<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.98752"
                        y3="-1.6028"
                        z3="0.00008"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.51769"
                        y3="-1.04542"
                        z3="-0.00059"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2636"
                        y3="-0.74721"
                        z3="0.00031"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.12307"
                        y3="1.12685"
                        z3="-0.00092"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.35492"
                        y3="1.39539"
                        z3="-0.00034"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.70119"
                        y3="1.08025"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03072"
                        y3="1.05158"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7765"
                        y3="0.53333"
                        z3="-0.00057"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.94868"
                        y3="2.12839"
                        z3="-0.00068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48859"
                        y3="-0.27777"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.31321"
                        y3="1.86118"
                        z3="-0.00077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.85801"
                        y3="-0.5291"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9509"
                        y3="0.37939"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.42695"
                        y3="0.45614"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.23399"
                        y3="0.30141"
                        z3="-0.00068"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.1209"
                        y3="1.17089"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.03768"
                        y3="-1.02442"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.37086"
                        y3="0.55344"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.29091"
                        y3="-1.6360"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.44114"
                        y3="-0.84233"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.94177"
                        y3="-1.41619"
                        z3="-0.00075"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.91956"
                        y3="-2.92915"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.60409"
                        y3="3.15936"
                        z3="-0.00083"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7795"
                        y3="-1.1141"
                        z3="0.00007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.03851"
                        y3="2.68192"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.22787"
                        y3="-1.5602"
                        z3="-0.00012"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.56235"
                        y3="2.39621"
                        z3="-0.00068"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.76805"
                        y3="2.09903"
                        z3="-0.00052"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.06279"
                        y3="2.25712"
                        z3="0.00038"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.13108"
                        y3="-1.64224"
                        z3="-0.00055"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.28227"
                        y3="1.15306"
                        z3="0.00048"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.36964"
                        y3="-2.72491"
                        z3="-0.00045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.40076"
                        y3="-0.97872"
                        z3="0.90254"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.40048"
                        y3="-0.97902"
                        z3="-0.90432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.9360"
                        y3="-3.34061"
                        z3="-0.00057"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.39444"
                        y3="-3.32308"
                        z3="-0.8817"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.39468"
                        y3="-3.32278"
                        z3="0.88098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <formula concise="C16H15ClN2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6357999999998</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/C16H15ClN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10,18-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,12,18,19,9,10,16,17,8,20,7,13,15,14,1,5,6,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;s6;s3s5s6;s2s4s8;s13;s13;s16;s17;s1s18s19;s2;s21;s9;s10;s11;s12;s5;s6;s16;s17;s18;s19;s21;s21;s22;s22;s22;/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-1635.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=000295293.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 14 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 0 0 2 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="38">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 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 16 16 17 17 18 18 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">20 15 21 14 15 7 14 27 13 14 28 9 10 11 12 15 11 23 12 24 25 26 16 17 18 29 19 30 20 31 20 32 22 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7232 1.3764 1.4716 1.2144 1.2132 1.4276 1.4253 1.0221 1.4328 1.4189 1.021 1.415 1.406 1.4063 1.4044 1.4758 1.3904 1.087 1.3923 1.0965 1.0953 1.0954 1.4126 1.4065 1.3941 1.0878 1.3945 1.0971 1.3975 1.091 1.3975 1.0917 1.5131 1.1036 1.1036 1.0966 1.0988 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">15 7 7 14 13 13 14 5 5 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 6 6 16 3 3 5 2 2 4 13 13 18 13 13 19 16 16 20 17 17 20 1 1 18 2 2 2 22 22 33 21 21 21 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">21 14 27 27 14 28 28 9 10 10 12 15 15 11 23 23 12 24 24 9 25 25 10 26 26 16 17 17 5 6 6 4 8 8 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 22 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">116.488 124.8426 115.6445 119.5129 124.6203 115.5297 119.85 116.5123 122.9403 120.5474 119.9219 118.2754 121.8027 119.3671 121.0715 119.5614 119.4053 120.701 119.8936 120.3141 119.2984 120.3876 120.4441 119.4233 120.1326 116.6372 122.822 120.5408 123.492 123.8258 112.6822 120.9798 110.9359 128.0843 119.6335 121.0161 119.3504 119.5504 120.7355 119.7141 119.1707 120.3708 120.4585 119.381 120.1486 120.4704 119.0694 119.2071 121.7235 103.7524 107.6088 107.6083 113.7235 113.7235 109.8907 111.1974 111.4281 111.428 107.9631 107.963 106.6552</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">21 21 15 15 15 14 14 27 27 7 7 27 27 14 14 28 28 13 13 28 28 5 5 10 10 5 5 9 9 12 12 15 15 11 11 15 15 11 11 12 12 7 7 23 23 7 7 24 24 6 6 17 17 6 6 16 16 13 13 29 29 13 13 30 30 16 16 31 31 17 17 32 32 2 2 2 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">15 15 21 21 21 7 7 7 7 14 14 14 14 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 8 22 33 34 9 10 9 10 3 6 3 6 16 17 16 17 3 5 3 5 11 23 11 23 12 24 12 24 9 25 9 25 10 26 10 26 2 4 2 4 8 25 8 25 8 26 8 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 1 19 1 19 1 18 1 18 35 36 37 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-0.0023 -179.9975 -179.9958 -59.1828 59.1916 179.9923 -0.0087 -0.0094 179.9896 0.0096 179.9865 -179.9886 -0.0117 -179.9668 0.0367 0.0239 -179.9726 -0.0154 -179.9922 179.9942 0.0174 179.9986 -0.0015 -0.0005 179.9995 -179.9985 0.0022 0.0005 -179.9988 0.0005 -179.9999 -179.9998 -0.0002 -0.0004 -180.0 179.9998 0.0003 179.994 -0.0007 -0.0063 179.9991 0.0 -179.9996 -179.9999 0.0005 0.0 179.9995 179.9993 -0.0012 -179.9954 0.0049 0.0011 -179.9986 179.9956 -0.006 -0.0007 179.9977 -0.0006 179.9995 179.9991 -0.0008 -0.0002 -179.9999 -179.9986 0.0018 179.9996 -0.0004 -0.0005 179.9995 -179.9992 0.0008 0.0004 -179.9996 179.999 -59.5001 59.4982 63.3998 -176.0992 -57.101 -63.4026 57.0984 176.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13861 NPrTT= 70631 LenC2= 10335 LenP2D= 32380.</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= 258 RedAO= T EigKep= 5.27D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 7 out of a maximum of 191</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="105">0.00592 0.00745 0.01086 0.01257 0.01326 0.01342 0.01353 0.01357 0.01386 0.01442 0.01716 0.01756 0.01786 0.01965 0.01981 0.02004 0.02040 0.02043 0.02054 0.02080 0.02091 0.02107 0.02115 0.02122 0.02130 0.02133 0.02135 0.02143 0.02147 0.04170 0.05415 0.05554 0.05680 0.05824 0.11145 0.13492 0.13778 0.15566 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16032 0.16132 0.18263 0.21799 0.22003 0.22120 0.22789 0.22810 0.23113 0.23258 0.23992 0.24532 0.24919 0.24997 0.25000 0.25000 0.25251 0.26551 0.27877 0.29253 0.31341 0.33285 0.33295 0.33436 0.33811 0.33927 0.34045 0.34126 0.34187 0.34217 0.34473 0.34670 0.34942 0.35118 0.35420 0.35778 0.37331 0.40543 0.40863 0.41286 0.41336 0.41495 0.41712 0.42980 0.44000 0.44074 0.44239 0.44355 0.44710 0.45097 0.45775 0.46177 0.46708 0.48043 0.51399 0.52125 0.86414 0.97126</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.37372655D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161360 0.00000212 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000060 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 R35 R36 R37 R38 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 A58 A59 A60 A61 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 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.44763 2.64500 2.82142 2.38796 2.37891 2.68096 2.66313 1.93240 2.68941 2.65681 1.93171 2.69284 2.68834 2.68249 2.68068 2.80869 2.64942 2.07478 2.65861 2.06078 2.06871 2.06647 2.68699 2.68556 2.66240 2.07413 2.66686 2.06115 2.66086 2.06629 2.65888 2.06706 2.88218 2.08857 2.08857 2.08887 2.08521 2.08521 2.01973 2.23128 1.99608 2.05582 2.22521 1.99871 2.05926 2.03941 2.15792 2.08586 2.07717 2.06327 2.14274 2.10268 2.09303 2.08748 2.08438 2.08389 2.11492 2.10024 2.07055 2.11240 2.11605 2.07644 2.09069 2.04342 2.15577 2.08399 2.16440 2.16487 1.95391 2.13924 1.95900 2.18494 2.10867 2.09873 2.07579 2.08989 2.08699 2.10631 2.07454 2.10321 2.10544 2.09213 2.09105 2.10000 2.07958 2.08646 2.11715 1.86359 1.89095 1.89096 1.96544 1.96544 1.88494 1.91568 1.93653 1.93653 1.89065 1.89065 1.89255 -0.00101 -3.14055 -3.14156 -1.02038 1.02044 -3.14153 0.00007 -0.00009 3.14151 0.00070 3.14067 -3.14074 -0.00077 3.14156 -0.00004 0.00011 -3.14149 -0.00073 -3.14071 3.14072 0.00074 -3.14158 0.00001 0.00000 3.14159 3.14158 0.00000 0.00000 -3.14158 -0.00005 3.14158 3.14155 -0.00001 0.00005 -3.14158 -3.14154 0.00001 3.14055 0.00107 -0.00104 -3.14052 0.00002 3.14158 -3.14157 -0.00001 -0.00003 -3.14158 3.14155 0.00000 3.14158 -0.00001 0.00000 3.14159 -3.14158 -0.00001 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00002 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14158 -1.05258 1.05256 1.06828 -3.12588 -1.02074 -1.06828 1.02074 3.12588</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00006 -0.00005 0.00000 -0.00008 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00009 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00005 -0.00004 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 0.00006 -0.00006 0.00006 -0.00006 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 0.00000 -0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">-0.00021 0.00019 0.00014 0.00005 0.00007 -0.00014 -0.00010 0.00003 -0.00012 -0.00006 0.00003 -0.00004 -0.00001 0.00001 -0.00009 -0.00016 -0.00008 -0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00011 -0.00002 -0.00006 -0.00002 -0.00003 0.00000 -0.00008 0.00002 0.00010 -0.00002 -0.00002 0.00002 -0.00006 -0.00006 -0.00003 -0.00004 0.00013 -0.00009 0.00007 0.00007 -0.00014 0.00007 -0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00004 -0.00006 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00012 -0.00014 -0.00006 0.00004 0.00002 -0.00017 0.00012 0.00005 0.00008 -0.00003 -0.00005 0.00004 0.00006 -0.00010 0.00004 -0.00004 0.00000 0.00006 -0.00006 0.00000 0.00004 0.00005 -0.00009 0.00015 0.00000 -0.00001 -0.00001 -0.00001 -0.00011 -0.00013 0.00002 0.00002 0.00000 0.00000 0.00010 0.00076 -0.00079 0.00000 0.00007 -0.00007 -0.00005 -0.00007 0.00007 0.00006 -0.00058 0.00074 -0.00070 0.00062 0.00008 0.00009 -0.00005 -0.00004 0.00058 -0.00074 0.00072 -0.00061 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00079 -0.00080 0.00079 -0.00081 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00009 -0.00008 -0.00015 0.00000 0.00008 0.00001 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00031 -0.00028 -0.00015 -0.00012 -0.00008 0.00023 0.00019 -0.00006 0.00011 0.00004 -0.00004 0.00004 0.00004 -0.00002 0.00012 0.00036 0.00013 0.00003 0.00009 -0.00004 0.00003 -0.00001 0.00004 -0.00005 0.00012 0.00004 0.00006 0.00003 0.00009 0.00003 0.00015 0.00001 -0.00008 0.00002 0.00002 -0.00003 0.00010 0.00010 0.00002 0.00020 -0.00024 0.00004 -0.00026 0.00001 0.00026 -0.00019 0.00015 0.00004 -0.00003 -0.00006 0.00009 -0.00005 0.00009 -0.00004 -0.00001 0.00005 -0.00004 0.00005 0.00001 -0.00007 0.00000 -0.00007 0.00007 0.00006 -0.00030 0.00023 0.00026 -0.00016 -0.00010 0.00027 -0.00015 -0.00012 -0.00016 0.00009 0.00007 -0.00008 -0.00004 0.00012 -0.00001 0.00003 -0.00002 -0.00005 0.00009 -0.00004 -0.00001 -0.00006 0.00007 -0.00015 0.00007 0.00005 -0.00003 -0.00003 0.00009 0.00022 -0.00005 -0.00004 0.00001 0.00001 -0.00015 0.00060 -0.00062 -0.00001 -0.00010 0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00013 0.00017 -0.00016 0.00014 -0.00001 -0.00001 -0.00003 -0.00003 0.00013 -0.00017 0.00016 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00062 -0.00064 0.00062 -0.00064 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 -0.00012 0.00004 0.00017 -0.00009 -0.00003 0.00009 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00011 -0.00009 -0.00001 -0.00007 -0.00001 0.00010 0.00009 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00020 0.00005 0.00002 0.00004 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00006 0.00003 0.00007 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00005 0.00005 -0.00001 0.00016 -0.00011 -0.00005 -0.00020 0.00008 0.00012 -0.00012 0.00012 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00002 0.00001 0.00005 -0.00006 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00007 -0.00017 0.00010 0.00020 -0.00011 -0.00009 0.00010 -0.00003 -0.00006 -0.00007 0.00005 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00007 0.00004 -0.00005 -0.00004 -0.00001 0.00010 -0.00003 -0.00002 0.00000 0.00000 -0.00005 0.00137 -0.00140 -0.00001 -0.00003 0.00001 -0.00006 -0.00007 0.00009 0.00007 -0.00071 0.00091 -0.00086 0.00076 0.00007 0.00008 -0.00008 -0.00007 0.00072 -0.00090 0.00087 -0.00075 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00002 0.00006 0.00001 -0.00007 -0.00002 -0.00007 -0.00001 0.00142 -0.00144 0.00141 -0.00144 -0.00003 0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00003 -0.00003 0.00001 -0.00008 0.00005 0.00010 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.44773 2.64491 2.82141 2.38789 2.37889 2.68105 2.66322 1.93238 2.68941 2.65679 1.93170 2.69284 2.68838 2.68249 2.68071 2.80889 2.64947 2.07480 2.65865 2.06074 2.06872 2.06648 2.68700 2.68553 2.66241 2.07415 2.66686 2.06117 2.66092 2.06632 2.65894 2.06709 2.88220 2.08858 2.08858 2.08885 2.08525 2.08525 2.01972 2.23144 1.99597 2.05577 2.22502 1.99878 2.05938 2.03929 2.15804 2.08585 2.07716 2.06322 2.14280 2.10267 2.09306 2.08746 2.08438 2.08395 2.11485 2.10026 2.07057 2.11235 2.11604 2.07642 2.09072 2.04350 2.15560 2.08409 2.16461 2.16476 1.95382 2.13934 1.95897 2.18488 2.10860 2.09878 2.07581 2.08984 2.08702 2.10632 2.07456 2.10320 2.10542 2.09214 2.09108 2.09997 2.07961 2.08645 2.11713 1.86359 1.89101 1.89101 1.96539 1.96539 1.88492 1.91578 1.93650 1.93650 1.89065 1.89065 1.89250 0.00036 3.14123 -3.14157 -1.02041 1.02045 3.14159 -0.00001 0.00000 3.14159 -0.00001 3.14159 3.14158 -0.00001 -3.14156 0.00004 0.00003 -3.14156 -0.00001 3.14158 -3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00002 -3.14159 -3.14157 0.00000 -0.00002 3.14159 3.14157 -0.00001 -3.14122 -0.00037 0.00037 3.14122 -0.00001 -3.14159 3.14158 0.00001 0.00001 3.14159 -3.14158 0.00000 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 -1.05251 1.05253 1.06825 -3.12587 -1.02083 -1.06823 1.02084 3.12588</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">0.000090 0.000020 0.006828 0.001614</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.874414e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 16 16 17 17 18 18 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">20 15 21 14 15 7 14 27 13 14 28 9 10 11 12 15 11 23 12 24 25 26 16 17 18 29 19 30 20 31 20 32 22 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8244 1.3997 1.493 1.2637 1.2589 1.4187 1.4093 1.0226 1.4232 1.4059 1.0222 1.425 1.4226 1.4195 1.4186 1.4863 1.402 1.0979 1.4069 1.0905 1.0947 1.0935 1.4219 1.4211 1.4089 1.0976 1.4112 1.0907 1.4081 1.0934 1.407 1.0938 1.5252 1.1052 1.1052 1.1054 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">15 7 7 14 13 13 14 5 5 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 6 6 16 3 3 5 2 2 4 13 13 18 13 13 19 16 16 20 17 17 20 1 1 18 2 2 2 22 22 33 21 21 21 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">21 14 27 27 14 28 28 9 10 10 12 15 15 11 23 23 12 24 24 9 25 25 10 26 26 16 17 17 5 6 6 4 8 8 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 22 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">115.7219 127.8429 114.3672 117.7899 127.4954 114.5174 117.9872 116.8495 123.6395 119.5111 119.0132 118.2167 122.7701 120.4746 119.9215 119.6039 119.4259 119.3984 121.1757 120.3346 118.6337 121.0316 121.2407 118.9715 119.7879 117.0796 123.5165 119.4039 124.0113 124.038 111.9507 122.5693 112.2427 125.1879 120.818 120.2481 118.9339 119.7417 119.5758 120.6825 118.8622 120.5049 120.6329 119.8704 119.8085 120.3211 119.1509 119.5453 121.3039 106.7758 108.3432 108.3443 112.6115 112.6112 107.9988 109.7603 110.9551 110.955 108.3263 108.3263 108.4354</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">21 21 15 15 15 14 14 27 27 7 7 27 27 14 14 28 28 13 13 28 28 5 5 10 10 5 5 9 9 12 12 15 15 11 11 15 15 11 11 12 12 7 7 23 23 7 7 24 24 6 6 17 17 6 6 16 16 13 13 29 29 13 13 30 30 16 16 31 31 17 17 32 32 2 2 2 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">15 15 21 21 21 7 7 7 7 14 14 14 14 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 8 22 33 34 9 10 9 10 3 6 3 6 16 17 16 17 3 5 3 5 11 23 11 23 12 24 12 24 9 25 9 25 10 26 10 26 2 4 2 4 8 25 8 25 8 26 8 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 1 19 1 19 1 18 1 18 35 36 37 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-0.0578 180.0595 -179.9981 -58.4632 58.4669 180.0033 0.004 -0.0052 179.9955 0.0399 179.9474 180.0486 -0.0439 -180.0018 -0.0022 0.0063 -179.9941 -0.0417 180.0508 -180.05 0.0425 180.0007 0.0005 0.0 -180.0001 -180.0005 0.0 0.0002 -179.9993 -0.0026 -180.0006 -180.0024 -0.0005 0.0029 180.0006 180.0027 0.0004 -180.0599 0.061 -0.0597 180.0612 0.0012 -180.0009 180.0014 -0.0007 -0.0017 180.0006 -180.0022 0.0001 -180.0006 -0.0004 -0.0002 -180.0 180.0005 -0.0005 0.0001 179.9991 0.0003 180.0001 180.0001 -0.0001 -0.0001 179.9999 -179.9991 0.0009 -180.0003 -0.0002 -0.0002 180.0 -179.9997 0.0001 0.0003 -179.9998 -180.0006 -60.3083 60.3073 61.208 -179.0998 -58.4842 -61.2081 58.4842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.987515"
                                 y3="-1.602803"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.517685"
                                 y3="-1.045419"
                                 z3="-0.000594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.263596"
                                 y3="-0.747214"
                                 z3="0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.123066"
                                 y3="1.126853"
                                 z3="-0.000918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.354916"
                                 y3="1.395387"
                                 z3="-0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.701188"
                                 y3="1.080253"
                                 z3="-0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.030718"
                                 y3="1.051584"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.776503"
                                 y3="0.533333"
                                 z3="-0.00057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.948679"
                                 y3="2.128391"
                                 z3="-0.000679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.488594"
                                 y3="-0.277769"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.313211"
                                 y3="1.861177"
                                 z3="-0.000769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.858013"
                                 y3="-0.5291"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.950903"
                                 y3="0.37939"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.426951"
                                 y3="0.456143"
                                 z3="0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.233994"
                                 y3="0.301414"
                                 z3="-0.000681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.120901"
                                 y3="1.170891"
                                 z3="0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.037685"
                                 y3="-1.024416"
                                 z3="-0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.37086"
                                 y3="0.553443"
                                 z3="0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.290907"
                                 y3="-1.636004"
                                 z3="-0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.44114"
                                 y3="-0.842333"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.941774"
                                 y3="-1.416191"
                                 z3="-0.000749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.919564"
                                 y3="-2.92915"
                                 z3="-0.000497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.604093"
                                 y3="3.159358"
                                 z3="-0.000834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.779496"
                                 y3="-1.114102"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.038514"
                                 y3="2.681921"
                                 z3="-0.001002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.227866"
                                 y3="-1.5602"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.562353"
                                 y3="2.396205"
                                 z3="-0.000675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.768048"
                                 y3="2.099026"
                                 z3="-0.000523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.062792"
                                 y3="2.257118"
                                 z3="0.000381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.131076"
                                 y3="-1.642236"
                                 z3="-0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.282269"
                                 y3="1.153061"
                                 z3="0.000475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.369642"
                                 y3="-2.724911"
                                 z3="-0.000447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.400765"
                                 y3="-0.978718"
                                 z3="0.902537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.400481"
                                 y3="-0.979015"
                                 z3="-0.904323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.936004"
                                 y3="-3.340611"
                                 z3="-0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.394442"
                                 y3="-3.323075"
                                 z3="-0.881701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.394679"
                                 y3="-3.322783"
                                 z3="0.880979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6357999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10,18-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,12,18,19,9,10,16,17,8,20,7,13,15,14,1,5,6,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;s6;s3s5s6;s2s4s8;s13;s13;s16;s17;s1s18s19;s2;s21;s9;s10;s11;s12;s5;s6;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 13.516697 0.000000 6.778135 6.787835 0.000000 14.372179 2.255050 7.620689 0.000000 8.200348 6.359637 2.327324 6.483545 0.000000 5.928241 8.489308 2.325147 8.824377 2.367341 0.000000 9.400760 4.952807 2.915399 5.092904 1.427649 3.732016 0.000000 11.956387 2.350356 5.200231 2.420459 4.220398 6.500739 2.794265 0.000000 10.613659 4.776073 4.311359 4.292853 2.417405 4.766535 1.414979 2.425933 0.000000 9.568300 4.101568 2.791940 4.842654 2.489574 4.404372 1.405998 2.427430 2.449752 0.000000 11.819711 3.648014 5.267909 2.904224 3.697582 6.064886 2.421821 1.406346 1.390450 2.811462 0.000000 10.898547 2.709325 4.127376 3.660977 3.745205 5.787463 2.416106 1.404417 2.808763 1.392292 2.433234 0.000000 4.497035 9.575189 2.913907 10.101661 3.736760 1.432828 5.026768 7.728939 6.153379 5.479050 7.413707 6.869257 0.000000 6.876064 7.105115 1.214394 7.579750 1.425285 1.418870 2.528772 5.204027 3.767133 3.006498 4.944012 4.396774 2.525119 0.000000 13.357932 1.376386 6.581664 1.213177 5.694971 7.973312 4.269694 1.475827 3.759141 3.789917 2.474322 2.516950 9.185228 6.662742 0.000000 3.988841 10.866993 4.307891 11.244053 4.771269 2.421410 6.152776 8.920217 7.134127 6.766390 8.462313 8.158005 1.412575 3.762463 10.391335 0.000000 3.991953 9.555393 2.787904 10.385992 4.406613 2.493162 5.477087 7.967943 6.765851 5.576490 7.896982 6.913464 1.406486 3.001331 9.365995 2.448005 0.000000 2.694990 11.995577 5.270280 12.507077 6.074574 3.707293 7.418322 10.147383 8.467301 7.903286 9.771970 9.292147 2.426208 4.944866 11.607590 1.394145 2.816619 0.000000 2.696812 10.824715 4.124219 11.743601 5.792524 3.752958 6.869212 9.323301 8.159796 6.914220 9.287687 8.223754 2.420212 4.394000 10.701735 2.812039 1.394491 2.441306 0.000000 1.723250 11.960549 5.178418 12.717585 6.484560 4.205185 7.708150 10.309834 8.900240 7.949806 10.122071 9.304427 2.773786 5.179588 11.731023 2.407509 2.410342 1.397544 1.397480 0.000000 14.930455 1.471564 8.232595 2.671583 7.819633 9.960871 6.405505 3.717470 6.123321 5.570743 4.889541 4.178999 11.039680 8.575616 2.422123 12.336982 10.986447 13.457551 12.234656 13.395212 0.000000 14.965968 2.348128 8.469059 4.133469 8.462841 10.422772 7.108076 4.676283 7.091433 6.043613 5.996083 4.717673 11.362812 9.006915 3.643856 12.719400 11.121570 13.739135 12.278755 13.522693 1.513122 0.000000 10.708740 5.744245 4.846127 4.955017 2.636154 4.781017 2.184370 3.408133 1.087029 3.439067 2.146243 3.895772 6.211779 4.061354 4.619959 7.012813 7.023790 8.389915 8.398602 8.985505 7.030397 8.082336 0.000000 8.780621 4.738687 2.075773 5.794447 2.753984 4.114651 2.180208 3.419955 3.446846 1.096482 3.907940 2.159273 4.960564 2.708150 4.673996 6.327391 4.818016 7.342227 6.092797 7.225749 6.169678 6.402721 4.352289 0.000000 12.766528 4.010114 6.314376 2.600691 4.577925 6.927404 3.421233 2.164505 2.161899 3.906643 1.095301 3.421146 8.314592 5.901305 2.663829 9.283216 8.886052 10.624758 10.280203 11.056379 5.022294 6.307501 2.480797 5.003098 0.000000 11.215462 2.346971 4.564447 3.949992 4.644547 6.490429 3.413045 2.164228 3.904103 2.160948 3.422441 1.095426 7.436177 5.072767 2.736815 8.784120 7.285279 9.828684 8.519110 9.695618 3.716699 3.937342 4.991079 2.488678 4.318882 0.000000 8.433570 6.986533 3.220687 6.804857 1.022089 2.511244 2.084678 4.721860 2.525273 3.369944 3.912320 4.500701 3.943325 2.123999 6.163261 4.720355 4.876329 6.093810 6.214333 6.711800 8.417024 9.183599 2.296931 3.758033 4.609730 5.478951 0.000000 6.398935 8.862331 3.219388 8.944106 2.513626 1.020965 3.940528 6.729230 4.716818 4.875260 6.085909 6.209638 2.087174 2.120756 8.201468 2.529299 3.371627 3.920342 4.507246 4.705656 10.326538 10.914778 4.498880 4.786362 6.831475 7.024309 2.225625 0.000000 4.842829 11.083918 4.843542 11.242816 4.786092 2.638595 6.211616 9.005808 7.012653 7.024693 8.385356 8.396557 2.182237 4.057444 10.480867 1.087780 3.437922 2.147918 3.899799 3.392114 12.553996 13.056578 6.727659 6.745180 9.111215 9.127263 4.502588 2.300183 0.000000 4.856599 8.669329 2.070881 9.659555 4.115121 2.756220 4.957539 7.242082 6.326258 4.816962 7.335035 6.091655 2.181533 2.703190 8.587908 3.445735 1.097106 3.913720 2.159840 3.405344 10.075386 10.132695 6.743673 3.946074 8.372655 6.359471 4.786162 3.758834 4.351608 0.000000 2.844672 12.987384 6.311535 13.405361 6.931590 4.581660 8.313606 11.076123 9.282331 8.886806 10.619116 10.278861 3.420024 5.896647 12.545204 2.161442 3.907523 1.090967 3.427011 2.165432 14.454219 14.776891 9.110031 8.374490 11.423552 10.854710 6.833936 4.612271 2.478915 5.004607 0.000000 2.848225 11.016106 4.557510 12.120991 6.490326 4.647571 7.431455 9.709177 8.781365 7.281752 9.819579 8.515626 3.413137 5.065957 11.027046 3.903735 2.160045 3.427834 1.091750 2.166151 12.380780 12.290903 9.124560 6.356619 10.851140 8.676041 7.023949 5.480754 4.991470 2.486637 4.323981 0.000000 15.427348 2.089518 8.714285 2.623390 8.161014 10.349100 6.746473 4.029538 6.339966 6.021626 5.058563 4.653366 11.468200 8.988982 2.673843 12.736843 11.474120 13.885939 12.740708 13.871968 1.103622 2.202546 7.179217 6.683859 5.051870 4.308827 8.695812 10.662682 12.908322 10.591293 14.864376 12.920831 0.000000 15.427167 2.089511 8.714260 2.623473 8.160953 10.348991 6.746430 4.029539 6.339928 6.021598 5.058545 4.653359 11.468076 8.988949 2.673899 12.736767 11.473922 13.885838 12.740497 13.871805 1.103622 2.202546 7.179174 6.683833 5.051857 4.308838 8.695712 10.662559 12.908300 10.591051 14.864305 12.920572 1.806860 0.000000 16.018066 3.334093 9.558156 4.821305 9.548248 11.519283 8.183786 5.684091 8.109133 7.137934 6.959081 5.804359 12.455399 10.103478 4.534887 13.814356 12.195654 14.827340 13.336299 14.592589 2.166076 1.096563 9.074288 7.494862 7.173655 5.033530 10.253445 12.006930 14.152854 11.196640 15.867858 13.319884 2.584688 2.584705 0.000000 14.511291 2.594758 8.127641 4.544368 8.282181 10.143801 6.977384 4.743615 7.089393 5.841089 6.094792 4.592336 11.023230 8.731222 3.906374 12.392602 10.718670 13.370047 11.839362 13.102811 2.170681 1.098841 8.108348 6.097926 6.510453 3.729896 9.048943 10.683018 12.774382 9.712731 14.417574 11.812201 3.113230 2.550930 1.775703 0.000000 14.511438 2.594740 8.127627 4.544313 8.282203 10.143871 6.977390 4.743586 7.089396 5.841080 6.094782 4.592305 11.023316 8.731216 3.906318 12.392638 10.718836 13.370109 11.839542 13.102938 2.170680 1.098841 8.108357 6.097913 6.510443 3.729843 9.049002 10.683100 12.774365 9.712947 14.417606 11.812435 2.550944 3.113228 1.775703 1.762680 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8740581 0.0645383 0.0601466</array>
                  </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="258">0.74381 1.22406 0.97424 1.01006 1.08590 0.92463 1.78716 1.79957 1.80240 0.22800 0.22717 0.22766 0.73174 0.88762 0.91585 0.60739 0.86986 0.96754 1.13234 0.85931 0.94655 0.89141 1.08065 1.10020 1.26067 0.28127 0.25883 0.47191 1.13240 0.85928 0.96738 0.84023 1.30526 1.05943 1.06643 0.42950 0.20006 0.39356 1.13243 0.85924 0.97025 0.83829 1.18320 1.20527 1.02699 0.29782 0.34621 0.37591 1.15912 0.83117 0.81715 0.76134 0.95773 0.96916 1.19221 0.17083 0.15925 0.50231 1.15911 0.83118 0.81633 0.76039 0.95442 0.97104 1.19629 0.15663 0.17348 0.50326 1.17442 0.81404 0.77022 0.29909 0.81093 0.96167 0.79439 -0.08866 -0.21479 0.19359 1.17427 0.81390 0.75219 0.44883 0.89378 0.93103 0.81649 -0.06666 -0.22959 0.23652 1.17429 0.81408 0.74549 0.54551 0.92600 0.92054 0.80341 0.11478 0.15093 0.26653 1.17430 0.81404 0.74880 0.54935 0.95008 0.92511 0.77282 0.02933 0.10891 0.23656 1.17438 0.81399 0.75431 0.54899 0.93959 0.94186 0.73752 0.09597 0.12514 0.21681 1.17438 0.81391 0.75274 0.58609 0.93115 0.95656 0.72860 0.01764 0.16781 0.22132 1.17438 0.81410 0.76666 0.29394 0.83219 0.92909 0.81563 -0.10436 -0.21318 0.19868 1.17442 0.81434 0.79102 0.12121 0.85276 0.86720 0.79561 0.11153 0.04019 0.14075 1.17450 0.81381 0.80445 0.18596 0.94300 0.80743 0.74832 0.07562 0.10749 0.16671 1.17431 0.81410 0.74801 0.53561 0.91334 0.93103 0.80017 0.07984 0.18766 0.26232 1.17432 0.81408 0.75217 0.54138 0.96401 0.90916 0.76838 0.07853 0.06382 0.23106 1.17435 0.81408 0.75343 0.49822 0.94359 0.91079 0.77612 0.11200 -0.02488 0.22439 1.17436 0.81403 0.75210 0.52725 0.91089 0.94975 0.76800 -0.07108 0.15711 0.22872 1.17435 0.81400 0.75295 0.60566 0.82643 0.92909 0.85012 -0.03847 0.00205 0.25572 1.17442 0.81420 0.75241 0.59018 0.69649 0.91062 0.97868 0.04683 0.05456 0.20337 1.17420 0.81434 0.72718 0.67466 0.93137 0.86378 0.93695 0.21915 0.11453 0.22891 0.51953 0.25148 0.50254 0.18831 0.51116 0.22208 0.51051 0.21579 0.49818 0.20914 0.49856 0.20907 0.51899 0.25124 0.50144 0.18635 0.51366 0.23245 0.51298 0.23181 0.51383 0.25931 0.51383 0.25931 0.51130 0.27647 0.51061 0.25804 0.51061 0.25804</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7307 2.8897 -0.0009</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9806</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.9944 -116.6026 -139.5561</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">28.9503 -0.0032 0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.2767 19.1151 -3.8384 28.9503 -0.0032 0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-272.2376 70.5821 0.1202 -23.5079 -28.5455 0.0583 -62.8638 10.7550 0.0248 -0.0048</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20381.1301 -1511.1344 -157.0712 1537.4705 -0.5039 202.2605 0.0016 -0.5045 0.0291 -3375.9076 -3366.8512 -322.3237 0.1542 -0.1763 59.3003</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="8.363095"
                                 y3="-1.277735"
                                 z3="-0.002152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.643596"
                                 y3="-1.058642"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.360139"
                                 y3="-0.96793"
                                 z3="0.002038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.105239"
                                 y3="1.227784"
                                 z3="-0.001792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.405238"
                                 y3="1.191527"
                                 z3="0.001024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.72639"
                                 y3="0.954486"
                                 z3="0.000619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.980647"
                                 y3="0.888153"
                                 z3="0.000857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.789863"
                                 y3="0.460162"
                                 z3="0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.881221"
                                 y3="1.992489"
                                 z3="-0.000219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.497229"
                                 y3="-0.437352"
                                 z3="0.00171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.26702"
                                 y3="1.779879"
                                 z3="-0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.88995"
                                 y3="-0.636404"
                                 z3="0.001472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.023832"
                                 y3="0.369623"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.487803"
                                 y3="0.289259"
                                 z3="0.001938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.266294"
                                 y3="0.28922"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.134213"
                                 y3="1.257787"
                                 z3="-0.00138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.252306"
                                 y3="-1.033027"
                                 z3="0.000755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.453641"
                                 y3="0.763773"
                                 z3="-0.00204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.574261"
                                 y3="-1.527029"
                                 z3="0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.657769"
                                 y3="-0.629418"
                                 z3="-0.001295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.113565"
                                 y3="-1.320048"
                                 z3="-0.001855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.291305"
                                 y3="-2.834841"
                                 z3="-0.002008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.489879"
                                 y3="3.0183"
                                 z3="-0.000879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.806376"
                                 y3="-1.281122"
                                 z3="0.002545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.96708"
                                 y3="2.621493"
                                 z3="-0.001249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.293464"
                                 y3="-1.652763"
                                 z3="0.002134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.61819"
                                 y3="2.19169"
                                 z3="0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.721886"
                                 y3="1.976695"
                                 z3="-0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.973736"
                                 y3="2.343573"
                                 z3="-0.001961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.402599"
                                 y3="-1.716876"
                                 z3="0.001844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.303778"
                                 y3="1.451426"
                                 z3="-0.003116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.751375"
                                 y3="-2.606438"
                                 z3="0.000656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.553085"
                                 y3="-0.840714"
                                 z3="0.891781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.551096"
                                 y3="-0.840772"
                                 z3="-0.896497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.368057"
                                 y3="-3.084777"
                                 z3="-0.003199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.829345"
                                 y3="-3.286294"
                                 z3="-0.896643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.831338"
                                 y3="-3.286239"
                                 z3="0.893681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6357999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10,18-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,12,18,19,9,10,16,17,8,20,7,13,15,14,1,5,6,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;s6;s3s5s6;s2s4s8;s13;s13;s16;s17;s1s18s19;s2;s21;s9;s10;s11;s12;s5;s6;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 14.008405 0.000000 7.009807 7.004322 0.000000 14.683675 2.332565 7.781583 0.000000 8.332151 6.453810 2.361162 6.510579 0.000000 6.062612 8.608679 2.358459 8.835857 2.333224 0.000000 9.591486 5.053029 2.987361 5.135835 1.418702 3.707631 0.000000 12.276590 2.396475 5.344339 2.439307 4.258376 6.534976 2.841631 0.000000 10.753622 4.844054 4.389817 4.292681 2.422692 4.723085 1.424988 2.447639 0.000000 9.896072 4.192656 2.906211 4.899638 2.504521 4.447041 1.422611 2.462053 2.459995 0.000000 12.025331 3.702069 5.381548 2.891418 3.719092 6.049979 2.454115 1.419513 1.402014 2.836949 0.000000 11.271306 2.785831 4.262999 3.716624 3.768236 5.837312 2.443300 1.418556 2.815780 1.406874 2.445529 0.000000 4.641443 9.772365 2.980657 10.165359 3.710761 1.423173 5.031271 7.814219 6.123998 5.579725 7.425992 6.986593 0.000000 7.051604 7.257665 1.263654 7.650826 1.409268 1.405926 2.540064 5.280433 3.775092 3.072195 4.983002 4.474548 2.537303 0.000000 13.719169 1.399674 6.744630 1.258863 5.742860 8.020323 4.327296 1.486294 3.789438 3.838458 2.493825 2.550253 9.290474 6.754097 0.000000 4.105430 11.023929 4.381491 11.239492 4.729439 2.426851 6.126022 8.959650 7.053800 6.844671 8.417440 8.244705 1.421894 3.772845 10.445509 0.000000 4.118067 9.895935 2.892901 10.601416 4.443936 2.505719 5.574472 8.179614 6.839145 5.780310 8.028245 7.153260 1.421136 3.064460 9.609999 2.454708 0.000000 2.795312 12.233738 5.379831 12.567449 6.063510 3.732128 7.435329 10.248002 8.424943 8.041085 9.773624 9.447921 2.461570 4.988459 11.729539 1.408879 2.841544 0.000000 2.799955 11.227631 4.251050 11.999988 5.840320 3.777339 6.985695 9.572656 8.244466 7.154954 9.439486 8.510939 2.449718 4.471917 10.991651 2.819370 1.411242 2.453791 0.000000 1.824405 12.308851 5.308435 12.897425 6.512295 4.238454 7.787710 10.504294 8.932454 8.157259 10.213038 9.547722 2.817038 5.250954 11.959396 2.425442 2.439089 1.408067 1.407017 0.000000 15.476718 1.493032 8.481018 2.740103 7.927195 10.099418 6.518347 3.770431 6.192764 5.685279 4.940188 4.278587 11.264840 8.750624 2.449930 12.516122 11.369495 13.726303 12.689515 13.788641 0.000000 15.731650 2.422774 8.850585 4.232218 8.686106 10.710426 7.327012 4.808030 7.250664 6.270510 6.122950 4.919864 11.760142 9.318410 3.722960 13.082167 11.683386 14.208222 12.931866 14.122342 1.525185 0.000000 10.748815 5.820208 4.900269 4.950505 2.632218 4.694279 2.190170 3.440058 1.097925 3.455661 2.166083 3.913703 6.116903 4.039092 4.659312 6.854050 7.027513 8.257264 8.400125 8.926926 7.102613 8.241105 0.000000 9.169473 4.842334 2.189035 5.862813 2.753544 4.180716 2.176264 3.454456 3.445551 1.090516 3.927405 2.181042 5.104496 2.780171 4.728303 6.460392 5.064762 7.542510 6.385374 7.492542 6.307311 6.668461 4.353414 0.000000 12.932022 4.044020 6.423645 2.552283 4.600215 6.897932 3.453006 2.168584 2.178636 3.931501 1.094713 3.431342 8.302144 5.932544 2.669729 9.202892 8.995211 10.585015 10.404202 11.111068 5.043422 6.389213 2.508781 5.021998 0.000000 11.662592 2.424068 4.703724 4.025375 4.665875 6.560214 3.435896 2.170454 3.909258 2.168799 3.432746 1.093531 7.591633 5.160618 2.768277 8.916112 7.571178 10.042198 8.868617 10.003714 3.834565 4.168939 5.007171 2.514702 4.327012 0.000000 8.486487 7.055113 3.245564 6.792174 1.022582 2.444418 2.062883 4.735939 2.507337 3.374442 3.906974 4.506125 3.862425 2.091763 6.184379 4.611576 4.858559 6.007615 6.196088 6.665970 8.491899 9.371560 2.264341 3.753640 4.605370 5.484603 0.000000 6.512645 8.899133 3.244252 8.858838 2.446088 1.022218 3.859233 6.686011 4.603134 4.860921 5.992140 6.190395 2.068270 2.090551 8.164471 2.517171 3.376479 3.923923 4.517978 4.720487 10.373265 11.109225 4.338653 4.802292 6.719973 7.025483 2.114654 0.000000 4.960002 11.149117 4.901444 11.135021 4.711517 2.641994 6.129677 8.963699 6.863942 7.043220 8.260014 8.409390 2.190616 4.046227 10.444070 1.097580 3.452809 2.164690 3.916911 3.416817 12.630320 13.313422 6.498737 6.822619 8.945135 9.182447 4.358194 2.281542 0.000000 4.979898 9.070111 2.175446 9.953392 4.176479 2.755619 5.098924 7.514719 6.455861 5.064138 7.530679 6.384637 2.177020 2.773269 8.897984 3.441965 1.090713 3.932238 2.179946 3.432012 10.523649 10.752183 6.808689 4.231471 8.551820 6.696370 4.798940 3.755774 4.353818 0.000000 2.927537 13.188439 6.417177 13.410882 6.903434 4.604285 8.303553 11.137839 9.200921 9.001401 10.575900 10.405342 3.453744 5.930954 12.623685 2.178190 3.934972 1.093435 3.444189 2.178818 14.681309 15.211460 8.932161 8.558121 11.331429 11.042534 6.726446 4.611902 2.494999 5.025671 0.000000 2.930281 11.499610 4.686968 12.461162 6.557874 4.672335 7.585004 10.021938 8.911040 7.566187 10.028521 8.863043 3.441125 5.153940 11.391833 3.913199 2.173207 3.442602 1.093843 2.174893 12.929094 13.044680 9.169157 6.690333 11.035380 9.094977 7.026493 5.493897 5.010722 2.511587 4.344679 0.000000 15.947254 2.118796 8.958425 2.678323 8.261862 10.473038 6.854172 4.080273 6.402558 6.134193 5.102345 4.751760 11.674124 9.154580 2.702047 12.890655 11.840531 14.126630 13.175483 14.240456 1.105225 2.200893 7.242327 6.819295 5.063972 4.426654 8.761280 10.691508 12.956069 11.026634 15.059254 13.450670 0.000000 15.945290 2.118809 8.957323 2.677671 8.260693 10.471604 6.853118 4.079681 6.401419 6.133420 5.101376 4.751252 11.672522 9.153462 2.702090 12.888842 11.839017 14.124705 13.173831 14.238606 1.105226 2.200889 7.241058 6.818610 5.062995 4.426545 8.759979 10.689984 12.954215 11.025335 15.057210 13.449096 1.788279 0.000000 16.828454 3.395279 9.955846 4.870167 9.759995 11.806881 8.387969 5.790205 8.237577 7.363231 7.048792 6.000351 12.864362 10.417396 4.583100 14.183411 12.786058 15.313200 14.029071 15.225119 2.165184 1.105380 9.195482 7.773817 7.206255 5.272778 10.420833 12.190379 14.403834 11.849874 16.315133 14.127533 2.549703 2.549699 0.000000 15.350722 2.678063 8.558627 4.658539 8.555460 10.492921 7.241463 4.907050 7.290614 6.111872 6.257752 4.831911 11.487437 9.097636 4.003970 12.828753 11.343965 13.915498 12.559801 13.775445 2.178888 1.103444 8.310247 6.411351 6.625423 3.997334 9.288623 10.942066 13.107578 10.390526 14.932835 12.630988 3.114983 2.549804 1.790666 0.000000 15.352766 2.678053 8.559783 4.658915 8.556592 10.494355 7.242463 4.907544 7.291617 6.112651 6.258544 4.832412 11.489068 9.098764 4.003942 12.830577 11.345548 13.917456 12.561537 13.777361 2.178886 1.103444 8.311356 6.412082 6.626173 3.997455 9.289854 10.943559 13.109414 10.391907 14.934899 12.632668 2.549807 3.114980 1.790666 1.790325 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9689966 0.0609897 0.0574204</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 229 229 230 230 230 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13861 NPrTT= 70631 LenC2= 10202 LenP2D= 31932.</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= 258 RedAO= T EigKep= 5.69D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37.</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">-1412.21627944683</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.10276349934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113515947491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.50206523047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399301731124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.54814881290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046083582438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66081802974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112669216833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66571085254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004892822803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66714652172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001435669175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66737282860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226306882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66739818158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025352978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66737611985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022061721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66737900309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002883237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66737742453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001578563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66737999891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002574381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66738002987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66738003036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66738003042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.66738003046</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">-1412.66738003</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.407779105323e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.664927332002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.169954486207e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221412 IEndB=      221412 NGot=   402653184 MDV=   402515235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515235 LenY=   402448230</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.87493174e-01 1.13688229e+00 -3.45604281e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 8 8 8 7 7 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043208409 -0.020910983 0.000002145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009063127 -0.016297165 0.000006276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008431715 -0.065327425 0.000034677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044080990 0.054194189 -0.000009531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002550209 -0.008213554 0.000013725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003784030 -0.007773204 0.000016671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019551932 0.011840645 0.000001316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008045718 0.002155309 0.000002600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000560001 -0.001137503 -0.000000435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007081298 -0.016171381 0.000004433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006577852 0.008904525 -0.000002974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003910934 -0.008090716 0.000000818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015655495 0.014996035 -0.000000514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009039008 0.074311007 -0.000069600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037335838 -0.034098606 -0.000000313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002938894 -0.000375067 -0.000001637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012013847 -0.011655761 -0.000004612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005303764 0.006080544 0.000000447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595580 -0.003892620 0.000000318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021605992 0.009204174 -0.000000995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002564900 -0.000530817 0.000000868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003530475 -0.007854698 0.000000665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003694106 0.005796870 -0.000000526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002389580 0.005579920 -0.000001553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935306 -0.001036384 0.000000530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000329440 0.002069598 -0.000000056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723782 -0.000817001 0.000003145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001373479 0.000136170 0.000003270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327556 0.005947323 0.000001191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004100559 0.004696519 0.000001269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002039211 0.000653195 0.000000619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000505206 -0.001371897 -0.000000239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004278905 -0.000493049 -0.000958783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004279726 -0.000492669 0.000957540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005672027 -0.001628164 -0.000000659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793736 0.000800556 -0.003991028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000792413 0.000802085 0.003990935</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074311007</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014409479</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">-1412.68411538455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414381823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028433686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414369150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000126729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414394656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414398249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414399308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414399329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414399331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414399335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1412.68414399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.406797073189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.613495918709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.144725548872e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221412 IEndB=      221412 NGot=   402653184 MDV=   402515235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402515235 LenY=   402448230</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-100.704033 -18.799685 -18.757577 -18.752228 -14.066079 -14.065767 -10.058689 -10.022828 -9.976145 -9.975822 -9.969525 -9.953999 -9.931790 -9.930944 -9.926325 -9.924871 -9.924574 -9.921305 -9.918461 -9.918215 -9.911702 -9.894561 -9.183045 -7.008806 -6.995044 -6.994772 -0.999509 -0.989422 -0.921560 -0.897417 -0.878168 -0.812250 -0.789307 -0.763348 -0.717516 -0.700256 -0.696696 -0.691335 -0.674541 -0.621269 -0.593190 -0.584111 -0.578045 -0.557243 -0.542388 -0.523501 -0.513995 -0.507867 -0.488903 -0.469351 -0.441336 -0.432297 -0.427248 -0.423508 -0.416481 -0.409448 -0.405581 -0.398317 -0.390562 -0.389257 -0.378289 -0.377150 -0.367256 -0.364967 -0.350264 -0.347929 -0.346155 -0.340623 -0.330820 -0.321254 -0.316832 -0.312863 -0.296245 -0.283850 -0.270522 -0.266392 -0.251987 -0.246677 -0.239798 -0.236371 -0.222950 -0.217735 -0.200656 -0.085508 -0.057722 -0.053185 -0.049401 -0.017142 -0.012447 0.002091 0.018703 0.055582 0.062451 0.079817 0.087090 0.089616 0.092520 0.105891 0.107762 0.115601 0.128961 0.135858 0.143260 0.148079 0.154883 0.156878 0.161516 0.164591 0.171264 0.174143 0.183569 0.190735 0.199120 0.202601 0.209554 0.211247 0.222835 0.235026 0.240283 0.247843 0.249742 0.260501 0.266294 0.269455 0.271584 0.278735 0.285844 0.286154 0.291186 0.291623 0.293666 0.301920 0.313804 0.316556 0.322449 0.324346 0.332841 0.339558 0.342693 0.347572 0.349381 0.355683 0.359884 0.365656 0.371961 0.378193 0.384324 0.385643 0.391251 0.391734 0.398418 0.406049 0.415691 0.416678 0.428272 0.431011 0.437055 0.444434 0.446707 0.454148 0.474456 0.485732 0.490412 0.495762 0.501518 0.517735 0.534294 0.539457 0.544375 0.551986 0.598280 0.599314 0.607306 0.611260 0.617640 0.622396 0.650030 0.658309 0.669616 0.683597 0.687008 0.706199 0.723801 0.730243 0.760737 0.767503 0.769668 0.775920 0.783875 0.789396 0.830048 0.838107 0.842193 0.865185 0.881756 0.887795 0.904515 0.919736 0.927467 0.941047 0.948314 0.956742 0.962236 0.964333 0.995539 0.998374 1.021994 1.041615 1.045173 1.065508 1.069334 1.081094 1.083435 1.093396 1.104660 1.126950 1.165296 1.177135 1.204030 1.224028 1.261915 1.266068 1.295238 1.340367 1.359725 1.393021 1.440396 1.475566 1.502612 1.674202 1.722954 1.760666 5.873886 5.905168 5.908545 8.806131 22.245949 22.293913 22.387706 22.485933 22.495199 22.509774 22.554340 22.564262 22.577405 22.607322 22.618445 22.656705 22.675140 22.719321 22.755302 22.772691 31.449784 31.504267 41.520285 41.536631 41.562016 217.707901</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.406797073189D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2619.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T01:21:17.000+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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N N C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.014649 -0.283138 -0.253530 -0.235621 -0.520272 -0.522119 0.485119 0.229234 -0.461563 -0.309304 -0.348548 -0.350202 0.492869 0.290955 0.172695 -0.446392 -0.296911 -0.182101 -0.211127 -0.171918 -0.221769 -0.685074 0.228983 0.309155 0.266753 0.273706 0.292674 0.292374 0.229769 0.312216 0.253883 0.255208 0.226860 0.226859 0.212222 0.231350 0.231350</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">0.74383 1.22402 0.97456 1.01041 1.08749 0.92823 1.78443 1.80058 1.80255 0.22872 0.22747 0.22792 0.69033 0.89575 0.91440 0.61586 0.91986 0.98370 1.13240 0.85927 0.94968 0.90340 1.05973 1.09553 1.25913 0.27264 0.28489 0.47196 1.13250 0.85921 0.97092 0.86216 1.30540 1.01739 1.06665 0.44064 0.21786 0.40588 1.13253 0.85917 0.97406 0.85894 1.19692 1.15584 1.02369 0.33940 0.33518 0.38860 1.15910 0.83118 0.81856 0.75164 0.96488 0.97309 1.19084 0.16264 0.15437 0.49486 1.15909 0.83119 0.81759 0.75181 0.96087 0.97410 1.19523 0.14938 0.16941 0.49630 1.17442 0.81408 0.76946 0.30553 0.80862 0.95903 0.79206 -0.09210 -0.21163 0.19472 1.17431 0.81393 0.75128 0.46693 0.88530 0.92495 0.81154 -0.07927 -0.22521 0.23894 1.17432 0.81410 0.74471 0.55834 0.92131 0.91122 0.80156 0.11724 0.13664 0.27049 1.17433 0.81406 0.74980 0.55535 0.93986 0.92163 0.77007 0.04075 0.11664 0.23831 1.17440 0.81400 0.75510 0.55699 0.93304 0.93952 0.73262 0.08739 0.12691 0.21642 1.17440 0.81395 0.75318 0.58954 0.92370 0.95235 0.72670 0.02402 0.15683 0.22517 1.17439 0.81413 0.76646 0.29699 0.82205 0.93655 0.81173 -0.10357 -0.20933 0.19866 1.17445 0.81438 0.79057 0.12823 0.84487 0.86063 0.79245 0.13541 0.03332 0.14874 1.17460 0.81384 0.80289 0.23733 0.92510 0.79253 0.73424 0.06418 0.09994 0.17790 1.17434 0.81412 0.74720 0.54857 0.90706 0.92179 0.79974 0.08703 0.17224 0.26680 1.17435 0.81409 0.75307 0.54888 0.94938 0.90959 0.76678 0.07629 0.08755 0.23370 1.17438 0.81411 0.75446 0.51231 0.93421 0.91100 0.77093 0.09168 -0.00595 0.22734 1.17439 0.81406 0.75351 0.53645 0.90338 0.94780 0.76325 -0.06729 0.14090 0.23225 1.17448 0.81402 0.74858 0.64550 0.77407 0.92451 0.83981 -0.03747 -0.01608 0.25412 1.17444 0.81422 0.75063 0.59700 0.67518 0.92048 0.97820 0.04773 0.06271 0.19879 1.17422 0.81436 0.72602 0.68234 0.92556 0.85932 0.93530 0.20973 0.11622 0.23140 0.51531 0.26564 0.50544 0.18693 0.51015 0.21927 0.51144 0.21841 0.49939 0.20768 0.49944 0.20791 0.51493 0.26322 0.50424 0.18351 0.51157 0.23289 0.51107 0.23354 0.51294 0.25855 0.51293 0.25853 0.50738 0.28102 0.50879 0.26125 0.50879 0.26126</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N N C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.060144 -0.288646 -0.278591 -0.264337 -0.501159 -0.504957 0.485801 0.237302 -0.449923 -0.320806 -0.336402 -0.339855 0.491922 0.276949 0.177449 -0.438885 -0.313685 -0.184475 -0.198703 -0.121549 -0.219383 -0.674477 0.219054 0.307627 0.270576 0.270149 0.292926 0.292651 0.221846 0.312247 0.255544 0.255389 0.228513 0.228537 0.211595 0.229953 0.229948</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">-5.06844546e-03 1.17701060e+00 -2.59283719e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0129 2.9917 -0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9917</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.6992 -118.4558 -140.2405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">30.1776 -0.0025 -0.0049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.5674 18.6760 -3.1087 30.1776 -0.0025 -0.0049</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-401.1355 62.8386 0.0978 -22.7793 -42.0500 0.0389 -71.4182 9.8747 0.0182 -0.0906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21726.5484 -1383.6154 -158.5088 1488.0606 0.5085 66.3482 -0.1940 0.4484 -0.1032 -3528.4521 -3587.3387 -295.2617 -0.0520 0.1270 13.8222</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">-1412.684144</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.374E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.363E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.5739561,13.8851671,-2.3112111,22.4362722,-0.0018591,-0.0036493</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15Cl1N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0050684 1.1770106 -0.0002593</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="8.36309522"
                        y3="-1.27773462"
                        z3="-0.00215221">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000052194 -0.000019654 0.000000366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033805 0.000032509 0.000069723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007078 0.000077563 0.000084921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011892 0.000019522 0.000095003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014953 0.000038009 0.000045195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000020334 0.000031270 0.000044719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023421 -0.000003062 0.000012372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000084200 0.000002842 0.000065683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000028758 0.000005280 -0.000005434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032600 0.000004210 -0.000004224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000033808 -0.000014437 0.000010375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001580 -0.000017307 0.000011639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000037782 -0.000012967 0.000010415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004580 -0.000119974 -0.000210382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000134783 -0.000067382 -0.000248175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002150 0.000015896 0.000000124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024703 -0.000005928 0.000002221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000037344 0.000012211 -0.000001919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000039882 0.000009135 -0.000000559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002849 0.000010030 -0.000000284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000034781 0.000020603 0.000004799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000043323 0.000006006 0.000001519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002037 0.000013166 -0.000000335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009233 -0.000002709 -0.000002109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002960 0.000006651 -0.000000555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003324 -0.000002616 0.000000443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006097 -0.000008875 0.000007585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002110 -0.000005934 0.000007994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001307 0.000013681 0.000001077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005770 -0.000000132 -0.000001325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011188 0.000012291 -0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009146 -0.000009817 0.000000161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000013253 -0.000007814 -0.000001372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007378 -0.000004457 0.000000657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008221 -0.000007558 -0.000000430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000013187 -0.000009752 -0.000015096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000012450 -0.000010500 0.000015285</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.64359588"
                        y3="-1.05864193"
                        z3="-0.00021252"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.36013854"
                        y3="-0.96792971"
                        z3="0.00203836"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.10523912"
                        y3="1.22778358"
                        z3="-0.00179211"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.40523846"
                        y3="1.19152696"
                        z3="0.00102449"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.7263903"
                        y3="0.95448626"
                        z3="0.00061886"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.98064712"
                        y3="0.88815341"
                        z3="0.00085721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.78986252"
                        y3="0.46016222"
                        z3="0.00043394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88122087"
                        y3="1.99248855"
                        z3="-0.00021918"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.49722862"
                        y3="-0.43735164"
                        z3="0.0017104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.26702031"
                        y3="1.77987948"
                        z3="-0.00043928"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88995001"
                        y3="-0.63640437"
                        z3="0.0014724"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.02383242"
                        y3="0.36962302"
                        z3="0.00002066"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.48780342"
                        y3="0.28925882"
                        z3="0.00193787"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.26629381"
                        y3="0.28921986"
                        z3="0.00021252"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.13421267"
                        y3="1.25778717"
                        z3="-0.00138"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.25230627"
                        y3="-1.03302699"
                        z3="0.00075469"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.45364103"
                        y3="0.76377328"
                        z3="-0.00204049"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.574261"
                        y3="-1.52702936"
                        z3="0.00009032"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.65776861"
                        y3="-0.62941847"
                        z3="-0.0012953"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.11356531"
                        y3="-1.32004769"
                        z3="-0.00185456"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.29130502"
                        y3="-2.83484092"
                        z3="-0.00200777"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.48987891"
                        y3="3.01830023"
                        z3="-0.00087933"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.80637587"
                        y3="-1.28112152"
                        z3="0.00254544"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.96708007"
                        y3="2.62149259"
                        z3="-0.00124936"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.29346447"
                        y3="-1.65276342"
                        z3="0.00213428"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.61819022"
                        y3="2.19168963"
                        z3="0.00025739"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.72188632"
                        y3="1.9766945"
                        z3="-0.00013382"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.97373647"
                        y3="2.34357252"
                        z3="-0.00196108"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.40259861"
                        y3="-1.71687642"
                        z3="0.00184359"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.30377758"
                        y3="1.45142639"
                        z3="-0.00311645"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.75137454"
                        y3="-2.60643784"
                        z3="0.00065617"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.55308533"
                        y3="-0.84071395"
                        z3="0.89178099"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.55109631"
                        y3="-0.840772"
                        z3="-0.89649713"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.36805732"
                        y3="-3.08477686"
                        z3="-0.00319855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.82934541"
                        y3="-3.28629402"
                        z3="-0.89664272"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.83133841"
                        y3="-3.28623874"
                        z3="0.89368128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6357999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15ClN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10,18-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,12,18,19,9,10,16,17,8,20,7,13,15,14,1,5,6,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;s6;s3s5s6;s2s4s8;s13;s13;s16;s17;s1s18s19;s2;s21;s9;s10;s11;s12;s5;s6;s16;s17;s18;s19;s21;s21;s22;s22;s22;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295293</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15ClN2O3)]</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="8.36309"
                        y3="-1.27774"
                        z3="-0.00215"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.6436"
                        y3="-1.05864"
                        z3="-0.00021"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.36014"
                        y3="-0.96793"
                        z3="0.00204"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.10524"
                        y3="1.22778"
                        z3="-0.00179"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.40524"
                        y3="1.19153"
                        z3="0.00102"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.72639"
                        y3="0.95449"
                        z3="0.00062"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.98065"
                        y3="0.88815"
                        z3="0.00086"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.78986"
                        y3="0.46016"
                        z3="0.00043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88122"
                        y3="1.99249"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.49723"
                        y3="-0.43735"
                        z3="0.00171"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.26702"
                        y3="1.77988"
                        z3="-0.00044"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88995"
                        y3="-0.6364"
                        z3="0.00147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.02383"
                        y3="0.36962"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4878"
                        y3="0.28926"
                        z3="0.00194"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.26629"
                        y3="0.28922"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.13421"
                        y3="1.25779"
                        z3="-0.00138"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.25231"
                        y3="-1.03303"
                        z3="0.00076"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.45364"
                        y3="0.76377"
                        z3="-0.00204"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.57426"
                        y3="-1.52703"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.65777"
                        y3="-0.62942"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.11357"
                        y3="-1.32005"
                        z3="-0.00186"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.29131"
                        y3="-2.83484"
                        z3="-0.00201"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.48988"
                        y3="3.0183"
                        z3="-0.00088"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.80638"
                        y3="-1.28112"
                        z3="0.00255"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.96708"
                        y3="2.62149"
                        z3="-0.00125"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.29346"
                        y3="-1.65276"
                        z3="0.00213"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.61819"
                        y3="2.19169"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.72189"
                        y3="1.9767"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.97374"
                        y3="2.34357"
                        z3="-0.00196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.4026"
                        y3="-1.71688"
                        z3="0.00184"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.30378"
                        y3="1.45143"
                        z3="-0.00312"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.75138"
                        y3="-2.60644"
                        z3="0.00066"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.55309"
                        y3="-0.84071"
                        z3="0.89178"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.5511"
                        y3="-0.84077"
                        z3="-0.8965"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.36806"
                        y3="-3.08478"
                        z3="-0.0032"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.82934"
                        y3="-3.28629"
                        z3="-0.89664"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.83134"
                        y3="-3.28624"
                        z3="0.89368"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C16H15ClN2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6357999999998</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/C16H15ClN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10,18-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,12,18,19,9,10,16,17,8,20,7,13,15,14,1,5,6,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;s6;s3s5s6;s2s4s8;s13;s13;s16;s17;s1s18s19;s2;s21;s9;s10;s11;s12;s5;s6;s16;s17;s18;s19;s21;s21;s22;s22;s22;/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-2235.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=000295293-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295293</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 16 16 16 14 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 0 0 0 2 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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">0.000248 0.000044 0.006135 0.001780</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">-3.933174e-07</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">1649.2891589354</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="8.363095"
                                 y3="-1.277735"
                                 z3="-0.002152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.643596"
                                 y3="-1.058642"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.360139"
                                 y3="-0.96793"
                                 z3="0.002038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.105239"
                                 y3="1.227784"
                                 z3="-0.001792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.405238"
                                 y3="1.191527"
                                 z3="0.001024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.72639"
                                 y3="0.954486"
                                 z3="0.000619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.980647"
                                 y3="0.888153"
                                 z3="0.000857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.789863"
                                 y3="0.460162"
                                 z3="0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.881221"
                                 y3="1.992489"
                                 z3="-0.000219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.497229"
                                 y3="-0.437352"
                                 z3="0.00171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.26702"
                                 y3="1.779879"
                                 z3="-0.000439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.88995"
                                 y3="-0.636404"
                                 z3="0.001472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.023832"
                                 y3="0.369623"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.487803"
                                 y3="0.289259"
                                 z3="0.001938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.266294"
                                 y3="0.28922"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.134213"
                                 y3="1.257787"
                                 z3="-0.00138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.252306"
                                 y3="-1.033027"
                                 z3="0.000755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.453641"
                                 y3="0.763773"
                                 z3="-0.00204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.574261"
                                 y3="-1.527029"
                                 z3="0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.657769"
                                 y3="-0.629418"
                                 z3="-0.001295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.113565"
                                 y3="-1.320048"
                                 z3="-0.001855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.291305"
                                 y3="-2.834841"
                                 z3="-0.002008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.489879"
                                 y3="3.0183"
                                 z3="-0.000879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.806376"
                                 y3="-1.281122"
                                 z3="0.002545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.96708"
                                 y3="2.621493"
                                 z3="-0.001249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.293464"
                                 y3="-1.652763"
                                 z3="0.002134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.61819"
                                 y3="2.19169"
                                 z3="0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.721886"
                                 y3="1.976695"
                                 z3="-0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.973736"
                                 y3="2.343573"
                                 z3="-0.001961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.402599"
                                 y3="-1.716876"
                                 z3="0.001844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.303778"
                                 y3="1.451426"
                                 z3="-0.003116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.751375"
                                 y3="-2.606438"
                                 z3="0.000656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.553085"
                                 y3="-0.840714"
                                 z3="0.891781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.551096"
                                 y3="-0.840772"
                                 z3="-0.896497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.368057"
                                 y3="-3.084777"
                                 z3="-0.003199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.829345"
                                 y3="-3.286294"
                                 z3="-0.896643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.831338"
                                 y3="-3.286239"
                                 z3="0.893681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6357999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10,18-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,12,18,19,9,10,16,17,8,20,7,13,15,14,1,5,6,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;s6;s3s5s6;s2s4s8;s13;s13;s16;s17;s1s18s19;s2;s21;s9;s10;s11;s12;s5;s6;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 14.008405 0.000000 7.009807 7.004323 0.000000 14.683675 2.332565 7.781584 0.000000 8.332152 6.453809 2.361163 6.510579 0.000000 6.062612 8.608679 2.358459 8.835857 2.333224 0.000000 9.591486 5.053029 2.987361 5.135835 1.418701 3.707630 0.000000 12.276591 2.396475 5.344340 2.439306 4.258376 6.534976 2.841632 0.000000 10.753622 4.844055 4.389818 4.292680 2.422692 4.723085 1.424989 2.447640 0.000000 9.896072 4.192656 2.906211 4.899637 2.504522 4.447041 1.422611 2.462053 2.459996 0.000000 12.025331 3.702069 5.381548 2.891418 3.719091 6.049978 2.454115 1.419513 1.402014 2.836949 0.000000 11.271306 2.785831 4.263000 3.716624 3.768235 5.837312 2.443299 1.418556 2.815780 1.406874 2.445528 0.000000 4.641443 9.772364 2.980656 10.165359 3.710761 1.423173 5.031271 7.814220 6.123997 5.579725 7.425991 6.986592 0.000000 7.051605 7.257664 1.263654 7.650825 1.409268 1.405925 2.540063 5.280433 3.775092 3.072195 4.983001 4.474547 2.537303 0.000000 13.719169 1.399675 6.744631 1.258863 5.742859 8.020323 4.327296 1.486294 3.789439 3.838458 2.493825 2.550253 9.290474 6.754097 0.000000 4.105429 11.023929 4.381491 11.239492 4.729440 2.426851 6.126022 8.959651 7.053801 6.844672 8.417440 8.244705 1.421894 3.772846 10.445510 0.000000 4.118067 9.895935 2.892900 10.601416 4.443937 2.505719 5.574471 8.179615 6.839145 5.780310 8.028244 7.153260 1.421136 3.064461 9.609999 2.454708 0.000000 2.795312 12.233738 5.379830 12.567449 6.063511 3.732128 7.435329 10.248003 8.424943 8.041085 9.773624 9.447920 2.461571 4.988459 11.729539 1.408879 2.841544 0.000000 2.799955 11.227631 4.251049 11.999988 5.840321 3.777339 6.985694 9.572656 8.244466 7.154954 9.439486 8.510939 2.449718 4.471917 10.991651 2.819370 1.411242 2.453790 0.000000 1.824405 12.308851 5.308435 12.897425 6.512295 4.238454 7.787710 10.504294 8.932455 8.157260 10.213038 9.547722 2.817039 5.250955 11.959397 2.425441 2.439089 1.408066 1.407017 0.000000 15.476718 1.493032 8.481018 2.740104 7.927195 10.099417 6.518347 3.770431 6.192764 5.685279 4.940188 4.278587 11.264839 8.750624 2.449930 12.516122 11.369495 13.726303 12.689514 13.788641 0.000000 15.731650 2.422773 8.850585 4.232219 8.686105 10.710426 7.327011 4.808029 7.250664 6.270509 6.122950 4.919864 11.760141 9.318409 3.722960 13.082167 11.683385 14.208222 12.931866 14.122342 1.525185 0.000000 10.748815 5.820208 4.900269 4.950505 2.632218 4.694279 2.190170 3.440058 1.097924 3.455661 2.166083 3.913702 6.116903 4.039092 4.659312 6.854050 7.027513 8.257264 8.400124 8.926926 7.102613 8.241105 0.000000 9.169473 4.842334 2.189036 5.862813 2.753544 4.180716 2.176265 3.454456 3.445552 1.090517 3.927404 2.181042 5.104496 2.780172 4.728303 6.460393 5.064762 7.542510 6.385374 7.492543 6.307311 6.668461 4.353414 0.000000 12.932022 4.044020 6.423646 2.552283 4.600214 6.897931 3.453007 2.168585 2.178636 3.931502 1.094714 3.431342 8.302144 5.932544 2.669730 9.202892 8.995211 10.585015 10.404202 11.111068 5.043423 6.389214 2.508781 5.021998 0.000000 11.662591 2.424068 4.703724 4.025375 4.665874 6.560213 3.435896 2.170453 3.909258 2.168798 3.432745 1.093531 7.591632 5.160617 2.768277 8.916112 7.571177 10.042197 8.868617 10.003714 3.834565 4.168940 5.007171 2.514702 4.327012 0.000000 8.486487 7.055113 3.245565 6.792173 1.022583 2.444418 2.062884 4.735939 2.507337 3.374442 3.906974 4.506125 3.862425 2.091763 6.184379 4.611577 4.858559 6.007615 6.196088 6.665971 8.491899 9.371560 2.264341 3.753640 4.605370 5.484602 0.000000 6.512646 8.899133 3.244253 8.858838 2.446088 1.022219 3.859232 6.686011 4.603134 4.860921 5.992139 6.190395 2.068271 2.090551 8.164471 2.517171 3.376479 3.923924 4.517978 4.720487 10.373264 11.109225 4.338653 4.802292 6.719973 7.025483 2.114654 0.000000 4.960003 11.149117 4.901444 11.135020 4.711517 2.641994 6.129676 8.963700 6.863942 7.043220 8.260013 8.409390 2.190616 4.046227 10.444069 1.097581 3.452810 2.164691 3.916911 3.416818 12.630319 13.313422 6.498737 6.822619 8.945134 9.182446 4.358194 2.281541 0.000000 4.979898 9.070111 2.175445 9.953392 4.176480 2.755619 5.098924 7.514719 6.455861 5.064138 7.530678 6.384637 2.177019 2.773269 8.897985 3.441964 1.090712 3.932238 2.179945 3.432012 10.523649 10.752183 6.808689 4.231472 8.551820 6.696370 4.798940 3.755774 4.353818 0.000000 2.927537 13.188440 6.417177 13.410882 6.903435 4.604285 8.303553 11.137840 9.200922 9.001402 10.575900 10.405342 3.453745 5.930955 12.623686 2.178190 3.934972 1.093435 3.444188 2.178817 14.681310 15.211461 8.932161 8.558122 11.331430 11.042534 6.726447 4.611903 2.495000 5.025670 0.000000 2.930280 11.499610 4.686967 12.461162 6.557875 4.672335 7.585004 10.021939 8.911041 7.566188 10.028521 8.863043 3.441125 5.153941 11.391833 3.913199 2.173207 3.442602 1.093843 2.174894 12.929095 13.044680 9.169157 6.690334 11.035381 9.094977 7.026494 5.493898 5.010722 2.511587 4.344678 0.000000 15.947253 2.118795 8.958426 2.678323 8.261862 10.473038 6.854172 4.080272 6.402558 6.134193 5.102344 4.751760 11.674123 9.154579 2.702047 12.890655 11.840531 14.126630 13.175483 14.240457 1.105226 2.200893 7.242327 6.819295 5.063972 4.426654 8.761280 10.691508 12.956068 11.026634 15.059254 13.450671 0.000000 15.945290 2.118808 8.957323 2.677671 8.260692 10.471604 6.853118 4.079680 6.401419 6.133419 5.101376 4.751252 11.672522 9.153461 2.702090 12.888842 11.839017 14.124704 13.173831 14.238606 1.105225 2.200889 7.241058 6.818609 5.062995 4.426545 8.759979 10.689983 12.954214 11.025335 15.057210 13.449096 1.788279 0.000000 16.828454 3.395279 9.955846 4.870167 9.759995 11.806880 8.387969 5.790204 8.237577 7.363230 7.048792 6.000351 12.864362 10.417395 4.583100 14.183411 12.786057 15.313199 14.029071 15.225119 2.165184 1.105380 9.195482 7.773817 7.206256 5.272778 10.420833 12.190379 14.403834 11.849874 16.315133 14.127533 2.549703 2.549699 0.000000 15.350722 2.678063 8.558626 4.658539 8.555459 10.492920 7.241463 4.907049 7.290614 6.111871 6.257751 4.831911 11.487436 9.097636 4.003970 12.828752 11.343964 13.915498 12.559800 13.775445 2.178887 1.103444 8.310246 6.411350 6.625424 3.997334 9.288623 10.942065 13.107577 10.390526 14.932835 12.630988 3.114983 2.549804 1.790666 0.000000 15.352765 2.678053 8.559783 4.658916 8.556591 10.494354 7.242463 4.907543 7.291617 6.112650 6.258543 4.832412 11.489067 9.098764 4.003942 12.830577 11.345547 13.917456 12.561537 13.777361 2.178886 1.103444 8.311356 6.412081 6.626173 3.997456 9.289854 10.943558 13.109414 10.391907 14.934899 12.632668 2.549807 3.114980 1.790666 1.790325 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15ClN2O3</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="8.022175"
                                 y3="1.152189"
                                 z3="0.001874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.984644"
                                 y3="0.941421"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.019036"
                                 y3="0.846546"
                                 z3="-0.002316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.447646"
                                 y3="-1.34473"
                                 z3="0.001514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.062851"
                                 y3="-1.312343"
                                 z3="-0.001302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.384144"
                                 y3="-1.076681"
                                 z3="-0.000897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.322853"
                                 y3="-1.008145"
                                 z3="-0.001135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.131814"
                                 y3="-0.578484"
                                 z3="-0.000712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.224083"
                                 y3="-2.111946"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.838647"
                                 y3="0.317667"
                                 z3="-0.001988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.609756"
                                 y3="-1.898512"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.231249"
                                 y3="0.517547"
                                 z3="-0.00175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.681933"
                                 y3="-0.49259"
                                 z3="-0.000299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.145953"
                                 y3="-0.410718"
                                 z3="-0.002216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.608143"
                                 y3="-0.406665"
                                 z3="-0.000491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.791786"
                                 y3="-1.381414"
                                 z3="0.001102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.911241"
                                 y3="0.909924"
                                 z3="-0.001033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.111508"
                                 y3="-0.888184"
                                 z3="0.001762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.233489"
                                 y3="1.40314"
                                 z3="-0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.316464"
                                 y3="0.504885"
                                 z3="0.001017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.454457"
                                 y3="1.203701"
                                 z3="0.001577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.631297"
                                 y3="2.718599"
                                 z3="0.00173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.833351"
                                 y3="-3.137989"
                                 z3="0.000601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.147293"
                                 y3="1.161026"
                                 z3="-0.002823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.310316"
                                 y3="-2.73971"
                                 z3="0.000971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.634159"
                                 y3="1.534145"
                                 z3="-0.002412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.275209"
                                 y3="-2.312632"
                                 z3="-0.000535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.379032"
                                 y3="-2.098888"
                                 z3="-0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.630664"
                                 y3="-2.467104"
                                 z3="0.001683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.061941"
                                 y3="1.594278"
                                 z3="-0.002122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.961236"
                                 y3="-1.576342"
                                 z3="0.002838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.411245"
                                 y3="2.482444"
                                 z3="-0.000934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.894262"
                                 y3="0.724628"
                                 z3="-0.892059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.892273"
                                 y3="0.724685"
                                 z3="0.896219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.7079"
                                 y3="2.969175"
                                 z3="0.002921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.169069"
                                 y3="3.169778"
                                 z3="0.896365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.171062"
                                 y3="3.169724"
                                 z3="-0.893959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H15ClN2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6357999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15ClN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10,18-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,12,18,19,9,10,16,17,8,20,7,13,15,14,1,5,6,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s7;s8s9;s8s10;s6;s3s5s6;s2s4s8;s13;s13;s16;s17;s1s18s19;s2;s21;s9;s10;s11;s12;s5;s6;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9689965 0.0609897 0.0574204</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= 13861 NPrTT= 70631 LenC2= 10202 LenP2D= 31932.</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= 258 RedAO= T EigKep= 5.69D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37.</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">-1412.23728137049</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.01528056945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.222000801036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.49700549075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.481724921301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.56075349477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063748004016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.67107671335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110323218580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.67995832425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008881610907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68361249663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003654172371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68401723179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000404735162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68405447260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037240816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414000783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085535226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414145772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001449886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414137338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414443169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003058306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414447008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414447449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414447466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414447468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1412.68414447473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1412.68414447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.406797069231e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.613495914686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.144725542044e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221836 IEndB=      221836 NGot=   402653184 MDV=   402514811</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402514811 LenY=   402447806</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652552 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 9.40D+02 2.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 2.38D+02 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 8.74D-01 1.60D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.38D-03 5.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.08D-07 4.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.67D-11 4.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 3.46D-15 9.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 557 with 114 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 243.15 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">435.863 5.714 204.985 0.025 -0.051 88.601</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">665.626 24.854 445.334 0.037 -0.188 132.311</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">PT3068.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T01:34:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-100.70403 -18.79968 -18.75758 -18.75223 -14.06608 -14.06577 -10.05869 -10.02283 -9.97615 -9.97582 -9.96953 -9.95400 -9.93179 -9.93094 -9.92632 -9.92487 -9.92457 -9.92131 -9.91846 -9.91821 -9.91170 -9.89456 -9.18304 -7.00881 -6.99504 -6.99477 -0.99951 -0.98942 -0.92156 -0.89742 -0.87817 -0.81225 -0.78931 -0.76335 -0.71752 -0.70026 -0.69670 -0.69134 -0.67454 -0.62127 -0.59319 -0.58411 -0.57804 -0.55724 -0.54239 -0.52350 -0.51399 -0.50787 -0.48890 -0.46935 -0.44134 -0.43230 -0.42725 -0.42351 -0.41648 -0.40945 -0.40558 -0.39832 -0.39056 -0.38926 -0.37829 -0.37715 -0.36726 -0.36497 -0.35026 -0.34793 -0.34615 -0.34062 -0.33082 -0.32125 -0.31683 -0.31286 -0.29624 -0.28385 -0.27052 -0.26639 -0.25199 -0.24668 -0.23980 -0.23637 -0.22295 -0.21773 -0.20066</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.08551 -0.05772 -0.05318 -0.04940 -0.01714 -0.01245 0.00209 0.01870 0.05558 0.06245 0.07982 0.08709 0.08962 0.09252 0.10589 0.10776 0.11560 0.12896 0.13586 0.14326 0.14808 0.15488 0.15688 0.16152 0.16459 0.17126 0.17414 0.18357 0.19073 0.19912 0.20260 0.20955 0.21125 0.22283 0.23503 0.24028 0.24784 0.24974 0.26050 0.26629 0.26945 0.27158 0.27873 0.28584 0.28615 0.29119 0.29162 0.29367 0.30192 0.31380 0.31656 0.32245 0.32435 0.33284 0.33956 0.34269 0.34757 0.34938 0.35568 0.35988 0.36566 0.37196 0.37819 0.38432 0.38564 0.39125 0.39173 0.39842 0.40605 0.41569 0.41668 0.42827 0.43101 0.43706 0.44443 0.44671 0.45415 0.47446 0.48573 0.49041 0.49576 0.50152 0.51774 0.53429 0.53946 0.54437 0.55199 0.59828 0.59931 0.60731 0.61126 0.61764 0.62240 0.65003 0.65831 0.66962 0.68360 0.68701 0.70620 0.72380 0.73024 0.76074 0.76750 0.76967 0.77592 0.78387 0.78940 0.83005 0.83811 0.84219 0.86519 0.88176 0.88779 0.90452 0.91974 0.92747 0.94105 0.94831 0.95674 0.96224 0.96433 0.99554 0.99837 1.02199 1.04162 1.04517 1.06551 1.06933 1.08109 1.08344 1.09340 1.10466 1.12695 1.16530 1.17713 1.20403 1.22403 1.26191 1.26607 1.29524 1.34037 1.35972 1.39302 1.44040 1.47557 1.50261 1.67420 1.72295 1.76067 5.87389 5.90517 5.90854 8.80613 22.24595 22.29391 22.38771 22.48593 22.49520 22.50977 22.55434 22.56426 22.57740 22.60732 22.61844 22.65670 22.67514 22.71932 22.75530 22.77269 31.44978 31.50427 41.52029 41.53663 41.56202 217.70790</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl O O O N N C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.060144 -0.288646 -0.278589 -0.264336 -0.501158 -0.504957 0.485798 0.237300 -0.449924 -0.320804 -0.336400 -0.339854 0.491922 0.276946 0.177449 -0.438885 -0.313684 -0.184475 -0.198703 -0.121549 -0.219384 -0.674478 0.219055 0.307627 0.270575 0.270149 0.292926 0.292652 0.221845 0.312248 0.255544 0.255389 0.228513 0.228537 0.211595 0.229953 0.229948</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl O O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.060144 -0.288646 -0.278589 -0.264336 -0.208232 -0.212306 0.485798 0.237300 -0.230869 -0.013178 -0.065825 -0.069705 0.491922 0.276946 0.177449 -0.217039 -0.001436 0.071069 0.056686 -0.121549 0.237666 -0.002981</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">-5.76434535e-03 -1.17700827e+00 2.58994441e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.35862713e+02 5.71437386e+00 2.04984729e+02 2.47548682e-02 -5.06446928e-02 8.86012202e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.2205 -4.9258 -0.0026 -0.0025 -0.0020 0.5522 15.8692 19.7416 36.4851</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">15.8290 19.7295 36.4579 37.4111 52.4971 71.3885 76.8436 86.4466 100.0764 135.2461 155.0242 158.5999 167.2359 233.6808 241.4160 277.0735 302.3916 304.0713 317.6233 350.0030 369.6766 378.2300 410.7915 412.8909 426.2820 452.2937 485.5136 508.2249 530.6381 601.1815 622.4147 622.6727 629.5139 677.8029 679.3126 697.6147 702.9099 757.5349 764.3290 783.9279 797.6587 804.8342 810.3373 837.4816 844.9039 847.1363 878.9055 880.2045 934.0073 979.4650 980.0403 991.8339 999.5140 1003.9242 1005.6519 1024.2107 1067.9353 1075.2608 1112.5058 1117.0111 1123.8993 1136.5042 1176.0257 1184.8231 1186.2713 1248.2375 1249.3754 1251.8499 1279.2890 1296.8252 1308.7479 1358.8993 1362.3573 1373.1202 1400.2658 1401.1853 1423.8120 1462.6962 1473.7746 1478.7408 1486.6785 1497.6341 1502.6519 1514.6646 1586.2161 1596.8569 1607.7951 1613.8359 1623.0321 1654.7212 2995.2806 3008.0614 3065.7962 3091.7930 3106.4116 3111.7681 3117.5541 3162.3893 3166.8108 3171.2126 3173.8846 3200.2823 3202.8264 3517.0970 3529.9637</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.8989 7.6965 2.8003 6.5738 5.5499 5.6559 4.5145 5.0383 3.9377 4.7559 3.0373 7.4851 7.9268 6.1650 1.2899 7.1367 3.4713 6.4290 5.1264 4.4777 5.1954 7.6799 3.0209 2.9640 7.5957 1.6971 5.5781 2.7747 2.4418 7.4908 7.1279 1.1962 7.1596 7.3481 4.2140 7.3856 4.1467 4.4122 7.0605 6.4272 1.1020 5.2382 1.4035 1.4160 1.4046 4.2449 1.4953 5.7541 1.3564 1.3172 1.3578 4.6296 5.9477 3.3279 1.3308 2.3083 5.1288 2.5992 2.2079 1.3377 1.3432 1.4680 2.5097 1.1909 1.1196 1.1326 2.0650 3.2062 1.8117 1.4605 1.4984 1.5350 3.5907 5.2696 1.2723 4.3370 4.5266 1.0406 1.0586 2.4465 1.0770 2.0914 2.3666 2.6803 5.0970 5.6103 6.2269 10.4366 5.9108 3.9566 1.0358 1.0581 1.1065 1.0985 1.1025 1.0899 1.0902 1.0946 1.0912 1.0908 1.0950 1.0950 1.0951 1.0765 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0006 0.0018 0.0022 0.0054 0.0090 0.0170 0.0157 0.0222 0.0232 0.0513 0.0430 0.1109 0.1306 0.1983 0.0443 0.3228 0.1870 0.3502 0.3047 0.3232 0.4183 0.6473 0.3004 0.2977 0.8132 0.2046 0.7747 0.4223 0.4051 1.5951 1.6269 0.2732 1.6717 1.9890 1.1457 2.1177 1.2071 1.4918 2.4302 2.3271 0.4131 1.9992 0.5430 0.5851 0.5908 1.7948 0.6805 2.6266 0.6972 0.7445 0.7683 2.6833 3.5009 1.9761 0.7930 1.4267 3.4463 1.7706 1.6101 0.9834 0.9996 1.1172 2.0451 0.9850 0.9283 1.0397 1.8991 2.9604 1.7469 1.4471 1.5121 1.6701 3.9266 5.8539 1.4698 5.0169 5.4066 1.3118 1.3547 3.1520 1.4025 2.7638 3.1484 3.6230 7.5559 8.4289 9.4838 16.0151 9.1738 6.3830 5.4752 5.6409 6.1278 6.1870 6.2681 6.2179 6.2428 6.4494 6.4478 6.4629 6.4989 6.6078 6.6187 7.8457 7.8971</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">2.1705 0.0319 0.6608 0.4024 0.0865 10.6244 0.9979 1.8690 3.9113 0.0243 1.2129 3.3734 2.5310 5.3610 0.4049 2.4110 2.2175 1.8073 0.8628 12.2836 4.9617 28.4652 0.0113 0.0108 9.8243 1.7385 1.3651 57.5520 1.1351 13.0307 0.4155 118.1291 0.3094 7.0499 36.5170 19.7731 0.8745 15.9787 6.5701 2.8132 2.0427 3.9069 40.6837 31.1954 58.1511 8.0986 56.6411 0.9128 1.1257 3.4384 0.0001 40.3471 2.7176 29.8372 1.2144 43.6731 511.3902 32.5988 2.9206 16.2513 14.3255 5.6158 474.2217 87.7323 8.9359 0.0015 105.4384 661.1808 47.8286 10.1113 76.8610 33.1741 25.0730 332.8966 21.5878 19.4170 16.8836 12.1083 9.3139 430.1070 15.2634 255.9697 1162.7833 4.6621 16.6817 35.9585 32.5240 303.2014 107.1487 106.4588 22.6596 25.9811 9.2485 35.2407 45.2661 20.5426 17.5626 4.4820 2.2426 0.8388 3.0052 10.9512 4.1124 5.3008 19.7686</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">17 8 8 8 7 7 6 6 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 1 1</array>
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                        x3="-6.831338"
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                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
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                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
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                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6357999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15ClN2O3/c1-2-22-15(20)11-3-7-13(8-4-11)18-16(21)19-14-9-5-12(17)6-10-14/h3-10,18-19H,2H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
