<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294987</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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="4.91992"
                        y3="-2.57464"
                        z3="0.23682"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.29123"
                        y3="2.5214"
                        z3="-0.13368"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.53349"
                        y3="1.14108"
                        z3="-0.3903"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.66955"
                        y3="0.22639"
                        z3="-0.07856"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.14538"
                        y3="-0.13712"
                        z3="-0.08241"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.44202"
                        y3="2.33014"
                        z3="-0.33504"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.76362"
                        y3="-0.87168"
                        z3="-1.11863"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1508"
                        y3="1.38454"
                        z3="-0.16448"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.12217"
                        y3="-0.63163"
                        z3="1.23387"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.35574"
                        y3="-2.10515"
                        z3="-0.79747"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.80301"
                        y3="2.74365"
                        z3="1.08769"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8101"
                        y3="-0.37238"
                        z3="-2.5233"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.71127"
                        y3="-1.86106"
                        z3="1.52532"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3302"
                        y3="-2.59641"
                        z3="0.50806"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.08995"
                        y3="0.23929"
                        z3="0.0338"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.73475"
                        y3="-1.01798"
                        z3="0.06856"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.84406"
                        y3="1.42538"
                        z3="0.12024"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.1213"
                        y3="-1.03838"
                        z3="0.19209"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.23071"
                        y3="1.35435"
                        z3="0.24248"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.89161"
                        y3="0.12025"
                        z3="0.28082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.92567"
                        y3="3.17021"
                        z3="-0.86048"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.35469"
                        y3="2.07536"
                        z3="-0.91763"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.64401"
                        y3="-0.05176"
                        z3="2.02408"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.31042"
                        y3="1.94159"
                        z3="1.63603"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9086"
                        y3="3.02613"
                        z3="1.66048"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.46999"
                        y3="3.6140"
                        z3="1.08496"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.84124"
                        y3="-2.68535"
                        z3="-1.58215"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.71725"
                        y3="0.2254"
                        z3="-2.69738"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.95206"
                        y3="0.27479"
                        z3="-2.76528"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.81198"
                        y3="-1.18886"
                        z3="-3.25765"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.23363"
                        y3="-0.69774"
                        z3="-0.16388"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.69236"
                        y3="-2.24593"
                        z3="2.54399"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.79388"
                        y3="-3.5557"
                        z3="0.73632"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.17422"
                        y3="-1.94734"
                        z3="0.0021"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.34384"
                        y3="2.40099"
                        z3="0.08912"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.81097"
                        y3="2.27635"
                        z3="0.30896"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.9735"
                        y3="0.06799"
                        z3="0.37628"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C16H17ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.63699999999983</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/C16H17ClN2O/c1-3-19(15-10-5-4-7-12(15)2)16(20)18-14-9-6-8-13(17)11-14/h4-11,18H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,14,13,19,10,20,17,9,16,7,18,15,5,8,1,4,3,2/CRV: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/rA:37ClO1NNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s2s3s4;s5;s7;s6;s7;s9;s10s13;s4;s15;s15;s1s16;s17;s18s19;s6;s6;s9;s11;s11;s11;s10;s12;s12;s12;s4;s13;s14;s16;s17;s19;s20;/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-17677.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=000294987.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">000294987</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 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 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 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">18 8 5 6 8 8 15 31 7 9 11 21 22 10 12 13 23 14 27 24 25 26 28 29 30 14 32 33 16 17 18 34 19 35 20 20 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.732 1.2202 1.4502 1.4974 1.422 1.4219 1.4249 1.0253 1.4126 1.4063 1.525 1.1173 1.1123 1.4054 1.4915 1.3941 1.0906 1.3951 1.09 1.0961 1.099 1.0965 1.1003 1.1016 1.0981 1.3995 1.0891 1.0897 1.4134 1.4082 1.3922 1.0873 1.3938 1.0968 1.3942 1.4005 1.0914 1.0873</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="63">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 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 6 8 8 15 3 3 7 3 3 3 11 11 21 5 5 10 2 2 3 5 5 13 7 7 14 6 6 6 24 24 25 7 7 7 28 28 29 9 9 14 10 10 13 4 4 16 15 15 18 15 15 19 1 1 16 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 8 8 15 31 31 7 9 9 11 21 22 21 22 22 10 12 12 3 4 4 13 23 23 14 27 27 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 13 33 33 16 17 17 18 34 34 19 35 35 16 20 20 20 36 36 19 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">115.8523 121.8345 116.6244 124.9264 118.9353 116.0097 119.1599 120.1126 120.7274 113.1647 107.4147 107.2544 110.1364 110.8868 107.7629 118.2378 122.0324 119.7286 121.0499 123.2565 115.5403 119.9217 119.8989 120.1794 121.0089 119.3624 119.6287 112.2028 111.3024 110.9099 107.7033 107.4861 106.9961 110.8902 112.2876 112.3923 106.7531 107.2621 106.9315 119.8871 119.9898 120.1228 120.2161 119.8836 119.9003 116.657 123.1136 120.227 118.0066 121.575 120.4184 119.6843 120.2143 120.1013 118.3277 118.7323 122.94 121.1177 119.4201 119.4622 118.0244 121.0243 120.9513</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">6 6 8 8 5 5 5 8 8 8 5 5 6 6 15 15 31 31 8 8 31 31 3 3 9 9 3 3 7 7 3 3 3 21 21 21 22 22 22 5 5 12 12 5 5 5 10 10 10 5 5 23 23 7 7 27 27 9 9 32 32 4 4 17 17 4 4 16 16 15 15 34 34 15 15 35 35 1 1 16 16 17 17 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">7 9 7 9 11 21 22 11 21 22 2 4 2 4 2 3 2 3 16 17 16 17 10 12 10 12 13 23 13 23 24 25 26 24 25 26 24 25 26 14 27 14 27 28 29 30 28 29 30 14 32 14 32 13 33 13 33 10 33 10 33 18 34 18 34 19 35 19 35 1 20 1 20 20 36 20 36 19 37 19 37 18 37 18 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">87.2266 -92.6453 -120.2769 59.8512 73.8244 -164.3968 -48.7881 -80.1436 41.6352 157.244 -163.1716 21.1866 -10.8741 173.4841 -0.9107 174.6241 -176.6152 -1.0804 -178.2351 2.3279 -2.4178 178.1452 -179.7224 -0.1277 0.1487 179.7433 -179.9808 0.07 0.1494 -179.7999 -59.6288 61.1469 -179.8511 -179.8681 -59.0924 59.9096 60.9413 -178.283 -59.281 -0.2712 179.7658 -179.8755 0.1615 -90.3796 28.9529 149.5691 89.2092 -151.4583 -30.8421 -0.329 179.8892 179.6202 -0.1617 0.096 -179.9169 -179.9411 0.046 0.2088 -179.7783 179.9904 0.0033 -179.3368 0.6307 0.1175 -179.9151 179.3189 -0.8328 -0.0987 179.7495 179.9516 -0.0569 -0.0162 179.9752 0.0161 179.9887 -179.8323 0.1403 179.9682 0.0103 -0.0232 -179.9811 0.0442 -179.9979 -179.9283 0.0296</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</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= 12561 NPrTT= 63305 LenC2= 10990 LenP2D= 35026.</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= 242 RedAO= T EigKep= 6.30D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 196</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">0.00142 0.00428 0.00524 0.00722 0.01118 0.01295 0.01368 0.01400 0.01499 0.01738 0.01798 0.01823 0.01974 0.02036 0.02052 0.02075 0.02082 0.02097 0.02112 0.02118 0.02126 0.02132 0.02139 0.02155 0.02168 0.02179 0.02405 0.04134 0.05295 0.05444 0.05551 0.05721 0.07218 0.07312 0.09406 0.12806 0.15104 0.15700 0.15933 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16009 0.16015 0.16058 0.16267 0.20853 0.21917 0.22022 0.22428 0.22667 0.23213 0.23834 0.24352 0.24531 0.24761 0.24969 0.25047 0.25065 0.26103 0.27780 0.29984 0.31611 0.31980 0.32363 0.33151 0.33518 0.33656 0.33687 0.33807 0.33951 0.34033 0.34094 0.34273 0.34653 0.34776 0.34840 0.34867 0.34938 0.35120 0.35519 0.36756 0.38538 0.40891 0.41061 0.41408 0.41650 0.42375 0.43452 0.43961 0.44224 0.44844 0.45391 0.45787 0.45827 0.46435 0.46885 0.49713 0.55556 0.84950</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.68789349D-08.</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">0.00156459 0.00000176 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000043 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 A62 A63 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 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">3.45752 2.39942 2.73385 2.80937 2.66087 2.65593 2.67804 1.93391 2.69853 2.68409 2.91432 2.08434 2.08848 2.68214 2.86575 2.66620 2.07069 2.66868 2.07244 2.08824 2.08541 2.08948 2.09324 2.08492 2.08529 2.67268 2.06957 2.07021 2.69149 2.68812 2.65119 2.07019 2.66509 2.06131 2.65922 2.67359 2.07014 2.06547 2.06823 2.15590 2.05171 2.22878 2.02946 2.02483 2.09793 2.08244 2.10261 1.96950 1.86929 1.88209 1.91759 1.92786 1.89513 2.05782 2.12023 2.10514 2.12628 2.16491 1.99175 2.10487 2.07222 2.10608 2.12305 2.07273 2.08737 1.94347 1.92432 1.92129 1.90006 1.88562 1.88774 1.94098 1.94403 1.93862 1.86815 1.87099 1.89801 2.08462 2.09607 2.10246 2.09337 2.09308 2.09673 2.03666 2.15991 2.08662 2.07897 2.10785 2.09636 2.08250 2.07952 2.12116 2.06309 2.07879 2.14131 2.12907 2.07744 2.07667 2.04791 2.11259 2.12269 1.36107 -1.75873 -1.91384 1.24955 1.42287 -2.74794 -0.71121 -1.59341 0.51897 2.55570 -3.02858 0.13576 -0.01913 -3.13798 0.03630 -3.12860 -3.12229 -0.00401 3.12627 -0.01441 0.00164 -3.13904 -3.11856 0.02189 0.00098 3.14143 3.12504 -0.01288 0.00530 -3.13262 -1.02671 1.08432 -3.11755 -3.11138 -1.00035 1.08096 1.08147 -3.09069 -1.00938 -0.00357 -3.13604 3.13916 0.00668 -1.56034 0.52195 2.64055 1.58007 -2.62082 -0.50221 -0.00899 3.14075 3.12885 -0.00459 -0.00011 -3.13768 3.13230 -0.00528 0.00641 -3.13921 3.13982 -0.00580 -3.13929 0.00149 0.00143 -3.14098 3.13805 -0.00510 -0.00260 3.13743 -3.14154 0.00039 0.00087 -3.14039 0.00204 -3.14122 -3.13796 0.00197 3.14095 0.00057 -0.00098 -3.14136 -0.00026 3.14012 -3.14019 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">0.00001 0.00006 -0.00002 0.00001 0.00000 -0.00008 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00005 0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">0.00019 0.00018 0.00004 0.00003 0.00010 -0.00013 -0.00011 0.00005 0.00005 -0.00007 0.00002 0.00001 0.00002 -0.00004 0.00006 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00005 -0.00006 -0.00001 -0.00001 -0.00003 0.00000 -0.00009 0.00004 0.00002 0.00001 0.00002 -0.00010 0.00000 0.00001 -0.00003 -0.00008 0.00012 0.00007 -0.00018 0.00012 -0.00004 0.00004 0.00001 0.00019 -0.00014 0.00002 -0.00003 -0.00005 0.00000 -0.00003 0.00000 0.00003 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00013 0.00006 -0.00024 0.00007 -0.00002 0.00001 -0.00010 -0.00005 -0.00006 -0.00002 -0.00001 0.00025 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00007 -0.00006 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00003 -0.00003 0.00006 -0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00037 -0.00052 -0.00012 -0.00027 -0.00102 -0.00103 -0.00109 -0.00124 -0.00125 -0.00132 -0.00014 -0.00002 0.00011 0.00022 -0.00050 -0.00062 -0.00024 -0.00035 0.00063 0.00069 0.00037 0.00043 -0.00013 -0.00010 0.00003 0.00005 0.00007 -0.00005 -0.00008 -0.00020 -0.00041 -0.00020 -0.00031 -0.00034 -0.00012 -0.00023 -0.00029 -0.00007 -0.00018 0.00007 0.00008 0.00005 0.00006 0.00108 0.00096 0.00120 0.00111 0.00098 0.00123 0.00005 0.00019 0.00017 0.00032 -0.00011 -0.00008 -0.00012 -0.00009 0.00005 0.00003 -0.00010 -0.00012 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00007 0.00007 -0.00002 -0.00004 -0.00001 -0.00003 -0.00006 -0.00003 -0.00006 -0.00002 0.00003 0.00000 0.00005 0.00002 0.00000 0.00003 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">-0.00007 -0.00003 -0.00002 -0.00005 -0.00003 -0.00008 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 -0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00006 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00004 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00006 0.00001 -0.00001 0.00006 -0.00014 -0.00004 -0.00013 0.00012 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00012 0.00013 -0.00002 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00006 -0.00004 -0.00002 0.00003 -0.00001 0.00005 0.00005 -0.00003 -0.00005 0.00003 -0.00005 0.00011 -0.00006 0.00002 -0.00009 0.00005 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00005 -0.00007 0.00000 0.00008 0.00002 0.00000 -0.00002 -0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00055 0.00042 -0.00042 -0.00055 -0.00140 -0.00150 -0.00147 -0.00048 -0.00058 -0.00055 0.00056 0.00037 -0.00039 -0.00059 -0.00062 -0.00042 -0.00016 0.00004 0.00084 0.00086 0.00038 0.00040 -0.00010 0.00021 0.00003 0.00034 0.00009 0.00028 -0.00004 0.00015 -0.00005 -0.00005 -0.00010 0.00011 0.00011 0.00006 0.00011 0.00011 0.00006 -0.00002 0.00005 -0.00033 -0.00026 0.00193 0.00185 0.00179 0.00226 0.00218 0.00212 0.00004 -0.00013 -0.00015 -0.00031 0.00002 0.00010 -0.00005 0.00003 -0.00003 -0.00011 0.00013 0.00005 0.00009 0.00014 0.00007 0.00012 -0.00006 -0.00021 -0.00004 -0.00019 -0.00001 -0.00004 -0.00007 -0.00009 -0.00003 -0.00003 0.00013 0.00013 -0.00005 0.00000 -0.00003 0.00003 0.00006 0.00001 0.00006 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">0.00012 0.00015 0.00002 -0.00002 0.00007 -0.00022 -0.00012 0.00004 0.00007 -0.00008 -0.00005 -0.00002 0.00002 -0.00005 0.00005 0.00003 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00007 0.00001 0.00002 0.00001 0.00005 -0.00004 0.00001 0.00000 0.00004 -0.00021 0.00009 -0.00006 -0.00006 0.00013 -0.00007 0.00007 0.00001 0.00020 -0.00027 0.00015 -0.00005 -0.00007 0.00002 0.00000 -0.00005 0.00005 0.00007 0.00004 -0.00011 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00018 0.00011 -0.00027 0.00002 0.00001 -0.00004 0.00000 -0.00012 -0.00004 -0.00010 0.00004 0.00023 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00002 0.00009 -0.00010 0.00002 -0.00001 -0.00006 0.00006 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00018 -0.00010 -0.00054 -0.00082 -0.00242 -0.00253 -0.00257 -0.00172 -0.00183 -0.00187 0.00043 0.00034 -0.00029 -0.00037 -0.00113 -0.00104 -0.00040 -0.00032 0.00148 0.00155 0.00075 0.00083 -0.00023 0.00011 0.00005 0.00039 0.00016 0.00022 -0.00012 -0.00005 -0.00046 -0.00025 -0.00041 -0.00023 -0.00001 -0.00017 -0.00018 0.00004 -0.00012 0.00005 0.00013 -0.00029 -0.00020 0.00302 0.00281 0.00300 0.00336 0.00316 0.00334 0.00008 0.00007 0.00002 0.00000 -0.00008 0.00002 -0.00017 -0.00006 0.00002 -0.00008 0.00003 -0.00007 0.00012 0.00017 0.00005 0.00009 -0.00005 -0.00021 0.00003 -0.00013 -0.00003 -0.00008 -0.00008 -0.00012 -0.00009 -0.00005 0.00007 0.00011 -0.00002 0.00001 0.00002 0.00005 0.00006 0.00004 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">3.45765 2.39957 2.73387 2.80935 2.66095 2.65571 2.67792 1.93395 2.69861 2.68400 2.91426 2.08432 2.08850 2.68208 2.86580 2.66623 2.07070 2.66872 2.07244 2.08821 2.08541 2.08950 2.09326 2.08493 2.08524 2.67265 2.06957 2.07020 2.69150 2.68810 2.65112 2.07020 2.66511 2.06132 2.65927 2.67354 2.07015 2.06546 2.06827 2.15569 2.05180 2.22872 2.02940 2.02497 2.09786 2.08251 2.10261 1.96970 1.86903 1.88224 1.91754 1.92779 1.89515 2.05782 2.12018 2.10519 2.12636 2.16495 1.99164 2.10486 2.07228 2.10604 2.12305 2.07273 2.08737 1.94365 1.92443 1.92102 1.90008 1.88563 1.88770 1.94099 1.94391 1.93858 1.86805 1.87103 1.89824 2.08465 2.09602 2.10249 2.09335 2.09308 2.09675 2.03675 2.15980 2.08663 2.07896 2.10780 2.09643 2.08247 2.07955 2.12116 2.06308 2.07878 2.14132 2.12909 2.07741 2.07668 2.04788 2.11258 2.12272 1.36124 -1.75883 -1.91438 1.24873 1.42046 -2.75047 -0.71377 -1.59513 0.51713 2.55383 -3.02815 0.13610 -0.01941 -3.13835 0.03518 -3.12965 -3.12269 -0.00433 3.12775 -0.01285 0.00240 -3.13821 -3.11879 0.02200 0.00104 -3.14136 3.12519 -0.01266 0.00518 -3.13267 -1.02717 1.08407 -3.11796 -3.11161 -1.00036 1.08079 1.08129 -3.09065 -1.00950 -0.00352 -3.13591 3.13887 0.00648 -1.55732 0.52476 2.64355 1.58344 -2.61766 -0.49887 -0.00891 3.14082 3.12887 -0.00459 -0.00019 -3.13766 3.13213 -0.00534 0.00642 -3.13930 3.13985 -0.00587 -3.13917 0.00165 0.00148 -3.14088 3.13801 -0.00530 -0.00257 3.13731 -3.14157 0.00031 0.00079 -3.14052 0.00195 -3.14127 -3.13789 0.00208 3.14093 0.00057 -0.00095 -3.14131 -0.00020 3.14016 -3.14016 0.00019</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">0.000080 0.000014 0.006778 0.001565</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.259111e-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 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">18 8 5 6 8 8 15 31 7 9 11 21 22 10 12 13 23 14 27 24 25 26 28 29 30 14 32 33 16 17 18 34 19 35 20 20 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8296 1.2697 1.4467 1.4867 1.4081 1.4055 1.4172 1.0234 1.428 1.4204 1.5422 1.103 1.1052 1.4193 1.5165 1.4109 1.0958 1.4122 1.0967 1.105 1.1036 1.1057 1.1077 1.1033 1.1035 1.4143 1.0952 1.0955 1.4243 1.4225 1.403 1.0955 1.4103 1.0908 1.4072 1.4148 1.0955 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 6 8 8 15 3 3 7 3 3 3 11 11 21 5 5 10 2 2 3 5 5 13 7 7 14 6 6 6 24 24 25 7 7 7 28 28 29 9 9 14 10 10 13 4 4 16 15 15 18 15 15 19 1 1 16 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 8 8 15 31 31 7 9 9 11 21 22 21 22 22 10 12 12 3 4 4 13 23 23 14 27 27 24 25 26 25 26 26 28 29 30 29 30 30 14 32 32 13 33 33 16 17 17 18 34 34 19 35 35 16 20 20 20 36 36 19 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">118.5007 123.5242 117.5541 127.6998 116.2793 116.0144 120.2025 119.3151 120.4705 112.844 107.1026 107.8356 109.8695 110.4584 108.5831 117.9042 121.4803 120.6154 121.8271 124.0403 114.1188 120.6002 118.7297 120.6698 121.6418 118.7584 119.5977 111.3527 110.2554 110.082 108.8656 108.0383 108.1595 111.2102 111.3847 111.0748 107.037 107.1998 108.748 119.4401 120.0959 120.4622 119.9412 119.9247 120.1338 116.6921 123.7536 119.5543 119.1161 120.7711 120.1127 119.3185 119.1476 121.5338 118.2061 119.106 122.6878 121.9866 119.0287 118.9847 117.3365 121.0422 121.6212</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">6 6 8 8 5 5 5 8 8 8 5 5 6 6 15 15 31 31 8 8 31 31 3 3 9 9 3 3 7 7 3 3 3 21 21 21 22 22 22 5 5 12 12 5 5 5 10 10 10 5 5 23 23 7 7 27 27 9 9 32 32 4 4 17 17 4 4 16 16 15 15 34 34 15 15 35 35 1 1 16 16 17 17 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 15 15 15 15 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">7 9 7 9 11 21 22 11 21 22 2 4 2 4 2 3 2 3 16 17 16 17 10 12 10 12 13 23 13 23 24 25 26 24 25 26 24 25 26 14 27 14 27 28 29 30 28 29 30 14 32 14 32 13 33 13 33 10 33 10 33 18 34 18 34 19 35 19 35 1 20 1 20 20 36 20 36 19 37 19 37 18 37 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">77.9833 -100.7678 -109.6552 71.5938 81.5245 -157.4453 -40.7493 -91.2955 29.7347 146.4307 -173.5247 7.7782 -1.0958 -179.793 2.08 -179.2558 -178.894 -0.2299 179.1222 -0.8255 0.0941 -179.8536 -178.6801 1.2543 0.0564 -180.0092 179.0513 -0.738 0.3037 -179.4856 -58.8259 62.1271 -178.6226 -178.2688 -57.3158 61.9346 61.9635 -177.0834 -57.8331 -0.2044 -179.6821 179.8606 0.3829 -89.4011 29.9055 151.2925 90.5316 -150.1619 -28.7748 -0.5152 179.9518 179.27 -0.263 -0.0061 -179.7758 179.4673 -0.3024 0.3671 -179.8637 179.8983 -0.3325 -179.8681 0.0852 0.0819 -179.9648 179.7971 -0.292 -0.1492 179.7617 -179.9968 0.0222 0.0496 -179.9314 0.1169 -179.9785 -179.7918 0.1128 179.9632 0.0324 -0.056 -179.9868 -0.0148 179.9156 -179.9194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.919922"
                                 y3="-2.57464"
                                 z3="0.236815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.291234"
                                 y3="2.521401"
                                 z3="-0.133683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.533488"
                                 y3="1.141083"
                                 z3="-0.390301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.669547"
                                 y3="0.22639"
                                 z3="-0.078564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.145382"
                                 y3="-0.137117"
                                 z3="-0.082409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.442018"
                                 y3="2.330135"
                                 z3="-0.335042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.76362"
                                 y3="-0.871677"
                                 z3="-1.118632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.150797"
                                 y3="1.38454"
                                 z3="-0.164484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.122175"
                                 y3="-0.631629"
                                 z3="1.233867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.355738"
                                 y3="-2.105147"
                                 z3="-0.797471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.803011"
                                 y3="2.743652"
                                 z3="1.087693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.810097"
                                 y3="-0.37238"
                                 z3="-2.523299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.711273"
                                 y3="-1.861056"
                                 z3="1.525317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.330198"
                                 y3="-2.596407"
                                 z3="0.508055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.08995"
                                 y3="0.239294"
                                 z3="0.033796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.734751"
                                 y3="-1.017978"
                                 z3="0.068557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.844059"
                                 y3="1.425383"
                                 z3="0.120243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.121298"
                                 y3="-1.038379"
                                 z3="0.192088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.230708"
                                 y3="1.354352"
                                 z3="0.242475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.891614"
                                 y3="0.120252"
                                 z3="0.280821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.925673"
                                 y3="3.170214"
                                 z3="-0.860483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.354694"
                                 y3="2.07536"
                                 z3="-0.917634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.644009"
                                 y3="-0.051762"
                                 z3="2.024077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.31042"
                                 y3="1.941588"
                                 z3="1.636029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.908603"
                                 y3="3.02613"
                                 z3="1.66048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.469986"
                                 y3="3.613997"
                                 z3="1.084961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.841235"
                                 y3="-2.685353"
                                 z3="-1.582148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.71725"
                                 y3="0.225404"
                                 z3="-2.697378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.952055"
                                 y3="0.27479"
                                 z3="-2.765279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.811978"
                                 y3="-1.188862"
                                 z3="-3.257651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.233633"
                                 y3="-0.697742"
                                 z3="-0.16388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.692361"
                                 y3="-2.24593"
                                 z3="2.543986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.793884"
                                 y3="-3.555695"
                                 z3="0.736324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.174221"
                                 y3="-1.947342"
                                 z3="0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.343841"
                                 y3="2.400993"
                                 z3="0.089121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.810971"
                                 y3="2.276345"
                                 z3="0.308957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.973495"
                                 y3="0.067994"
                                 z3="0.376275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H17ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.63699999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17ClN2O/c1-3-19(15-10-5-4-7-12(15)2)16(20)18-14-9-6-8-13(17)11-14/h4-11,18H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,14,13,19,10,20,17,9,16,7,18,15,5,8,1,4,3,2/CRV: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/rA:37ClO1NNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s2s3s4;s5;s7;s6;s7;s9;s10s13;s4;s15;s15;s1s16;s17;s18s19;s6;s6;s9;s11;s11;s11;s10;s12;s12;s12;s4;s13;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 6.894321 0.000000 7.473043 2.302334 0.000000 5.100090 2.326636 2.405661 0.000000 7.480772 3.606583 1.450175 2.838305 0.000000 8.864649 2.747325 1.497439 3.764752 2.497829 0.000000 7.985871 4.670678 2.468784 3.751550 1.412641 3.311954 0.000000 6.445800 1.220161 1.422005 1.421850 2.510089 2.484539 3.581586 0.000000 7.372960 4.199564 2.475274 3.201934 1.406294 3.366871 2.450169 3.147484 0.000000 8.353246 5.928403 3.744915 4.706996 2.418557 4.551972 1.405417 4.780192 2.796295 0.000000 9.415515 3.333993 2.522773 4.444707 3.178120 1.524955 4.235567 3.232549 3.446364 5.231654 0.000000 8.498316 4.868520 2.910323 4.294552 2.540696 3.496790 1.491492 3.965180 3.828413 2.505731 4.769588 0.000000 7.772038 5.565362 3.750948 4.284835 2.424249 4.593421 2.823487 4.466023 1.394084 2.422862 4.626366 4.314767 0.000000 8.254606 6.302266 4.243117 4.930544 2.792945 5.076465 2.437584 5.138953 2.417949 1.395130 5.397234 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4.001583 3.404719 1.117333 4.135901 2.612132 4.344989 5.466122 2.178776 4.012124 5.623423 6.090936 5.051263 6.334321 5.172678 7.442178 6.512672 7.555147 0.000000 9.561617 3.755838 2.113704 4.507465 2.656142 1.112340 3.012440 3.362949 3.670947 4.182234 2.184561 2.977613 4.677325 4.884526 5.824131 6.900917 6.318560 8.174186 7.707401 8.559225 1.801131 0.000000 7.255647 3.875856 2.695239 3.138632 2.167013 3.446113 3.435463 3.013709 1.090560 3.886842 3.167718 4.705442 2.159018 3.408339 4.241271 4.891950 5.094045 6.129304 6.297901 6.766306 4.333722 4.013073 0.000000 9.491715 4.054624 2.811460 4.660673 2.937917 2.188655 3.975124 3.679044 2.862710 4.722292 1.096104 4.785894 3.851147 4.676122 5.884637 6.910868 6.359378 8.136068 7.691258 8.510418 3.107993 2.557548 2.626966 0.000000 8.945625 2.883237 2.810661 4.184456 3.619373 2.179690 4.862861 3.019138 3.688741 5.870752 1.099020 5.465031 4.954507 5.912862 5.138189 6.360013 5.246191 7.418633 6.518951 7.522668 2.525135 3.105127 3.110568 1.772546 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4789714 0.1662129 0.1376377</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="242">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|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="242">0.74381 1.22406 0.97425 1.01010 1.08522 0.92715 1.79917 1.78753 1.80237 0.22726 0.22803 0.22769 0.88182 0.73556 0.91506 0.86889 0.62480 0.97083 1.13239 0.85929 0.96569 0.83859 1.27380 1.08348 1.07193 0.39881 0.23389 0.39660 1.15919 0.83098 0.80948 0.78980 0.92689 0.93824 1.20882 0.10043 0.07014 0.44393 1.15909 0.83116 0.81525 0.76693 0.95911 0.97669 1.18882 0.16234 0.16879 0.48538 1.17435 0.81388 0.75386 0.40620 0.83549 0.81721 0.93238 0.17568 -0.04007 -0.00865 1.17435 0.81422 0.73467 0.63400 0.87733 0.82993 0.91106 0.13712 0.12831 0.10790 1.17439 0.81385 0.75892 0.38079 0.79920 0.88631 0.90605 0.10739 -0.06515 -0.10714 1.17443 0.81429 0.78736 0.16210 0.86052 0.86337 0.79151 0.08814 0.07987 0.15774 1.17436 0.81397 0.75560 0.50647 0.80913 0.90304 0.91821 0.21873 0.09062 0.13314 1.17436 0.81401 0.75286 0.54113 0.80603 0.89267 0.93076 0.22137 0.11203 0.12683 1.17420 0.81435 0.72640 0.67789 0.93129 0.92369 0.87448 0.23242 0.20576 0.13072 1.17414 0.81430 0.72243 0.72593 0.93729 0.93656 0.88042 0.24350 0.23822 0.15587 1.17437 0.81411 0.75383 0.52907 0.80106 0.88783 0.93804 0.16981 0.04659 0.13362 1.17439 0.81412 0.75610 0.52423 0.79860 0.90606 0.91635 0.20246 0.15934 -0.01349 1.17440 0.81407 0.76886 0.29302 0.81284 0.95914 0.80112 -0.10856 -0.22597 0.19728 1.17426 0.81406 0.74257 0.54026 0.91043 0.92480 0.82337 0.10838 0.17324 0.25128 1.17430 0.81410 0.74978 0.54281 0.92403 0.94523 0.77803 0.00692 0.17362 0.23515 1.17439 0.81395 0.75660 0.58904 0.92884 0.82802 0.83777 -0.03262 -0.05979 0.24814 1.17439 0.81408 0.75628 0.52456 0.93245 0.93504 0.74992 0.00354 0.06894 0.24284 1.17432 0.81411 0.75002 0.50740 0.94300 0.90153 0.79666 0.16970 -0.03256 0.23667 0.50490 0.24529 0.51372 0.26872 0.51573 0.21621 0.51464 0.25457 0.51072 0.24014 0.51205 0.26469 0.51864 0.23763 0.50989 0.25136 0.50696 0.23848 0.51223 0.25764 0.49096 0.17785 0.51804 0.24365 0.51830 0.24682 0.51526 0.23055 0.50173 0.18539 0.51733 0.25063 0.51500 0.22983</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3501 -1.2670 -0.1838</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5346</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.7202 -125.1793 -121.5884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1359 2.7335 0.8631</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1091 -2.3500 1.2409 8.1359 2.7335 0.8631</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.9133 20.4158 -1.1910 -67.6194 53.9537 -9.9331 -56.8895 4.1139 2.6942 4.0573</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7255.4671 -2329.4735 -735.1849 489.9528 -87.4054 312.0492 3.6863 -176.5941 2.6329 -1531.2763 -1364.8853 -504.2810 18.1637 -62.7773 101.2429</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="4.779848"
                                 y3="-2.775972"
                                 z3="0.359274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.257564"
                                 y3="2.658065"
                                 z3="-0.211127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.559552"
                                 y3="1.182111"
                                 z3="-0.197776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.638191"
                                 y3="0.330869"
                                 z3="-0.054115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.108504"
                                 y3="-0.140826"
                                 z3="0.005698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.497365"
                                 y3="2.330879"
                                 z3="-0.302609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.67918"
                                 y3="-0.858017"
                                 z3="-1.089362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.181793"
                                 y3="1.46845"
                                 z3="-0.148172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.097436"
                                 y3="-0.705447"
                                 z3="1.308961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.229303"
                                 y3="-2.140245"
                                 z3="-0.829091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.966539"
                                 y3="2.848155"
                                 z3="1.072401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.703448"
                                 y3="-0.277012"
                                 z3="-2.489928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.643629"
                                 y3="-1.985309"
                                 z3="1.541852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.215743"
                                 y3="-2.703257"
                                 z3="0.46596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.052258"
                                 y3="0.286248"
                                 z3="0.028094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.646501"
                                 y3="-1.003697"
                                 z3="0.135225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.881868"
                                 y3="1.441628"
                                 z3="0.009943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.04292"
                                 y3="-1.106885"
                                 z3="0.222615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.280853"
                                 y3="1.28877"
                                 z3="0.101751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.890281"
                                 y3="0.016511"
                                 z3="0.209532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.968479"
                                 y3="3.132983"
                                 z3="-0.844357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.362561"
                                 y3="2.007262"
                                 z3="-0.90934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.659891"
                                 y3="-0.126605"
                                 z3="2.130051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.47346"
                                 y3="2.053767"
                                 z3="1.649555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.105807"
                                 y3="3.218706"
                                 z3="1.655204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.678934"
                                 y3="3.683487"
                                 z3="0.940891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.666495"
                                 y3="-2.705577"
                                 z3="-1.660948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.622269"
                                 y3="0.317447"
                                 z3="-2.661327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.84627"
                                 y3="0.396186"
                                 z3="-2.661102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.684755"
                                 y3="-1.075644"
                                 z3="-3.251195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.158332"
                                 y3="-0.572658"
                                 z3="-0.028043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.630006"
                                 y3="-2.413083"
                                 z3="2.549931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.645076"
                                 y3="-3.696955"
                                 z3="0.634398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.026628"
                                 y3="-1.906822"
                                 z3="0.150468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.419982"
                                 y3="2.426039"
                                 z3="-0.076267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.915224"
                                 y3="2.181763"
                                 z3="0.087677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.975345"
                                 y3="-0.095113"
                                 z3="0.278973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H17ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.63699999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17ClN2O/c1-3-19(15-10-5-4-7-12(15)2)16(20)18-14-9-6-8-13(17)11-14/h4-11,18H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,14,13,19,10,20,17,9,16,7,18,15,5,8,1,4,3,2/CRV: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/rA:37ClO1NNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s2s3s4;s5;s7;s6;s7;s9;s10s13;s4;s15;s15;s1s16;s17;s18s19;s6;s6;s9;s11;s11;s11;s10;s12;s12;s12;s4;s13;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 7.092614 0.000000 7.494313 2.341052 0.000000 5.193908 2.363338 2.361213 0.000000 7.383658 3.671387 1.446691 2.787545 0.000000 8.914923 2.775797 1.486657 3.727398 2.521031 0.000000 7.836720 4.664610 2.492110 3.672892 1.428002 3.289544 0.000000 6.549084 1.269716 1.408074 1.405458 2.515087 2.475784 3.540512 0.000000 7.244723 4.378344 2.474359 3.227318 1.420357 3.460691 2.472581 3.243263 0.000000 8.121752 5.963547 3.771562 4.654515 2.439414 4.561126 1.419326 4.772175 2.812657 0.000000 9.599264 3.475402 2.523621 4.538705 3.287566 1.542190 4.300175 3.338891 3.665977 5.344984 0.000000 8.388234 4.751337 2.948135 4.179624 2.569174 3.409976 1.516489 3.858653 3.870706 2.550792 4.746164 0.000000 7.558548 5.748980 3.772808 4.322284 2.459318 4.696053 2.862750 4.565662 1.410891 2.447119 4.866932 4.379167 0.000000 7.996633 6.423867 4.275465 4.932465 2.829111 5.142888 2.472213 5.194723 2.439776 1.412205 5.589995 3.858287 1.414322 0.000000 4.114198 2.983901 3.728104 1.417157 4.182683 4.998894 4.994452 2.533704 4.454664 5.875162 5.730817 5.410586 5.431647 6.072948 0.000000 2.782503 4.385827 4.751793 2.418724 4.834398 6.145767 5.466600 3.767104 4.896075 6.061908 6.871775 6.003454 5.561263 6.112593 1.424276 0.000000 4.638158 2.900959 4.453842 2.504391 5.235264 5.461190 6.117359 3.067855 5.575916 7.133036 6.108273 6.356008 6.679952 7.387075 1.422492 2.459818 0.000000 1.829642 5.356482 6.066624 3.706197 6.230597 7.407389 6.853455 4.961657 6.248621 7.420185 8.093022 7.318474 6.871824 7.436115 2.437498 1.402951 2.808592 0.000000 4.103345 4.261422 5.849054 3.769729 6.548043 6.869770 7.380346 4.473249 6.790937 8.308253 7.476533 7.612420 7.793712 8.501052 2.444814 2.815605 1.410303 2.410474 0.000000 2.798675 5.349470 6.566953 4.271838 7.003520 7.758602 7.729726 5.287912 7.110425 8.465104 8.395974 8.064612 7.908361 8.553977 2.856581 2.465947 2.470732 1.407199 1.414801 0.000000 9.050105 2.362582 2.095516 3.907819 3.385266 1.102987 4.061182 2.539210 4.403062 5.421885 2.179728 3.856961 5.687419 6.110179 5.003138 6.274531 5.207339 7.433157 6.584102 7.606949 0.000000 9.528249 3.743841 2.106664 4.421280 2.650327 1.105176 2.951142 3.314661 3.725612 4.150423 2.188888 2.854925 4.739812 4.909378 5.758553 6.801898 6.337027 8.112976 7.743405 8.562964 1.793024 0.000000 7.185057 4.112437 2.672375 3.203287 2.171251 3.557868 3.455218 3.149488 1.095761 3.908238 3.416892 4.738759 2.183689 3.439333 4.285875 4.826349 5.251837 6.092727 6.435040 6.827418 4.423488 4.085385 0.000000 9.649264 4.212820 2.799189 4.772478 3.062941 2.200113 4.075663 3.795983 3.102049 4.877811 1.105047 4.812563 4.124846 4.908828 6.023854 7.006797 6.591907 8.277793 7.944199 8.727901 3.106328 2.561719 2.876444 0.000000 9.221054 3.063173 2.807071 4.334847 3.742637 2.185082 4.947834 3.165026 3.939407 6.012680 1.103552 5.455212 5.232960 6.141327 5.341937 6.536318 5.544528 7.653097 6.850350 7.828747 2.504798 3.102242 3.408141 1.796549 0.000000 10.658981 4.227842 3.470622 5.555866 4.238656 2.184478 5.074119 4.280472 4.679674 6.103348 1.105703 5.329881 5.793811 6.421106 6.724655 7.913907 6.995478 9.115405 8.354462 9.349494 2.532947 2.516580 4.472967 1.788969 1.789132 0.000000 8.684870 6.802122 4.657703 5.507472 3.432636 5.345825 2.171401 5.643948 3.909326 1.096687 6.229372 2.740911 3.438455 2.174148 6.671433 6.780601 7.929202 8.095598 9.067649 9.172070 6.135052 4.782064 5.004921 5.800694 6.966329 6.898540 0.000000 9.449277 5.151220 3.327390 4.994923 3.100729 3.298920 2.177661 4.413347 4.374314 3.090593 4.557981 1.107696 4.891537 4.366903 6.279667 6.990251 7.120622 8.312699 8.428369 8.988654 3.736795 2.447934 5.196674 4.649802 5.417508 4.930457 3.184555 0.000000 7.942965 3.942663 2.601511 3.601832 2.732942 3.119207 2.176495 3.199227 4.127721 3.420896 4.605019 1.103291 4.896133 4.610913 4.737339 5.473948 5.530164 6.727377 6.780244 7.332517 3.287180 2.821945 4.823194 4.896640 5.163765 5.209545 3.732889 1.777744 0.000000 8.464449 5.642679 3.960670 4.820951 3.437049 4.509288 2.172767 4.729269 4.612702 2.701203 5.845433 1.103490 4.878779 4.092471 5.920116 6.316273 6.925241 7.571654 8.084083 8.399440 4.900863 3.930396 5.559572 5.867932 6.545943 6.419603 2.479795 1.779770 1.793753 0.000000 5.134493 3.237427 2.461534 1.023379 2.307849 3.944444 3.042910 2.072737 2.625586 3.817733 4.762117 3.786565 3.508724 4.020930 2.080342 2.530501 3.387688 3.929154 4.525145 4.774401 4.349881 4.453016 2.856969 4.785641 4.725895 5.811902 4.673867 4.692485 3.448201 4.327222 0.000000 7.735412 6.455853 4.649859 4.999144 3.450831 5.537125 3.957916 5.323514 2.177076 3.442585 5.475123 5.474337 1.095171 2.184084 5.964029 5.971491 7.189651 7.186828 8.213238 8.242276 6.535874 5.660621 2.519008 4.634095 5.726462 6.391981 4.346420 5.966372 5.971692 5.953554 4.219946 0.000000 8.479578 7.505450 5.370960 5.919780 3.924585 6.207255 3.458883 6.268026 3.435018 2.176698 6.594750 4.726953 2.180848 1.095506 6.978046 6.861979 8.330424 8.123011 9.378780 9.317868 7.186497 5.916166 4.350326 5.842157 7.158055 7.386880 2.500381 5.194011 5.554262 4.784488 4.966485 2.519516 0.000000 2.894692 4.909025 4.745890 2.641377 4.498779 6.215295 4.978131 4.044597 4.448967 5.351526 6.956399 5.656995 4.873747 5.311901 2.196631 1.095495 3.458800 2.170378 3.910973 3.450102 6.507702 6.744375 4.547345 6.941505 6.753687 8.026814 6.027511 6.690560 5.311130 5.870204 2.302691 5.262885 5.967159 0.000000 5.728838 2.179008 4.171189 2.750456 5.206026 4.923473 6.149214 2.773334 5.668521 7.302885 5.523788 6.275491 6.907855 7.639705 2.173665 3.443709 1.090796 3.899335 2.188130 3.462641 4.510912 5.857234 5.294261 6.152212 4.910100 6.309720 8.117260 6.901992 5.385405 6.957032 3.756271 7.471037 8.647603 4.356584 0.000000 4.967014 4.691476 6.557706 4.662502 7.398236 7.424353 8.264420 5.152089 7.681465 9.265718 7.970944 8.410338 8.753021 9.493110 3.434108 3.911076 2.165267 3.405044 1.095473 2.168822 7.011339 8.339437 7.261680 8.533807 7.268237 8.765996 10.029441 9.160867 7.514111 8.917311 5.498021 9.170921 10.398892 5.006441 2.512524 0.000000 2.936438 6.364999 7.657237 5.364478 8.088596 8.832355 8.795178 6.366909 8.161077 9.493994 9.447203 9.111606 8.913721 9.555809 3.949556 3.453605 3.464614 2.182000 2.194958 1.092999 8.647937 9.645131 7.856483 9.786527 8.841970 10.388506 10.175603 10.046381 8.370369 9.403237 5.844651 9.196864 10.278720 4.346397 4.372987 2.518852 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4527699 0.1697067 0.1376223</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 233 233 233 233 233 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="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= 12561 NPrTT= 63305 LenC2= 10977 LenP2D= 34924.</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= 242 RedAO= T EigKep= 6.80D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 232 232 232 232 232 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">-1263.12722184077</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.08744558604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039776254729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.40406917006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.316623584027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.37022427770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033844892364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.51713740194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146913124241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55515667823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038019276285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55592691439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000770236166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55638389507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000456980680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55639441095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010515878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55651834711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123936156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55652201251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003665403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55652068329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001329215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55652297603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002292731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55652300928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55652301276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55652301294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55652301295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.55652301297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1263.55652301</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">1.258960709464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.138558032475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.028199607111e+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=      197220 IEndB=      197220 NGot=   402653184 MDV=   402531411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531411 LenY=   402472406</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">-1.71147164e+00 -4.98475935e-01 -7.23150563e-02</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 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020453768 -0.039591090 0.001123160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021817614 0.062162914 0.003254089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000438617 -0.003387769 0.010198769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003446983 0.004435337 -0.001757437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008496109 0.008992354 -0.006834064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005087559 0.002869281 -0.015351899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000383263 -0.001846927 -0.001691827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023607293 -0.059148456 -0.008023316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003586406 0.004994346 0.005026775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003340494 -0.003139272 -0.004251589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000779305 0.002509170 0.007075066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004326799 0.006876252 -0.012201580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353477 -0.005581638 0.010801758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005236553 -0.010431916 0.003604895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017720619 -0.003755368 -0.000308476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002977158 0.005421736 -0.000213344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006226401 0.017874206 -0.000248714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009946337 0.017127788 -0.000778361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006972913 0.003803543 0.000629982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008232241 0.005269201 0.000865139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313450 -0.006993474 0.004090241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003768105 0.000463196 0.002144776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002121084 0.002361341 0.001362933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003374004 -0.004763400 0.001454670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004001368 0.000864377 0.000005694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004031643 0.004499549 -0.001606126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001364824 -0.001981723 -0.003638630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003912526 0.002781197 -0.001746377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000792398 0.002052830 0.001971568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001917378 -0.004225045 -0.000975628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001604076 0.004009769 0.000745623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036301 -0.001457648 0.004047396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001621332 -0.003711868 0.000959448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057067 -0.004180636 -0.000225617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001085123 -0.005904192 0.000009636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001283961 0.002140293 0.000135411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004155207 -0.001408254 0.000345957</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062162914</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011008847</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56981268355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56984183261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029149066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56990379948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061966864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56990668003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002880548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56990559769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001082334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56990710945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001511756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56990715783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56990716005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56990716014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56990716016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1263.56990716</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.258175430329e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.113251462668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.015928525386e+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=      197220 IEndB=      197220 NGot=   402653184 MDV=   402531411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402531411 LenY=   402472406</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">
                  <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="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.258175430329D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4412.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T22:52:13.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.033599 -0.254472 -0.277896 -0.513582 0.139667 -0.348895 0.345403 0.220669 -0.323274 -0.372068 -0.691207 -0.828658 -0.248326 -0.238167 0.513792 -0.462636 -0.343976 -0.084344 -0.202045 -0.260852 0.249815 0.217559 0.268062 0.230792 0.249142 0.223261 0.243730 0.238751 0.254565 0.230135 0.331192 0.238308 0.234877 0.254190 0.312882 0.232036 0.255169</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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                           <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="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|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="242">0.74383 1.22403 0.97454 1.01046 1.08637 0.93058 1.79977 1.78544 1.80240 0.22759 0.22869 0.22797 0.88488 0.70247 0.91202 0.91043 0.64178 0.98468 1.13249 0.85922 0.96880 0.86042 1.26660 1.04529 1.07743 0.41891 0.25115 0.41391 1.15912 0.83108 0.80428 0.77280 0.93710 0.94469 1.21321 0.10762 0.06694 0.44932 1.15907 0.83117 0.81627 0.75679 0.96528 0.98372 1.18775 0.15438 0.16039 0.48089 1.17437 0.81392 0.75187 0.42822 0.83361 0.81019 0.92944 0.20381 -0.05530 -0.03772 1.17434 0.81422 0.73521 0.63267 0.87605 0.83847 0.91230 0.12447 0.11825 0.11524 1.17443 0.81387 0.75769 0.40768 0.78592 0.88601 0.89528 0.12373 -0.07059 -0.11756 1.17446 0.81435 0.78729 0.15809 0.85090 0.85761 0.78899 0.10721 0.07109 0.16745 1.17440 0.81399 0.75501 0.52792 0.79476 0.90226 0.91304 0.22752 0.09189 0.13107 1.17440 0.81405 0.75260 0.55611 0.79429 0.89129 0.92555 0.22679 0.10051 0.12976 1.17425 0.81436 0.72594 0.68448 0.92309 0.91442 0.87185 0.22365 0.19961 0.14099 1.17418 0.81432 0.72144 0.73858 0.93330 0.93153 0.87219 0.23700 0.23394 0.15950 1.17441 0.81415 0.75447 0.53688 0.78817 0.88669 0.93228 0.18254 0.04413 0.12122 1.17442 0.81415 0.75625 0.53725 0.78584 0.90947 0.90649 0.20990 0.15300 -0.01222 1.17441 0.81411 0.76821 0.30099 0.81493 0.95073 0.79971 -0.10805 -0.22036 0.19823 1.17429 0.81408 0.74304 0.55306 0.90788 0.91773 0.81855 0.10212 0.16067 0.25462 1.17434 0.81411 0.75090 0.55036 0.91228 0.94434 0.77420 0.01695 0.17648 0.23745 1.17452 0.81396 0.75271 0.62813 0.92154 0.77962 0.82705 -0.05268 -0.05252 0.24726 1.17442 0.81411 0.75648 0.53168 0.92665 0.92595 0.74853 0.01017 0.05933 0.24642 1.17436 0.81414 0.75074 0.52519 0.94057 0.89223 0.79148 0.16058 -0.02265 0.24071 0.50911 0.23362 0.51702 0.26655 0.51263 0.22304 0.51086 0.26841 0.50884 0.24699 0.50889 0.27315 0.51537 0.24663 0.50692 0.25571 0.50706 0.24200 0.50977 0.26023 0.49183 0.17409 0.51469 0.24869 0.51511 0.25187 0.51148 0.23878 0.50447 0.18296 0.51491 0.25558 0.51154 0.23340</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 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.077916 -0.294216 -0.286165 -0.495706 0.147591 -0.341216 0.343545 0.222570 -0.331851 -0.365336 -0.672635 -0.815949 -0.234950 -0.234545 0.507092 -0.446040 -0.351396 -0.039581 -0.193752 -0.267350 0.257269 0.216434 0.264329 0.220728 0.244173 0.217952 0.237999 0.237377 0.250947 0.229990 0.334078 0.236620 0.233026 0.249749 0.312577 0.229507 0.255054</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.83863508e+00 -5.61184763e-01 -1.21885975e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.6733 -1.4264 -0.3098</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8960</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.3344 -127.8379 -121.6531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7976 2.6038 0.3867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2741 -4.2295 1.9554 9.7976 2.6038 0.3867</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-88.6560 19.4248 -7.1241 -74.0077 62.7177 -17.4449 -58.1745 5.3566 0.9049 4.0897</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7047.3986 -2536.2912 -728.6044 556.2644 -93.5804 395.5268 34.3543 -156.0655 35.3293 -1550.2907 -1342.6114 -535.7974 23.1642 -60.3472 124.7575</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">-1263.5699072</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.08E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.065E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6907475,-3.1445043,1.4537568,7.2843126,1.935872,0.2874788</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17Cl1N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8386351 -0.5611848 -0.121886</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="4.77984766"
                        y3="-2.77597239"
                        z3="0.35927445">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003588 -0.000011662 -0.000002356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000037252 0.000052600 0.000015301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021260 -0.000023660 -0.000051952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000035893 0.000056894 0.000019676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007747 0.000025481 0.000049970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008369 0.000017082 0.000004641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026351 -0.000023952 0.000011019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000038901 -0.000092040 -0.000005212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000025881 0.000003733 -0.000025581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028611 0.000022441 -0.000017376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004309 -0.000022847 0.000006601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005567 -0.000009213 -0.000022978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011051 -0.000009068 -0.000018201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000518 -0.000004498 0.000019872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000387 0.000012883 -0.000014636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023677 -0.000058770 -0.000002565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014144 -0.000015189 0.000016134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000046109 0.000051950 -0.000006689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009108 -0.000004215 -0.000003192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000027934 -0.000018956 0.000000834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008442 -0.000002204 0.000011980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003525 0.000000714 0.000005310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007860 -0.000005132 0.000006973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007077 0.000012866 -0.000002123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005145 0.000001299 -0.000000418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005341 0.000005050 -0.000003282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004899 0.000003211 0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013911 0.000018794 -0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007384 -0.000001167 0.000006502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000018561 0.000007627 0.000014180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000010236 -0.000011490 0.000007414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006105 0.000003482 -0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000786 0.000006452 -0.000003569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000039 0.000011878 -0.000006417</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002453 -0.000000296 0.000000012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000010819 -0.000004829 -0.000003057</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.25756362"
                        y3="2.65806453"
                        z3="-0.21112687"/>
                  <atom elementType="N"
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                        x3="-1.55955244"
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                        z3="-0.19777631"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.638191"
                        y3="0.33086941"
                        z3="-0.05411476"/>
                  <atom elementType="C"
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                        x3="-2.10850428"
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                        x3="-2.96653919"
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                        z3="1.07240071"/>
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                        id="a35"
                        x3="2.41998217"
                        y3="2.42603931"
                        z3="-0.07626703"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.91522374"
                        y3="2.18176281"
                        z3="0.08767737"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.97534515"
                        y3="-0.09511328"
                        z3="0.27897319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.63699999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17ClN2O/c1-3-19(15-10-5-4-7-12(15)2)16(20)18-14-9-6-8-13(17)11-14/h4-11,18H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,14,13,19,10,20,17,9,16,7,18,15,5,8,1,4,3,2/CRV: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/rA:37ClO1NNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s2s3s4;s5;s7;s6;s7;s9;s10s13;s4;s15;s15;s1s16;s17;s18s19;s6;s6;s9;s11;s11;s11;s10;s12;s12;s12;s4;s13;s14;s16;s17;s19;s20;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294987</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-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(C16H17ClN2O)]</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="4.77985"
                        y3="-2.77597"
                        z3="0.35927"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.25756"
                        y3="2.65807"
                        z3="-0.21113"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.55955"
                        y3="1.18211"
                        z3="-0.19778"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.63819"
                        y3="0.33087"
                        z3="-0.05412"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1085"
                        y3="-0.14083"
                        z3="0.0057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.49737"
                        y3="2.33088"
                        z3="-0.30261"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67918"
                        y3="-0.85802"
                        z3="-1.08936"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18179"
                        y3="1.46845"
                        z3="-0.14817"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.09744"
                        y3="-0.70545"
                        z3="1.30896"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2293"
                        y3="-2.14025"
                        z3="-0.82909"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.96654"
                        y3="2.84816"
                        z3="1.0724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.70345"
                        y3="-0.27701"
                        z3="-2.48993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.64363"
                        y3="-1.98531"
                        z3="1.54185"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21574"
                        y3="-2.70326"
                        z3="0.46596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.05226"
                        y3="0.28625"
                        z3="0.02809"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6465"
                        y3="-1.0037"
                        z3="0.13523"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.88187"
                        y3="1.44163"
                        z3="0.00994"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.04292"
                        y3="-1.10689"
                        z3="0.22262"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.28085"
                        y3="1.28877"
                        z3="0.10175"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.89028"
                        y3="0.01651"
                        z3="0.20953"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.96848"
                        y3="3.13298"
                        z3="-0.84436"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.36256"
                        y3="2.00726"
                        z3="-0.90934"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.65989"
                        y3="-0.12661"
                        z3="2.13005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47346"
                        y3="2.05377"
                        z3="1.64956"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.10581"
                        y3="3.21871"
                        z3="1.6552"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.67893"
                        y3="3.68349"
                        z3="0.94089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6665"
                        y3="-2.70558"
                        z3="-1.66095"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.62227"
                        y3="0.31745"
                        z3="-2.66133"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.84627"
                        y3="0.39619"
                        z3="-2.6611"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.68476"
                        y3="-1.07564"
                        z3="-3.2512"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.15833"
                        y3="-0.57266"
                        z3="-0.02804"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.63001"
                        y3="-2.41308"
                        z3="2.54993"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.64508"
                        y3="-3.69695"
                        z3="0.6344"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.02663"
                        y3="-1.90682"
                        z3="0.15047"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.41998"
                        y3="2.42604"
                        z3="-0.07627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.91522"
                        y3="2.18176"
                        z3="0.08768"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.97535"
                        y3="-0.09511"
                        z3="0.27897"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C16H17ClN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.63699999999983</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/C16H17ClN2O/c1-3-19(15-10-5-4-7-12(15)2)16(20)18-14-9-6-8-13(17)11-14/h4-11,18H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,14,13,19,10,20,17,9,16,7,18,15,5,8,1,4,3,2/CRV: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/rA:37ClO1NNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s2s3s4;s5;s7;s6;s7;s9;s10s13;s4;s15;s15;s1s16;s17;s18s19;s6;s6;s9;s11;s11;s11;s10;s12;s12;s12;s4;s13;s14;s16;s17;s19;s20;/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-7858.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=000294987-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294987</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 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">34.9688527 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 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 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">0.000162 0.000051 0.112759 0.027009</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">-6.240228e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1575.5775853694</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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="4.779848"
                                 y3="-2.775972"
                                 z3="0.359274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.257564"
                                 y3="2.658065"
                                 z3="-0.211127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.559552"
                                 y3="1.182111"
                                 z3="-0.197776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.638191"
                                 y3="0.330869"
                                 z3="-0.054115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.108504"
                                 y3="-0.140826"
                                 z3="0.005698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.497365"
                                 y3="2.330879"
                                 z3="-0.302609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.67918"
                                 y3="-0.858017"
                                 z3="-1.089362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.181793"
                                 y3="1.46845"
                                 z3="-0.148172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.097436"
                                 y3="-0.705447"
                                 z3="1.308961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.229303"
                                 y3="-2.140245"
                                 z3="-0.829091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.966539"
                                 y3="2.848155"
                                 z3="1.072401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.703448"
                                 y3="-0.277012"
                                 z3="-2.489928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.643629"
                                 y3="-1.985309"
                                 z3="1.541852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.215743"
                                 y3="-2.703257"
                                 z3="0.46596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.052258"
                                 y3="0.286248"
                                 z3="0.028094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.646501"
                                 y3="-1.003697"
                                 z3="0.135225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.881868"
                                 y3="1.441628"
                                 z3="0.009943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.04292"
                                 y3="-1.106885"
                                 z3="0.222615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.280853"
                                 y3="1.28877"
                                 z3="0.101751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.890281"
                                 y3="0.016511"
                                 z3="0.209532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.968479"
                                 y3="3.132983"
                                 z3="-0.844357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.362561"
                                 y3="2.007262"
                                 z3="-0.90934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.659891"
                                 y3="-0.126605"
                                 z3="2.130051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.47346"
                                 y3="2.053767"
                                 z3="1.649555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.105807"
                                 y3="3.218706"
                                 z3="1.655204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.678934"
                                 y3="3.683487"
                                 z3="0.940891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.666495"
                                 y3="-2.705577"
                                 z3="-1.660948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.622269"
                                 y3="0.317447"
                                 z3="-2.661327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.84627"
                                 y3="0.396186"
                                 z3="-2.661102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.684755"
                                 y3="-1.075644"
                                 z3="-3.251195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.158332"
                                 y3="-0.572658"
                                 z3="-0.028043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.630006"
                                 y3="-2.413083"
                                 z3="2.549931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.645076"
                                 y3="-3.696955"
                                 z3="0.634398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.026628"
                                 y3="-1.906822"
                                 z3="0.150468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.419982"
                                 y3="2.426039"
                                 z3="-0.076267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.915224"
                                 y3="2.181763"
                                 z3="0.087677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.975345"
                                 y3="-0.095113"
                                 z3="0.278973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H17ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.63699999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17ClN2O/c1-3-19(15-10-5-4-7-12(15)2)16(20)18-14-9-6-8-13(17)11-14/h4-11,18H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,14,13,19,10,20,17,9,16,7,18,15,5,8,1,4,3,2/CRV: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/rA:37ClO1NNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s2s3s4;s5;s7;s6;s7;s9;s10s13;s4;s15;s15;s1s16;s17;s18s19;s6;s6;s9;s11;s11;s11;s10;s12;s12;s12;s4;s13;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 7.092614 0.000000 7.494312 2.341053 0.000000 5.193907 2.363339 2.361213 0.000000 7.383658 3.671387 1.446690 2.787545 0.000000 8.914923 2.775798 1.486658 3.727399 2.521030 0.000000 7.836721 4.664611 2.492110 3.672892 1.428002 3.289543 0.000000 6.549084 1.269717 1.408073 1.405458 2.515087 2.475784 3.540513 0.000000 7.244723 4.378345 2.474359 3.227318 1.420357 3.460690 2.472581 3.243263 0.000000 8.121752 5.963548 3.771562 4.654514 2.439414 4.561126 1.419326 4.772174 2.812656 0.000000 9.599264 3.475402 2.523621 4.538705 3.287565 1.542190 4.300175 3.338891 3.665977 5.344984 0.000000 8.388234 4.751337 2.948135 4.179624 2.569174 3.409975 1.516490 3.858653 3.870706 2.550792 4.746164 0.000000 7.558548 5.748981 3.772808 4.322283 2.459318 4.696052 2.862750 4.565662 1.410890 2.447119 4.866932 4.379167 0.000000 7.996633 6.423868 4.275465 4.932464 2.829112 5.142887 2.472213 5.194723 2.439776 1.412205 5.589995 3.858288 1.414322 0.000000 4.114197 2.983902 3.728104 1.417157 4.182683 4.998895 4.994453 2.533704 4.454665 5.875161 5.730817 5.410586 5.431647 6.072948 0.000000 2.782504 4.385827 4.751792 2.418724 4.834397 6.145767 5.466600 3.767104 4.896075 6.061907 6.871774 6.003453 5.561262 6.112593 1.424275 0.000000 4.638158 2.900959 4.453842 2.504391 5.235264 5.461191 6.117360 3.067856 5.575917 7.133036 6.108273 6.356008 6.679952 7.387075 1.422493 2.459819 0.000000 1.829642 5.356482 6.066624 3.706197 6.230597 7.407389 6.853455 4.961656 6.248622 7.420185 8.093021 7.318474 6.871823 7.436115 2.437497 1.402951 2.808592 0.000000 4.103345 4.261422 5.849053 3.769729 6.548042 6.869770 7.380346 4.473249 6.790937 8.308252 7.476532 7.612420 7.793711 8.501052 2.444813 2.815605 1.410303 2.410474 0.000000 2.798675 5.349470 6.566953 4.271838 7.003520 7.758602 7.729726 5.287912 7.110426 8.465104 8.395974 8.064612 7.908360 8.553977 2.856581 2.465947 2.470732 1.407199 1.414801 0.000000 9.050105 2.362582 2.095517 3.907820 3.385266 1.102988 4.061183 2.539211 4.403062 5.421886 2.179728 3.856961 5.687419 6.110180 5.003139 6.274531 5.207339 7.433157 6.584101 7.606949 0.000000 9.528249 3.743842 2.106665 4.421280 2.650327 1.105176 2.951142 3.314661 3.725613 4.150423 2.188888 2.854925 4.739813 4.909378 5.758553 6.801898 6.337027 8.112976 7.743405 8.562965 1.793024 0.000000 7.185056 4.112437 2.672374 3.203287 2.171251 3.557868 3.455218 3.149488 1.095761 3.908238 3.416892 4.738759 2.183689 3.439333 4.285875 4.826348 5.251837 6.092726 6.435039 6.827417 4.423488 4.085385 0.000000 9.649264 4.212820 2.799189 4.772478 3.062941 2.200113 4.075664 3.795983 3.102049 4.877811 1.105047 4.812564 4.124846 4.908828 6.023854 7.006797 6.591907 8.277792 7.944198 8.727900 3.106328 2.561719 2.876444 0.000000 9.221054 3.063174 2.807071 4.334847 3.742637 2.185083 4.947835 3.165026 3.939407 6.012680 1.103552 5.455212 5.232960 6.141328 5.341938 6.536318 5.544528 7.653097 6.850350 7.828746 2.504798 3.102243 3.408141 1.796549 0.000000 10.658981 4.227843 3.470623 5.555867 4.238656 2.184478 5.074120 4.280472 4.679674 6.103348 1.105704 5.329882 5.793812 6.421106 6.724656 7.913907 6.995478 9.115405 8.354462 9.349494 2.532947 2.516580 4.472967 1.788969 1.789132 0.000000 8.684870 6.802123 4.657703 5.507471 3.432636 5.345824 2.171400 5.643947 3.909325 1.096687 6.229372 2.740911 3.438454 2.174148 6.671433 6.780601 7.929202 8.095598 9.067649 9.172070 6.135052 4.782065 5.004921 5.800694 6.966329 6.898540 0.000000 9.449277 5.151221 3.327391 4.994923 3.100729 3.298919 2.177661 4.413347 4.374313 3.090592 4.557981 1.107696 4.891537 4.366903 6.279667 6.990250 7.120622 8.312699 8.428369 8.988654 3.736796 2.447934 5.196673 4.649802 5.417509 4.930457 3.184555 0.000000 7.942965 3.942663 2.601511 3.601832 2.732942 3.119207 2.176495 3.199227 4.127721 3.420896 4.605019 1.103291 4.896133 4.610913 4.737339 5.473948 5.530164 6.727377 6.780243 7.332517 3.287180 2.821945 4.823193 4.896640 5.163766 5.209545 3.732889 1.777744 0.000000 8.464449 5.642680 3.960670 4.820951 3.437048 4.509287 2.172767 4.729269 4.612701 2.701203 5.845433 1.103490 4.878779 4.092470 5.920116 6.316273 6.925242 7.571654 8.084083 8.399441 4.900863 3.930396 5.559571 5.867931 6.545943 6.419603 2.479794 1.779769 1.793753 0.000000 5.134493 3.237428 2.461534 1.023379 2.307848 3.944444 3.042910 2.072737 2.625586 3.817732 4.762117 3.786564 3.508723 4.020929 2.080343 2.530501 3.387689 3.929154 4.525145 4.774401 4.349881 4.453017 2.856968 4.785641 4.725895 5.811903 4.673866 4.692485 3.448201 4.327222 0.000000 7.735412 6.455853 4.649859 4.999144 3.450831 5.537125 3.957916 5.323514 2.177076 3.442584 5.475123 5.474338 1.095171 2.184084 5.964029 5.971491 7.189652 7.186828 8.213238 8.242276 6.535875 5.660622 2.519009 4.634095 5.726462 6.391981 4.346420 5.966372 5.971691 5.953554 4.219946 0.000000 8.479578 7.505451 5.370960 5.919780 3.924585 6.207254 3.458883 6.268026 3.435017 2.176698 6.594750 4.726953 2.180849 1.095506 6.978046 6.861979 8.330425 8.123011 9.378780 9.317868 7.186498 5.916167 4.350326 5.842157 7.158056 7.386881 2.500380 5.194011 5.554262 4.784488 4.966485 2.519516 0.000000 2.894692 4.909026 4.745890 2.641377 4.498779 6.215296 4.978132 4.044598 4.448967 5.351526 6.956399 5.656995 4.873747 5.311902 2.196631 1.095495 3.458800 2.170377 3.910973 3.450102 6.507702 6.744376 4.547345 6.941505 6.753687 8.026815 6.027511 6.690561 5.311131 5.870204 2.302692 5.262885 5.967159 0.000000 5.728838 2.179008 4.171188 2.750456 5.206025 4.923473 6.149214 2.773334 5.668521 7.302884 5.523788 6.275490 6.907855 7.639704 2.173665 3.443709 1.090796 3.899335 2.188130 3.462641 4.510911 5.857234 5.294260 6.152212 4.910100 6.309720 8.117259 6.901992 5.385404 6.957032 3.756271 7.471037 8.647602 4.356584 0.000000 4.967014 4.691476 6.557706 4.662502 7.398236 7.424354 8.264421 5.152089 7.681466 9.265718 7.970944 8.410338 8.753021 9.493110 3.434109 3.911077 2.165266 3.405045 1.095473 2.168822 7.011339 8.339438 7.261680 8.533807 7.268237 8.765997 10.029441 9.160867 7.514112 8.917312 5.498022 9.170921 10.398893 5.006442 2.512525 0.000000 2.936438 6.364999 7.657236 5.364478 8.088596 8.832355 8.795179 6.366909 8.161077 9.493994 9.447203 9.111605 8.913721 9.555809 3.949555 3.453605 3.464614 2.182000 2.194959 1.092999 8.647937 9.645131 7.856482 9.786526 8.841970 10.388506 10.175603 10.046381 8.370369 9.403237 5.844651 9.196864 10.278720 4.346397 4.372986 2.518852 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17ClN2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.889438"
                                 y3="1.983159"
                                 z3="-0.048249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.398664"
                                 y3="-2.739502"
                                 z3="0.145695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.978582"
                                 y3="-1.012965"
                                 z3="0.086895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.324073"
                                 y3="-0.490515"
                                 z3="0.074413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.317912"
                                 y3="0.380251"
                                 z3="-0.104724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.077688"
                                 y3="-2.01368"
                                 z3="0.113051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.834489"
                                 y3="1.149788"
                                 z3="0.981623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.656431"
                                 y3="-1.497225"
                                 z3="0.095838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.156929"
                                 y3="0.964924"
                                 z3="-1.389114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.177938"
                                 y3="2.504133"
                                 z3="0.732068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.544806"
                                 y3="-2.426945"
                                 z3="-1.297398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.015968"
                                 y3="0.548764"
                                 z3="2.36205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.498266"
                                 y3="2.315766"
                                 z3="-1.61121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.015155"
                                 y3="3.086673"
                                 z3="-0.544048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.731934"
                                 y3="-0.652103"
                                 z3="0.062096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.51225"
                                 y3="0.538688"
                                 z3="0.021076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.382582"
                                 y3="-1.916823"
                                 z3="0.087105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.911464"
                                 y3="0.43772"
                                 z3="0.00442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.791786"
                                 y3="-1.968952"
                                 z3="0.067593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.584566"
                                 y3="-0.797865"
                                 z3="0.02615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.700056"
                                 y3="-2.896122"
                                 z3="0.65644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.917044"
                                 y3="-1.579693"
                                 z3="0.686244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.76604"
                                 y3="0.345871"
                                 z3="-2.204388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.900014"
                                 y3="-1.554598"
                                 z3="-1.875296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.717934"
                                 y3="-2.907205"
                                 z3="-1.84827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.377001"
                                 y3="-3.151335"
                                 z3="-1.224661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.571005"
                                 y3="3.109542"
                                 z3="1.55772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.019154"
                                 y3="0.092018"
                                 z3="2.471556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.275923"
                                 y3="-0.246427"
                                 z3="2.555066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.921011"
                                 y3="1.319518"
                                 z3="3.146022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.017245"
                                 y3="0.473989"
                                 z3="0.051176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.370048"
                                 y3="2.758406"
                                 z3="-2.604704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.286017"
                                 y3="4.135987"
                                 z3="-0.70438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.031977"
                                 y3="1.523106"
                                 z3="0.00186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.778564"
                                 y3="-2.824429"
                                 z3="0.12245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.287917"
                                 y3="-2.945452"
                                 z3="0.086637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.676455"
                                 y3="-0.845192"
                                 z3="0.012579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H17ClN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.63699999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17ClN2O/c1-3-19(15-10-5-4-7-12(15)2)16(20)18-14-9-6-8-13(17)11-14/h4-11,18H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,6,14,13,19,10,20,17,9,16,7,18,15,5,8,1,4,3,2/CRV: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/rA:37ClO1NNC3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s2s3s4;s5;s7;s6;s7;s9;s10s13;s4;s15;s15;s1s16;s17;s18s19;s6;s6;s9;s11;s11;s11;s10;s12;s12;s12;s4;s13;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4527699 0.1697067 0.1376223</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= 12561 NPrTT= 63305 LenC2= 10977 LenP2D= 34924.</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= 242 RedAO= T EigKep= 6.80D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 232 232 232 232 232 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">-1263.15831417780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.04871178123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.109602396567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.40480752243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356095741197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.40220092233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002606600096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.50105186372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098850941384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56817867052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067126806804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56878380535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000605134833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56963200495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000848199599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56967633723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044332274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56968122568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004888449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56983258123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151355558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56983273963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56983281860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56983303452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56983306639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56983306765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56983306774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1263.56983306773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1263.56983307</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">1.258176105712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.113253128463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.015929604314e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197620 IEndB=      197620 NGot=   939524096 MDV=   507043571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043571 LenY=   506984566</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523480 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=439468260.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.26D-14 1.00D-09 XBig12= 4.38D+02 1.07D+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= 1.26D-14 1.00D-09 XBig12= 1.10D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.00D-01 6.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.60D-04 2.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 8.37D-08 2.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 6.37D-12 2.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.39D-15 4.19D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 538 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 203.99 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">248.104 -6.067 225.214 -7.662 -6.081 138.642</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">390.274 -16.996 451.706 -26.813 -18.099 251.415</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">PT3250.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-16T23:05:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.69711 -18.73280 -14.04088 -14.03595 -10.03072 -9.96411 -9.96299 -9.96158 -9.93844 -9.93558 -9.92629 -9.92551 -9.92476 -9.92317 -9.91676 -9.91189 -9.90991 -9.90609 -9.89959 -9.88807 -9.17616 -7.00186 -6.98820 -6.98793 -0.96422 -0.87528 -0.85881 -0.80049 -0.79067 -0.75109 -0.71860 -0.70242 -0.69190 -0.67245 -0.66075 -0.63691 -0.59981 -0.57542 -0.56383 -0.55780 -0.54679 -0.50812 -0.50608 -0.48163 -0.45497 -0.44723 -0.44192 -0.42761 -0.41267 -0.40451 -0.39602 -0.39421 -0.39199 -0.38504 -0.38294 -0.37934 -0.36094 -0.36048 -0.35573 -0.34127 -0.33645 -0.33177 -0.33089 -0.32470 -0.32040 -0.31563 -0.30650 -0.29506 -0.26414 -0.26394 -0.25220 -0.23928 -0.21949 -0.21388 -0.21191 -0.19222</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.06249 -0.05747 -0.04333 -0.03915 -0.01194 0.01268 0.05824 0.06797 0.06919 0.08512 0.09643 0.10018 0.10192 0.11422 0.11707 0.12002 0.12436 0.12848 0.13222 0.14051 0.14854 0.15227 0.15549 0.16088 0.16772 0.16949 0.17796 0.18947 0.19181 0.19477 0.19835 0.20560 0.20659 0.21260 0.23260 0.24309 0.24507 0.25231 0.26015 0.26840 0.27146 0.27698 0.28298 0.28898 0.29146 0.30332 0.30694 0.31908 0.32452 0.32662 0.33200 0.33872 0.34176 0.34738 0.35423 0.35684 0.36176 0.36666 0.36930 0.37657 0.37981 0.38218 0.39128 0.39423 0.40706 0.40785 0.41052 0.42015 0.42131 0.42435 0.44188 0.45139 0.45320 0.46408 0.47014 0.48177 0.49580 0.49633 0.50682 0.50989 0.51354 0.54685 0.56003 0.58275 0.60101 0.60644 0.60918 0.61473 0.62078 0.63180 0.63549 0.66946 0.67630 0.68273 0.70082 0.70248 0.70998 0.72574 0.76242 0.77172 0.78756 0.79872 0.82423 0.82927 0.87798 0.89432 0.90232 0.90834 0.91108 0.92334 0.93658 0.95749 0.96500 0.97745 0.98367 1.01108 1.02528 1.03471 1.05159 1.06036 1.07172 1.08461 1.09211 1.10771 1.11874 1.12805 1.14387 1.14741 1.18029 1.18541 1.19706 1.25967 1.28487 1.30199 1.30677 1.32113 1.38181 1.44061 1.46720 1.48099 1.54854 1.73976 5.88042 5.91312 5.91570 8.81337 22.27273 22.30656 22.42146 22.51591 22.52799 22.54549 22.56023 22.56480 22.61519 22.63224 22.63988 22.65169 22.67553 22.68409 22.76717 22.77004 31.51529 31.56376 41.56899 217.71503</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 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.077901 -0.294420 -0.286203 -0.495828 0.147785 -0.341363 0.343506 0.223003 -0.332022 -0.365197 -0.672633 -0.815975 -0.234850 -0.234692 0.507401 -0.445867 -0.351840 -0.039561 -0.193807 -0.267408 0.257327 0.216453 0.264348 0.220736 0.244174 0.217953 0.237967 0.237392 0.250963 0.229996 0.334056 0.236579 0.233071 0.249739 0.312540 0.229506 0.255074</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl 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="20">-0.077901 -0.294420 -0.286203 -0.161772 0.147785 0.132417 0.343506 0.223003 -0.067674 -0.127230 0.010230 -0.097625 0.001729 -0.001622 0.507401 -0.196128 -0.039301 -0.039561 0.035699 -0.012334</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.74108906e+00 8.22041810e-01 4.89030984e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.48104230e+02 -6.06714517e+00 2.25213827e+02 -7.66191794e+00 -6.08065571e+00 1.38642279e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9777 -4.4666 -2.2837 -0.0014 -0.0011 0.0009 18.7800 24.2517 40.4196</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"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17ClN2O/c1-3-19(15-10-5-4-7-12(15)2)16(20)18-14-9-6-8-13(17)11-14/h4-11,18H,3H2,1-2H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
