 0.44894 0.45695 0.46641 0.47176 0.48501 0.48743 0.50819 0.50976 0.51483 0.53193 0.54066 0.54631 0.55851 0.56995 0.57553 0.59052 0.59975 0.60475 0.61141 0.62408 0.63943 0.64491 0.65358 0.66249 0.67588 0.69688 0.71004 0.74653 0.76004 0.77275 0.78009 0.78920 0.80766 0.81641 0.84423 0.85476 0.87327 0.87830 0.90132 0.92225 0.92594 0.94084 0.95253 0.96846 0.98090 0.99847 1.03448 1.04630 1.05874 1.06474 1.07959 1.09080 1.11613 1.12838 1.13628 1.14288 1.15116 1.16817 1.17313 1.18730 1.20117 1.24908 1.28778 1.29859 1.32616 1.34083 1.37498 1.41883 1.50457 1.68084 1.70157 1.76353 5.83647 5.86876 5.87095 8.78214 22.23903 22.41760 22.50092 22.52025 22.52535 22.56265 22.59712 22.61919 22.62356 22.64119 22.64353 22.67165 22.71403 22.72475 31.28983 31.48524 41.40265 41.49672 41.51576 41.54444 217.68583</array>
                        <matrix cols="244"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.001365 -0.147474 -0.403155 -0.151418 -0.228958 0.037039 -0.018122 0.183959 -0.704737 -0.727457 -0.707683 0.068699 0.122236 0.095954 0.265256 0.248235 -0.338323 -0.318112 -0.253336 -0.222316 -0.115199 0.222326 0.234508 0.240869 0.249955 0.219955 0.212088 0.247482 0.209269 0.227244 0.284983 0.307236 0.276115 0.381515</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5549</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.3915 -137.1019 -140.5181</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4940 2.1361 -4.4102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6123 -4.0981 -7.5143 -2.4940 2.1361 -4.4102</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">117.5130 27.7969 15.1416 29.7633 -10.2585 5.9269 22.6893 49.5516 3.3505 0.5482</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7626.7605 -1903.0823 -984.8505 -68.3981 181.8421 173.7266 -262.2804 188.3299 -268.3458 -1628.5019 -1463.8227 -504.9960 -47.3613 93.9330 12.8227</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1410.338275</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.575E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.122E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.6334966,-3.0468177,-5.5866789,-1.854245,1.5881473,-3.2788897</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13Cl1N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6385652 -1.4565504 1.4989656</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.59101833"
                        y3="-1.50638135"
                        z3="0.06094295">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000409 -0.000003685 0.000001750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007444 -0.000011758 -0.000003670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009982 -0.000002200 -0.000009515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004167 -0.000014022 -0.000011518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006048 0.000002171 -0.000006165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026566 0.000018858 0.000015884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009908 0.000012397 0.000017819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010951 0.000012809 0.000012623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006212 -0.000001253 -0.000000513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005317 -0.000004472 -0.000003663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007883 -0.000001386 -0.000002665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009309 0.000021894 0.000016138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007641 -0.000011283 -0.000030348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001461 -0.000009345 0.000006940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004816 -0.000007114 -0.000008606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007117 -0.000000770 -0.000003798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006030 0.000000875 0.000001204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003496 0.000007552 -0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001933 -0.000019793 -0.000006162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004215 -0.000000457 0.000001925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001574 -0.000008728 -0.000001171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002880 -0.000000343 -0.000000554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001146 -0.000001652 -0.000002528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000274 0.000000716 -0.000001234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003869 0.000006672 -0.000000884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000557 0.000004889 0.000001717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005821 0.000001623 0.000004585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002666 0.000001537 -0.000001689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000862 0.000008303 0.000000890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002898 -0.000000802 0.000003210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002038 -0.000002075 0.000003506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002029 -0.000004049 -0.000002000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001086 -0.000001741 0.000001235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005541 0.000006633 0.000007873</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.00496883"
                        y3="1.26971038"
                        z3="-1.0429809"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.89024451"
                        y3="0.84326448"
                        z3="1.44084204"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.9640325"
                        y3="3.03156861"
                        z3="0.37193131"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.98863458"
                        y3="2.63333028"
                        z3="1.40092322"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.0446109"
                        y3="2.22719092"
                        z3="0.75436956"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.63847872"
                        y3="-1.76023703"
                        z3="-2.68019377"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.72876334"
                        y3="-0.74872981"
                        z3="0.15971036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.40860436"
                        y3="-1.53803015"
                        z3="-1.0091155"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.07525166"
                        y3="-1.73970964"
                        z3="1.15308718"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.78501334"
                        y3="0.12694551"
                        z3="0.88304869"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69331703"
                        y3="0.17951451"
                        z3="-0.51049269"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.22070199"
                        y3="-0.28487873"
                        z3="-0.592905"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.33539475"
                        y3="0.16831336"
                        z3="0.3634976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1323091"
                        y3="-0.14358771"
                        z3="0.34610018"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22104736"
                        y3="0.7745871"
                        z3="0.49348089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.4961704"
                        y3="-1.50118408"
                        z3="0.11955428"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.57354718"
                        y3="0.3725249"
                        z3="0.39187063"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.86528259"
                        y3="-1.08336467"
                        z3="-1.71444147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.83391064"
                        y3="-1.93041377"
                        z3="0.03561261"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.86531703"
                        y3="-0.97944522"
                        z3="0.16928267"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.16823576"
                        y3="-2.2214271"
                        z3="-0.58733114"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.67966092"
                        y3="-2.14421005"
                        z3="-1.57738085"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.90842168"
                        y3="-0.84528403"
                        z3="-1.70847455"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.52478173"
                        y3="-1.2052868"
                        z3="1.94702789"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.86380492"
                        y3="-2.34899192"
                        z3="1.6310252"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.38019688"
                        y3="-2.4330949"
                        z3="0.64472274"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21027019"
                        y3="0.87724269"
                        z3="0.19586747"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.60236971"
                        y3="-0.51225593"
                        z3="1.2639162"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3321262"
                        y3="0.66173687"
                        z3="1.73706729"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.70269468"
                        y3="-2.24474198"
                        z3="0.01211227"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.36308505"
                        y3="1.12188913"
                        z3="0.48547327"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.06549569"
                        y3="-2.98540249"
                        z3="-0.13304362"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.24268634"
                        y3="1.54694063"
                        z3="1.76639202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">295.6137999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13ClN2O4/c1-14(2,3)13(19)10(7-16)12(18)9-5-4-8(15)6-11(9)17(20)21/h4-6,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,20,17,18,19,21,15,13,16,14,12,8,1,7,6,3,2,4,5/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,16.1,19.1,20.1,21.1/rA:34ClO1OO1O1NN1CCCCC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s8;s8;s2s8;s12;s3s13;s14;s6s15;s15;s16;s7s13;s17;s1s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s20;s3;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183149</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13ClN2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.59102"
                        y3="-1.50638"
                        z3="0.06094"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.00497"
                        y3="1.26971"
                        z3="-1.04298"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.89025"
                        y3="0.84326"
                        z3="1.44084"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.96403"
                        y3="3.03157"
                        z3="0.37193"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.98864"
                        y3="2.63333"
                        z3="1.40092"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.04461"
                        y3="2.22719"
                        z3="0.75437"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.63848"
                        y3="-1.76024"
                        z3="-2.68019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.72876"
                        y3="-0.74873"
                        z3="0.15971"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.4086"
                        y3="-1.53803"
                        z3="-1.00912"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.07525"
                        y3="-1.73971"
                        z3="1.15309"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.78501"
                        y3="0.12695"
                        z3="0.88305"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69332"
                        y3="0.17952"
                        z3="-0.51049"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2207"
                        y3="-0.28488"
                        z3="-0.59291"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.3354"
                        y3="0.16831"
                        z3="0.3635"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.13231"
                        y3="-0.14359"
                        z3="0.3461"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.22105"
                        y3="0.77459"
                        z3="0.49348"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.49617"
                        y3="-1.50118"
                        z3="0.11955"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.57355"
                        y3="0.37253"
                        z3="0.39187"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.86528"
                        y3="-1.08337"
                        z3="-1.71444"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.83391"
                        y3="-1.93041"
                        z3="0.03561"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.86532"
                        y3="-0.97945"
                        z3="0.16928"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.16824"
                        y3="-2.22143"
                        z3="-0.58733"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.67966"
                        y3="-2.14421"
                        z3="-1.57738"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.90842"
                        y3="-0.84528"
                        z3="-1.70848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.52478"
                        y3="-1.20529"
                        z3="1.94703"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.86381"
                        y3="-2.34899"
                        z3="1.63103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3802"
                        y3="-2.4331"
                        z3="0.64472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21027"
                        y3="0.87724"
                        z3="0.19587"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.60237"
                        y3="-0.51226"
                        z3="1.26392"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33213"
                        y3="0.66174"
                        z3="1.73707"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7027"
                        y3="-2.24474"
                        z3="0.01211"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.36308"
                        y3="1.12189"
                        z3="0.48547"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0655"
                        y3="-2.9854"
                        z3="-0.13304"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.24269"
                        y3="1.54694"
                        z3="1.76639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 14 H 13 Cl 1 N 2 O 4"/>
               <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/C14H13ClN2O4/c1-14(2,3)13(19)10(7-16)12(18)9-5-4-8(15)6-11(9)17(20)21/h4-6,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,20,17,18,19,21,15,13,16,14,12,8,1,7,6,3,2,4,5/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,16.1,19.1,20.1,21.1/rA:34ClO1OO1O1NN1CCCCC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s8;s8;s2s8;s12;s3s13;s14;s6s15;s15;s16;s7s13;s17;s1s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s20;s3;/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-2082.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=000183149-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183149</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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">0.000214 0.000046 0.106672 0.029031</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">-1.563530e-05</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">1742.1341249041</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.591018"
                                 y3="-1.506381"
                                 z3="0.060943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.004969"
                                 y3="1.26971"
                                 z3="-1.042981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.890245"
                                 y3="0.843264"
                                 z3="1.440842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.964033"
                                 y3="3.031569"
                                 z3="0.371931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.988635"
                                 y3="2.63333"
                                 z3="1.400923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.044611"
                                 y3="2.227191"
                                 z3="0.75437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.638479"
                                 y3="-1.760237"
                                 z3="-2.680194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.728763"
                                 y3="-0.74873"
                                 z3="0.15971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.408604"
                                 y3="-1.53803"
                                 z3="-1.009116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.075252"
                                 y3="-1.73971"
                                 z3="1.153087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.785013"
                                 y3="0.126946"
                                 z3="0.883049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.693317"
                                 y3="0.179515"
                                 z3="-0.510493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.220702"
                                 y3="-0.284879"
                                 z3="-0.592905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.335395"
                                 y3="0.168313"
                                 z3="0.363498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.132309"
                                 y3="-0.143588"
                                 z3="0.3461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.221047"
                                 y3="0.774587"
                                 z3="0.493481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.49617"
                                 y3="-1.501184"
                                 z3="0.119554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.573547"
                                 y3="0.372525"
                                 z3="0.391871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.865283"
                                 y3="-1.083365"
                                 z3="-1.714441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.833911"
                                 y3="-1.930414"
                                 z3="0.035613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.865317"
                                 y3="-0.979445"
                                 z3="0.169283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.168236"
                                 y3="-2.221427"
                                 z3="-0.587331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.679661"
                                 y3="-2.14421"
                                 z3="-1.577381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.908422"
                                 y3="-0.845284"
                                 z3="-1.708475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.524782"
                                 y3="-1.205287"
                                 z3="1.947028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.863805"
                                 y3="-2.348992"
                                 z3="1.631025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.380197"
                                 y3="-2.433095"
                                 z3="0.644723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.21027"
                                 y3="0.877243"
                                 z3="0.195867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.60237"
                                 y3="-0.512256"
                                 z3="1.263916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.332126"
                                 y3="0.661737"
                                 z3="1.737067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.702695"
                                 y3="-2.244742"
                                 z3="0.012112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.363085"
                                 y3="1.121889"
                                 z3="0.485473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.065496"
                                 y3="-2.985402"
                                 z3="-0.133044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.242686"
                                 y3="1.546941"
                                 z3="1.766392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 Cl 1 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.6137999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13ClN2O4/c1-14(2,3)13(19)10(7-16)12(18)9-5-4-8(15)6-11(9)17(20)21/h4-6,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,20,17,18,19,21,15,13,16,14,12,8,1,7,6,3,2,4,5/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,16.1,19.1,20.1,21.1/rA:34ClO1OO1O1NN1CCCCC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s8;s8;s2s8;s12;s3s13;s14;s6s15;s15;s16;s7s13;s17;s1s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 9.100347 0.000000 7.030770 3.289877 0.000000 5.252690 6.382406 4.559244 0.000000 6.333615 4.876577 2.595404 2.262657 0.000000 5.195903 5.444768 3.316606 1.280086 1.303098 0.000000 6.810647 4.178674 4.881039 6.727181 6.213409 5.907181 0.000000 9.351048 2.458545 3.497560 7.689552 5.935721 6.522390 4.317182 0.000000 10.056762 3.139226 4.904254 8.783183 7.234551 7.676637 4.129857 1.565673 0.000000 8.737932 3.726159 3.395411 7.736166 5.974954 6.489089 4.542282 1.547875 2.548259 0.000000 10.535921 2.860779 3.999183 8.291308 6.315470 7.146422 5.783762 1.551029 2.548356 2.545704 0.000000 8.473429 1.252675 2.738492 6.396756 4.819906 5.314209 3.562667 1.543684 2.478063 2.568423 2.513944 0.000000 6.951195 2.408926 2.349050 5.426025 4.168029 4.334503 2.621534 2.659315 3.450556 2.933322 3.879736 1.546302 0.000000 6.165915 3.212146 1.387115 4.368585 2.984228 3.171149 3.615968 3.521000 4.624576 3.430863 4.480038 2.514713 1.379804 0.000000 4.671039 4.587377 2.502611 3.665720 2.973982 2.572853 3.861049 4.902138 5.872205 4.571915 5.947790 3.933645 2.537391 1.500580 0.000000 4.092262 5.469653 3.253052 2.379237 2.407741 1.486355 4.967337 6.150783 7.180409 5.899793 7.046707 5.051044 3.761428 2.630563 1.431823 0.000000 4.095271 5.411986 3.596834 4.771181 4.358177 3.821591 3.530216 5.278989 6.011789 4.692865 6.533528 4.557797 3.060782 2.490253 1.423652 2.417520 0.000000 2.776687 6.792688 4.609487 2.728080 3.579273 2.430810 5.632710 7.391539 8.326327 7.017657 8.376580 6.334437 4.938298 3.914375 2.495618 1.414650 2.810772 0.000000 6.709304 3.250550 3.697071 5.995773 5.191948 5.051959 1.200947 3.438596 3.641336 3.679330 4.855522 2.527066 1.421881 2.483004 3.019832 4.225203 3.019035 5.124390 0.000000 2.789639 6.745123 4.851525 4.975070 5.108510 4.292468 4.411583 6.669368 7.327991 6.016920 7.937183 5.941404 4.420713 3.815320 2.486885 2.811099 1.407422 2.444895 4.179021 0.000000 1.807607 7.330014 5.249238 4.116019 4.779579 3.733606 5.386403 7.597590 8.376062 7.051055 8.749958 6.694846 5.189503 4.359019 2.863434 2.425975 2.426426 1.400892 5.092916 1.409258 0.000000 10.802458 4.132237 5.639772 9.728718 8.088812 8.579949 5.011135 2.190660 1.105430 2.764360 2.797094 3.449007 4.396962 5.474604 6.699670 8.046475 6.740382 9.170943 4.591401 8.031631 9.149867 0.000000 9.435911 3.520745 5.080897 8.644488 7.313561 7.570568 3.257671 2.228735 1.105322 2.825666 3.526141 2.740588 3.236168 4.505429 5.554937 6.901174 5.484733 7.925966 3.010797 6.713723 7.831616 1.789418 0.000000 10.667996 2.922194 5.377280 9.018516 7.519601 7.990643 4.473677 2.211568 1.104001 3.514121 2.770642 2.718835 3.893306 5.121819 6.419041 7.635569 6.692585 8.822602 4.050147 8.010185 8.973431 1.793944 1.792832 0.000000 8.337517 3.911054 2.669175 7.110483 5.232333 5.838124 5.027653 2.202844 3.521121 1.104069 2.831173 2.825861 2.999839 3.031132 4.130919 5.343743 4.426655 6.488268 4.021835 5.735408 6.636622 3.800443 3.825805 4.378818 0.000000 9.621270 4.580711 4.366775 8.783799 6.958639 7.524583 5.416269 2.178036 2.815104 1.105199 2.745608 3.514184 4.023981 4.515875 5.610347 6.933699 5.633175 8.016007 4.667450 6.897822 7.984465 2.576609 3.220204 3.808493 1.789106 0.000000 8.046109 4.116971 3.686230 7.648383 6.131030 6.427224 3.813318 2.211550 2.766001 1.105585 3.520476 2.873726 2.736966 3.320787 4.203417 5.611020 4.021254 6.586540 3.111654 5.273578 6.430053 3.055474 2.590330 3.801395 1.795666 1.783524 0.000000 11.061993 2.559712 4.495969 8.455256 6.554573 7.400512 6.010765 2.199991 2.815705 3.510415 1.102728 2.705702 4.229579 4.929005 6.425961 7.437983 7.116114 8.800489 5.135384 8.521588 9.263600 3.196392 3.823134 2.585484 3.823002 3.779053 4.378256 0.000000 11.301653 3.904314 4.906410 9.313302 7.304439 8.138828 6.461708 2.187600 2.764772 2.811628 1.105311 3.477019 4.764294 5.386553 6.806923 7.965889 7.257879 9.259630 5.624657 8.642380 9.542200 2.556727 3.799086 3.070436 3.227767 2.555578 3.802029 1.795878 0.000000 10.294606 3.140007 3.459371 7.791896 5.684247 6.639210 6.246694 2.200345 3.519424 2.772672 1.104742 2.823076 4.000726 4.254882 5.695910 6.671081 6.423676 8.024516 5.193967 7.808091 8.505851 3.796649 4.391425 3.804601 2.606982 3.048780 3.818537 1.786862 1.793224 0.000000 4.944013 5.216452 3.756928 5.751746 5.079975 4.727565 3.046638 4.679493 5.260012 3.978664 6.041388 4.205120 2.811861 2.650271 2.170476 3.413716 1.092714 3.903344 2.605444 2.154399 3.409964 5.901500 4.662793 6.033534 3.903969 4.846098 3.152760 6.689074 6.657504 6.064034 0.000000 2.931868 7.526370 5.346760 2.370046 3.809123 2.582503 6.583596 8.311639 9.287168 7.997707 9.210628 7.188381 5.858376 4.795821 3.472574 2.170025 3.903026 1.092556 6.085935 3.443443 2.182511 10.157497 8.922361 9.728516 7.415835 9.002279 7.624639 9.580858 10.128509 8.796870 4.995671 0.000000 2.933155 7.468903 5.725704 6.038976 6.183571 5.385242 4.659231 7.158936 7.663195 6.396457 8.505860 6.582028 5.086825 4.664604 3.470259 3.904247 2.174740 3.436470 4.644307 1.093196 2.180591 8.281569 6.949162 8.405085 6.224686 7.178591 5.528611 9.138737 9.121395 8.457171 2.480419 4.351568 0.000000 6.801723 3.949638 1.010187 3.798906 1.682249 2.592037 5.555736 4.472613 5.880082 4.381969 4.840394 3.613814 3.142986 1.969092 2.601101 2.878683 3.876437 4.222818 4.407078 4.955103 5.080263 6.633374 6.051298 6.290193 3.579853 5.320632 4.654866 5.252803 5.763592 4.184252 4.283469 4.799432 5.924024 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13ClN2O4</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="5.299048"
                                 y3="-1.503796"
                                 z3="-0.264874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.266759"
                                 y3="1.064284"
                                 z3="1.422801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.043064"
                                 y3="1.447531"
                                 z3="-0.971275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.808511"
                                 y3="2.960499"
                                 z3="0.942622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.87701"
                                 y3="3.03044"
                                 z3="-0.233825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.888785"
                                 y3="2.380026"
                                 z3="0.267512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.063277"
                                 y3="-2.442756"
                                 z3="1.976572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.981733"
                                 y3="-0.372965"
                                 z3="-0.439341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.738849"
                                 y3="-1.492738"
                                 z3="0.350731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.305475"
                                 y3="-0.979378"
                                 z3="-1.692679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.977874"
                                 y3="0.743709"
                                 z3="-0.847304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.957254"
                                 y3="0.217778"
                                 z3="0.552841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.502996"
                                 y3="-0.306825"
                                 z3="0.52162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.559936"
                                 y3="0.415495"
                                 z3="-0.180342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.896574"
                                 y3="0.05656"
                                 z3="-0.218901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.014576"
                                 y3="0.922089"
                                 z3="0.007036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.213649"
                                 y3="-1.308234"
                                 z3="-0.471058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.34956"
                                 y3="0.454077"
                                 z3="0.011209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.224362"
                                 y3="-1.461648"
                                 z3="1.30296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.534074"
                                 y3="-1.794865"
                                 z3="-0.493522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.594998"
                                 y3="-0.901072"
                                 z3="-0.245367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.493966"
                                 y3="-1.952865"
                                 z3="-0.312636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.054864"
                                 y3="-2.289315"
                                 z3="0.696227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.254746"
                                 y3="-1.068768"
                                 z3="1.229889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.702698"
                                 y3="-0.224051"
                                 z3="-2.226634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.084772"
                                 y3="-1.349282"
                                 z3="-2.383572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.654598"
                                 y3="-1.83516"
                                 z3="-1.43516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.41724"
                                 y3="1.222698"
                                 z3="0.043503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.791518"
                                 y3="0.3130"
                                 z3="-1.45901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.469536"
                                 y3="1.524482"
                                 z3="-1.440971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.396928"
                                 y3="-2.008651"
                                 z3="-0.661866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.161813"
                                 y3="1.155241"
                                 z3="0.216858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.729748"
                                 y3="-2.850731"
                                 z3="-0.698301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.362235"
                                 y3="2.193104"
                                 z3="-1.003955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 Cl 1 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">295.6137999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13ClN2O4/c1-14(2,3)13(19)10(7-16)12(18)9-5-4-8(15)6-11(9)17(20)21/h4-6,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,20,17,18,19,21,15,13,16,14,12,8,1,7,6,3,2,4,5/E:(1,2,3)(20,21)/CRV:4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,16.1,19.1,20.1,21.1/rA:34ClO1OO1O1NN1CCCCC3C3C3C3C3C3C3C2C3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;;s8;s8;s8;s2s8;s12;s3s13;s14;s6s15;s15;s16;s7s13;s17;s1s18s20;s9;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5061120 0.1534935 0.1314136</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= 12246 NPrTT= 62607 LenC2= 10512 LenP2D= 33659.</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= 244 RedAO= T EigKep= 5.51D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 233 233 234 234 234 MxSgAt= 34 MxSgA2= 34.</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">-1409.78388493259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.88063830074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096753368148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1407.19294547439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.687692826352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.98993554565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.796990071262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1409.64461582340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.345319722253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.30146904489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.656853221492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.31300819310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011539148210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33173375583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018725562729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33771915971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005985403885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33809500926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375849549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33814296959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047960325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33814961225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006642661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829120902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141596767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33827446969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016739321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829293015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018460452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829325281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829366693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829376697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829379715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829379905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829379934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829379938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1410.33829379933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-1410.33829380</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.404609266008e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.794441791673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.237360106962e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=454274489.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200554 IEndB=      200554 NGot=   939524096 MDV=   492602548</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602548 LenY=   492542571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523508 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=454084179.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 6.84D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 6.09D+02 6.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.35D+00 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.59D-03 4.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 7.72D-07 6.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.15D-10 1.28D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.18D-14 2.47D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 513 with 105 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 201.97 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">276.722 -3.414 203.463 -0.952 -3.903 125.734</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">497.746 0.874 484.691 16.060 -34.617 267.462</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">PT3053.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T04:33:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.001327 -0.147515 -0.403110 -0.151421 -0.228949 0.037068 -0.018018 0.183690 -0.704681 -0.727496 -0.707590 0.069017 0.122225 0.095818 0.265426 0.248207 -0.338319 -0.318204 -0.253545 -0.222354 -0.115096 0.222304 0.234473 0.240861 0.249953 0.219972 0.212099 0.247478 0.209278 0.227233 0.284977 0.307248 0.276128 0.381513</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">0.001327 -0.147515 -0.021597 -0.151421 -0.228949 0.037068 -0.018018 0.183690 -0.007043 -0.045472 -0.023600 0.069017 0.122225 0.095818 0.265426 0.248207 -0.053342 -0.010955 -0.253545 0.053774 -0.115096</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">6.74312797e-01 -8.64342900e-01 -1.89064304e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.76721831e+02 -3.41364991e+00 2.03462724e+02 -9.51878414e-01 -3.90289446e+00 1.25733757e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.6723 -1.5905 -0.0013 -0.0012 0.0016 2.6154 23.6494 28.6335 31.1220</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">23.3245 28.5775 31.0730 42.5125 49.1433 56.6075 109.7552 123.5788 134.3800 147.3396 161.2134 190.4353 197.7087 214.2551 236.9762 253.5962 268.4174 270.7867 286.0690 312.0393 331.4510 345.5825 362.3678 370.1259 378.4801 425.8435 428.8093 444.3727 454.4455 483.3050 549.2801 568.2370 583.9027 600.6120 641.0836 652.0329 687.4649 700.9022 707.4462 736.3093 740.2132 779.7964 815.3992 841.3158 853.3814 904.6681 929.2706 937.7634 955.8654 973.4558 975.3646 1010.9943 1033.3344 1058.3727 1097.1806 1118.7442 1144.0499 1151.6393 1191.9894 1196.0143 1234.9858 1251.3988 1258.2222 1291.3080 1300.7455 1342.6568 1372.4967 1378.0906 1381.0980 1402.4635 1406.0572 1455.1304 1464.2394 1468.4714 1470.3934 1475.8753 1482.1179 1499.3115 1548.0871 1592.5002 1600.1900 1618.1942 2139.5491 2978.7151 2980.6719 2987.9576 3071.8867 3077.5946 3083.3210 3088.3486 3091.9673 3102.2880 3170.6623 3187.1499 3189.4684 3197.8762</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.2553 4.4311 4.3828 10.4663 8.5969 13.2589 6.4559 11.3028 8.0182 5.9899 9.2518 5.0440 1.5071 1.7731 6.7020 1.1500 1.1907 2.8728 4.9845 8.2771 4.0277 2.9965 2.3253 7.5934 6.1187 5.7572 4.2540 7.3578 6.1300 6.5817 5.1193 4.8733 7.5487 5.7055 5.4725 5.9020 4.9487 1.8225 5.9979 5.1329 3.3249 5.8176 3.5004 1.7523 3.4841 1.4656 1.7888 1.5506 1.2048 1.4344 3.5203 1.4372 1.5247 3.7495 4.0979 2.8804 3.7365 1.9427 2.5861 6.9811 3.3950 2.9143 1.8131 2.4237 1.7708 3.4688 1.1774 1.2506 4.3695 1.2082 5.5284 1.0494 2.4650 1.0589 1.0554 1.0553 1.0512 1.0654 8.2412 6.8204 8.5835 8.5311 12.5966 1.0345 1.0350 1.0356 1.0995 1.1002 1.1002 1.1003 1.1005 1.0996 1.0893 1.0954 1.0948 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0017 0.0021 0.0025 0.0111 0.0122 0.0250 0.0458 0.1017 0.0853 0.0766 0.1417 0.1078 0.0347 0.0480 0.2218 0.0436 0.0505 0.1241 0.2403 0.4748 0.2607 0.2108 0.1799 0.6129 0.5164 0.6151 0.4609 0.8560 0.7459 0.9058 0.9100 0.9271 1.5164 1.2126 1.3252 1.4784 1.3780 0.5275 1.7686 1.6396 1.0734 2.0843 1.3712 0.7308 1.4950 0.7067 0.9101 0.8034 0.6486 0.8009 1.9732 0.8655 0.9592 2.4746 2.9065 2.1240 2.8814 1.5180 2.1650 5.8837 3.0508 2.6889 1.6912 2.3812 1.7653 3.6843 1.3067 1.3994 4.9105 1.4001 6.4396 1.3091 3.1138 1.3454 1.3444 1.3544 1.3605 1.4111 11.6368 10.1910 12.9497 13.1618 33.9741 5.4079 5.4177 5.4474 6.1129 6.1397 6.1626 6.1834 6.1990 6.2353 6.4519 6.5561 6.5616 6.4256</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">1.4617 0.2026 0.5032 1.9440 0.5320 2.6697 0.7152 4.3284 1.0027 0.3288 0.8541 0.9334 1.5411 1.6253 2.6897 1.1383 0.6863 1.9713 15.0948 1.2712 7.2549 1.8441 0.2363 0.4435 11.6644 1.6352 3.0960 1.0225 0.4421 11.0203 9.4756 12.4541 6.7945 0.4397 5.7722 9.5860 29.6705 59.0250 22.1030 19.1865 45.5650 4.9227 6.9190 27.6512 73.7190 19.2490 2.3603 7.8966 0.8189 12.6712 91.2211 0.6683 4.7451 83.1220 27.4668 48.4659 39.0201 32.9493 35.7694 218.1691 9.9578 16.0150 38.2244 55.2522 315.1668 10.0990 17.1089 21.7534 47.6230 15.8649 33.9125 0.7501 124.7027 3.0069 2.2827 10.8733 18.2633 38.1717 12.8980 21.7826 108.3051 53.2314 43.1187 21.0564 23.7574 26.8839 25.8717 34.0295 27.0719 32.0059 17.9426 20.4911 0.1350 2.0468 3.2193 558.2560</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">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 1 1</array>
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   </module>
</module>
