<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.74008"
                        y3="-3.0581"
                        z3="1.33548"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.44036"
                        y3="0.31307"
                        z3="-0.18315"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.25029"
                        y3="1.0109"
                        z3="-1.65764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.36139"
                        y3="-1.91356"
                        z3="1.62995"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.84623"
                        y3="-1.30897"
                        z3="-0.49537"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.17452"
                        y3="-1.27306"
                        z3="-1.34946"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.82004"
                        y3="-0.56003"
                        z3="-1.33435"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.97275"
                        y3="-1.04885"
                        z3="-0.06347"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.43071"
                        y3="-0.89996"
                        z3="-0.23641"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.25287"
                        y3="0.78993"
                        z3="0.92579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.33387"
                        y3="0.79803"
                        z3="-0.55666"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.14973"
                        y3="0.03333"
                        z3="0.29447"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.94925"
                        y3="0.37979"
                        z3="-0.89393"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.27081"
                        y3="-1.61177"
                        z3="0.58516"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.64727"
                        y3="-1.24761"
                        z3="0.90921"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.37408"
                        y3="1.04536"
                        z3="2.14707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.86522"
                        y3="2.06541"
                        z3="0.35685"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.82717"
                        y3="1.98662"
                        z3="-1.1132"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.44864"
                        y3="0.45881"
                        z3="0.58282"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.12874"
                        y3="2.40962"
                        z3="-0.8202"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.93774"
                        y3="1.64757"
                        z3="0.02541"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.76772"
                        y3="-0.86514"
                        z3="-2.20146"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.06669"
                        y3="-2.35545"
                        z3="-1.55265"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.41525"
                        y3="-0.45654"
                        z3="-2.36981"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.94172"
                        y3="0.4831"
                        z3="-0.94361"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.84431"
                        y3="-1.72393"
                        z3="0.00199"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.35646"
                        y3="-1.14657"
                        z3="0.84626"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.19107"
                        y3="-2.16557"
                        z3="-0.06064"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.0320"
                        y3="0.02676"
                        z3="1.14397"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.89759"
                        y3="1.64106"
                        z3="2.90246"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0509"
                        y3="0.11617"
                        z3="2.62605"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.46753"
                        y3="1.59733"
                        z3="1.86482"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.54377"
                        y3="2.54115"
                        z3="1.07075"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.42367"
                        y3="1.85279"
                        z3="-0.56388"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.08699"
                        y3="2.79223"
                        z3="0.08853"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.1870"
                        y3="2.57628"
                        z3="-1.77624"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.07406"
                        y3="-0.14797"
                        z3="1.24672"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.50826"
                        y3="3.33462"
                        z3="-1.25462"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.95272"
                        y3="1.97505"
                        z3="0.25432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C16H18ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.6290999999998</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/C16H18ClNO3/c1-10(2)21-9-5-8-18-14-13(17)15(19)11-6-3-4-7-12(11)16(14)20/h3-4,6-7,10,18H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,21,20,6,19,18,7,8,10,12,11,14,9,15,13,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClOO1O1NCCCC3CC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s2;;s11;s3s9s11;s1s9;s4s12s14;s10;s10;s11;s12;s18;s19s20;s6;s6;s7;s7;s8;s8;s5;s10;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/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-16507.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=000236654.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 16 16 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="40">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 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 16 16 16 17 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 8 10 13 15 7 9 28 7 8 22 23 24 25 26 27 13 14 16 17 29 12 13 18 15 19 15 30 31 32 33 34 35 20 36 21 37 21 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7136 1.4449 1.4551 1.2125 1.2136 1.4876 1.3656 1.0206 1.5308 1.5301 1.1154 1.1066 1.1166 1.1205 1.1044 1.1032 1.5294 1.3738 1.5261 1.525 1.1122 1.4053 1.4852 1.4021 1.507 1.3969 1.4602 1.0952 1.0942 1.0983 1.0938 1.0976 1.0981 1.3996 1.0941 1.4011 1.0955 1.3965 1.0901 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 7 7 9 7 7 7 8 8 22 5 5 5 6 6 24 2 2 2 6 6 26 5 5 13 2 2 2 16 16 17 12 12 13 11 11 15 3 3 9 1 1 9 4 4 12 10 10 10 30 30 31 10 10 10 33 33 34 11 11 20 12 12 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">10 9 28 28 8 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 13 14 14 16 17 29 17 29 29 13 18 18 15 19 19 9 11 11 9 15 15 12 14 14 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 21 37 37 21 38 38 20 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">115.2441 124.6283 116.2047 119.1128 112.6472 107.924 111.7899 108.1162 110.3956 105.6219 110.5042 109.4112 110.0646 110.7814 109.9364 106.0489 103.7291 109.0064 109.4258 111.8358 112.8721 109.7465 119.0864 122.0063 118.9027 110.0711 102.3566 108.4084 112.9421 111.1765 111.4562 121.7053 119.8314 118.4629 121.0652 119.9418 118.993 120.724 122.2685 117.007 120.6476 113.9074 125.4449 120.8275 123.3403 115.8314 111.5756 112.2255 110.7184 107.5265 107.364 107.1875 111.6776 110.8079 111.1104 108.428 108.1342 106.4875 120.0202 119.4425 120.5373 120.0595 119.16 120.7805 120.0379 119.7873 120.1747 120.1091 119.7395 120.1514</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">10 10 10 8 8 8 9 9 9 28 28 28 7 7 28 28 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 5 5 14 14 5 5 13 13 2 2 2 17 17 17 29 29 29 2 2 2 16 16 16 29 29 29 13 13 18 18 12 12 18 18 12 12 13 13 11 11 19 19 11 11 15 15 1 1 9 9 11 11 36 36 12 12 37 37 18 18 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">8 8 8 10 10 10 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 26 27 16 17 29 6 24 25 6 24 25 13 14 13 14 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 3 11 3 11 1 15 1 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 19 15 19 3 9 3 9 20 36 20 36 4 14 4 14 21 37 21 37 4 12 4 12 21 38 21 38 20 39 20 39 19 39 19 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">179.5287 60.2459 -59.7796 73.5035 -166.1725 -48.2958 -177.0598 60.704 -55.4486 0.2286 -122.0075 121.8399 -3.1019 177.6857 179.6828 0.4704 77.0575 -161.514 -44.6294 -163.6634 -42.2349 74.6496 -47.9348 73.4937 -169.6218 74.2567 -168.4169 -44.0796 -44.9107 72.4158 -163.2469 -159.9934 -42.667 81.6703 -1.5601 178.6779 177.677 -2.0849 -0.3239 179.7713 -179.5377 0.5575 165.2259 -74.0163 45.7088 51.519 172.2767 -67.9982 -74.6349 46.1228 165.848 178.1925 57.1975 -60.9776 -63.4983 175.5067 57.3316 62.5058 -58.4892 -176.6643 -0.3002 179.751 179.9207 -0.0281 -177.7954 1.9626 1.9867 -178.2554 -0.0418 179.9093 -179.8281 0.123 179.0445 -1.2519 -1.0062 178.6974 0.0676 -179.9092 -179.8823 0.1409 0.9031 -178.7922 -179.1865 1.1183 0.0724 -179.9709 -179.8782 0.0786 -0.0372 179.983 179.9392 -0.0406 -0.0329 179.9468 -179.9895 -0.0098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69872 LenC2= 11632 LenP2D= 36178.</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= 254 RedAO= T EigKep= 1.43D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 13 out of a maximum of 216</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="111">0.00124 0.00167 0.00287 0.00375 0.00412 0.00737 0.00881 0.01037 0.01155 0.01186 0.01507 0.01631 0.01765 0.01818 0.01877 0.01953 0.02080 0.02090 0.02098 0.02106 0.02111 0.02119 0.03475 0.04305 0.04470 0.04510 0.04571 0.04843 0.04999 0.05417 0.05456 0.05527 0.05603 0.05697 0.05719 0.05929 0.07622 0.08445 0.08894 0.11112 0.12205 0.12483 0.13460 0.15454 0.15809 0.15948 0.15999 0.16000 0.16000 0.16001 0.16002 0.16014 0.16069 0.16125 0.17215 0.19941 0.21454 0.21948 0.22006 0.22235 0.22410 0.22609 0.23490 0.24493 0.24710 0.24987 0.25006 0.25068 0.25352 0.26791 0.28316 0.29379 0.29731 0.29959 0.30429 0.30995 0.31516 0.31673 0.31933 0.32077 0.32365 0.32987 0.33246 0.33345 0.33543 0.33721 0.33893 0.33915 0.34041 0.34187 0.34339 0.34378 0.34399 0.34574 0.34737 0.34816 0.37258 0.38543 0.40286 0.40535 0.41648 0.44195 0.44707 0.45358 0.45750 0.45911 0.47026 0.52766 0.59106 0.82859 0.98547</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.86457058D-09.</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">0.00185841 0.00000223 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 R39 R40 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 A64 A65 A66 A67 A68 A69 A70 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">3.45687 2.76642 2.80399 2.40058 2.41241 2.80009 2.58781 1.94064 2.91392 2.90450 2.08768 2.09692 2.08858 2.08213 2.10304 2.10289 2.85944 2.64925 2.91380 2.89745 2.10657 2.68705 2.81277 2.67873 2.84752 2.66911 2.74751 2.08935 2.08770 2.08763 2.08778 2.08486 2.08746 2.66360 2.06830 2.66839 2.06791 2.67798 2.06915 2.06981 2.00225 2.26902 2.02205 1.99130 1.98007 1.88383 1.92788 1.88969 1.90929 1.86928 1.90933 1.91923 1.92231 1.93061 1.91341 1.86870 1.86371 1.92357 1.93504 1.92201 1.93840 1.88164 2.09518 2.12114 2.06669 1.95040 1.83545 1.88704 1.96434 1.90946 1.91462 2.11408 2.09333 2.07576 2.11786 2.09001 2.07530 2.10366 2.12411 2.05534 2.05679 2.03176 2.19457 2.10799 2.15830 2.01685 1.92251 1.95762 1.92168 1.87745 1.89103 1.89174 1.93103 1.92836 1.92091 1.89892 1.89456 1.88916 2.09583 2.06683 2.12053 2.09651 2.06040 2.12628 2.09279 2.09505 2.09535 2.09790 2.09218 2.09311 3.05140 0.96396 -1.11799 1.24727 -2.89959 -0.85511 -2.95285 1.20677 -0.84862 0.14215 -1.98142 2.24638 -0.09846 3.06342 3.08907 -0.03224 1.19671 -2.96978 -0.91294 -2.99254 -0.87584 1.18100 -0.95425 1.16245 -3.06390 1.08140 -3.11333 -1.03025 -1.00919 1.07926 -3.12085 -3.04065 -0.95220 1.13088 -0.04226 3.11191 3.07968 -0.04934 -0.00030 -3.12874 -3.12193 0.03282 3.10032 -1.09229 1.01583 1.03958 3.13015 -1.04492 -1.09362 0.99695 3.10507 3.11294 1.00887 -1.07649 -1.04295 3.13617 1.05081 1.08733 -1.01673 -3.10209 -0.00242 3.13628 -3.13826 0.00045 -3.09370 0.03517 0.04220 -3.11212 -0.00235 3.13847 -3.13831 0.00250 3.13518 -0.01613 -0.00355 3.12833 0.00193 -3.13951 3.14070 -0.00074 0.00308 -3.12849 3.13168 0.00011 0.00187 -3.14058 -3.13892 0.00182 -0.00242 3.14039 3.13902 -0.00136 0.00051 3.14089 -3.14023 0.00015</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="206">-0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00006 0.00004 0.00001 -0.00004 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00007 0.00006 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00018 0.00021 0.00015 -0.00070 -0.00071 -0.00075 0.00012 0.00014 0.00013 0.00027 0.00030 0.00029 0.00014 0.00014 -0.00001 -0.00001 -0.00026 -0.00025 -0.00024 -0.00022 -0.00020 -0.00020 -0.00024 -0.00022 -0.00022 -0.00006 -0.00008 -0.00002 -0.00008 -0.00010 -0.00004 -0.00007 -0.00009 -0.00003 -0.00006 -0.00007 -0.00006 -0.00007 0.00007 0.00002 0.00007 0.00002 -0.00056 -0.00055 -0.00052 -0.00053 -0.00052 -0.00049 -0.00052 -0.00050 -0.00047 -0.00093 -0.00088 -0.00088 -0.00092 -0.00087 -0.00086 -0.00091 -0.00086 -0.00086 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00007 0.00005 0.00007 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="206">3.45687 2.76643 2.80396 2.40058 2.41240 2.80008 2.58776 1.94064 2.91392 2.90448 2.08767 2.09693 2.08859 2.08210 2.10306 2.10287 2.85948 2.64927 2.91378 2.89743 2.10659 2.68707 2.81278 2.67874 2.84758 2.66910 2.74752 2.08936 2.08772 2.08764 2.08779 2.08488 2.08748 2.66361 2.06830 2.66840 2.06791 2.67799 2.06916 2.06982 2.00227 2.26900 2.02206 1.99132 1.98017 1.88374 1.92789 1.88975 1.90922 1.86927 1.90938 1.91922 1.92226 1.93053 1.91345 1.86874 1.86374 1.92361 1.93499 1.92198 1.93839 1.88166 2.09521 2.12113 2.06667 1.95053 1.83542 1.88706 1.96433 1.90943 1.91455 2.11410 2.09332 2.07575 2.11785 2.09002 2.07531 2.10365 2.12414 2.05533 2.05676 2.03176 2.19460 2.10798 2.15832 2.01683 1.92249 1.95767 1.92172 1.87741 1.89101 1.89173 1.93102 1.92826 1.92100 1.89890 1.89458 1.88917 2.09583 2.06683 2.12052 2.09651 2.06040 2.12628 2.09279 2.09505 2.09535 2.09790 2.09219 2.09310 3.05081 0.96338 -1.11859 1.24578 -2.90103 -0.85666 -2.95261 1.20707 -0.84833 0.14253 -1.98097 2.24681 -0.09848 3.06341 3.08891 -0.03239 1.19639 -2.97012 -0.91325 -2.99279 -0.87612 1.18075 -0.95456 1.16211 -3.06420 1.08077 -3.11392 -1.03083 -1.00980 1.07869 -3.12141 -3.04125 -0.95276 1.13032 -0.04258 3.11166 3.07935 -0.04960 -0.00024 -3.12857 -3.12186 0.03299 3.09955 -1.09307 1.01509 1.03876 3.12932 -1.04571 -1.09431 0.99624 3.10440 3.11157 1.00759 -1.07777 -1.04418 3.13503 1.04967 1.08600 -1.01798 -3.10334 -0.00243 3.13627 -3.13824 0.00045 -3.09344 0.03535 0.04243 -3.11197 -0.00236 3.13845 -3.13830 0.00251 3.13509 -0.01622 -0.00363 3.12825 0.00193 -3.13950 3.14069 -0.00074 0.00318 -3.12838 3.13168 0.00012 0.00188 -3.14057 -3.13890 0.00183 -0.00242 3.14039 3.13900 -0.00137 0.00051 3.14088 -3.14023 0.00014</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">0.000018 0.000004 0.010587 0.001858</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.805424e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="40">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 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 16 16 16 17 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">14 8 10 13 15 7 9 28 7 8 22 23 24 25 26 27 13 14 16 17 29 12 13 18 15 19 15 30 31 32 33 34 35 20 36 21 37 21 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8293 1.4639 1.4838 1.2703 1.2766 1.4817 1.3694 1.0269 1.542 1.537 1.1048 1.1096 1.1052 1.1018 1.1129 1.1128 1.5131 1.4019 1.5419 1.5333 1.1147 1.4219 1.4885 1.4175 1.5068 1.4124 1.4539 1.1056 1.1048 1.1047 1.1048 1.1033 1.1046 1.4095 1.0945 1.412 1.0943 1.4171 1.0949 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 7 7 9 7 7 7 8 8 22 5 5 5 6 6 24 2 2 2 6 6 26 5 5 13 2 2 2 16 16 17 12 12 13 11 11 15 3 3 9 1 1 9 4 4 12 10 10 10 30 30 31 10 10 10 33 33 34 11 11 20 12 12 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">10 9 28 28 8 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 13 14 14 16 17 29 17 29 29 13 18 18 15 19 19 9 11 11 9 15 15 12 14 14 30 31 32 31 32 32 33 34 35 34 35 35 20 36 36 21 37 37 21 38 38 20 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">114.7208 130.0051 115.8549 114.093 113.4499 107.9353 110.4594 108.2714 109.3942 107.1017 109.3966 109.9638 110.1403 110.6156 109.6304 107.0688 106.7829 110.2125 110.8695 110.123 111.0621 107.8099 120.0451 121.5325 118.4126 111.7495 105.1637 108.1196 112.5483 109.404 109.6998 121.1278 119.9389 118.9325 121.3447 119.749 118.9062 120.5311 121.7025 117.7623 117.8453 116.4112 125.7395 120.779 123.6617 115.5567 110.1519 112.1631 110.1044 107.5698 108.3482 108.3887 110.6397 110.4871 110.0598 108.7998 108.5501 108.2408 120.0821 118.4207 121.4971 120.1211 118.052 121.8269 119.908 120.0373 120.0546 120.2006 119.8732 119.9262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">10 10 10 8 8 8 9 9 9 28 28 28 7 7 28 28 8 8 8 22 22 22 23 23 23 7 7 7 22 22 22 23 23 23 5 5 14 14 5 5 13 13 2 2 2 17 17 17 29 29 29 2 2 2 16 16 16 29 29 29 13 13 18 18 12 12 18 18 12 12 13 13 11 11 19 19 11 11 15 15 1 1 9 9 11 11 36 36 12 12 37 37 18 18 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">8 8 8 10 10 10 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 26 27 16 17 29 6 24 25 6 24 25 13 14 13 14 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 3 11 3 11 1 15 1 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 19 15 19 3 9 3 9 20 36 20 36 4 14 4 14 21 37 21 37 4 12 4 12 21 38 21 38 20 39 20 39 19 39 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">174.8321 55.2307 -64.0563 71.4632 -166.134 -48.9945 -169.1858 69.1428 -48.6223 8.1444 -113.527 128.7079 -5.6413 175.5211 176.9905 -1.847 68.5665 -170.1557 -52.3074 -171.46 -50.1822 67.6661 -54.6744 66.6034 -175.5483 61.9599 -178.3809 -59.0292 -57.8224 61.8368 -178.8115 -174.2165 -54.5573 64.7944 -2.421 178.2993 176.4524 -2.8272 -0.0174 -179.2636 -178.8734 1.8805 177.6355 -62.5834 58.2027 59.5633 179.3445 -59.8694 -62.6601 57.1211 177.9071 178.3581 57.8041 -61.6784 -59.7566 179.6893 60.2069 62.2996 -58.2545 -177.7369 -0.1387 179.6958 -179.809 0.0255 -177.2558 2.0149 2.4177 -178.3116 -0.1344 179.8209 -179.8119 0.1434 179.6326 -0.9241 -0.2033 179.24 0.1104 -179.8808 179.949 -0.0422 0.1762 -179.2492 179.4319 0.0065 0.107 -179.942 -179.8469 0.1042 -0.1384 179.9314 179.8525 -0.0778 0.0293 179.9595 -179.9217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="0.740079"
                                 y3="-3.058103"
                                 z3="1.335475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.440355"
                                 y3="0.313068"
                                 z3="-0.183151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.250294"
                                 y3="1.0109"
                                 z3="-1.657638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.361392"
                                 y3="-1.913559"
                                 z3="1.629948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.846234"
                                 y3="-1.308967"
                                 z3="-0.49537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.174524"
                                 y3="-1.27306"
                                 z3="-1.349458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.820039"
                                 y3="-0.560033"
                                 z3="-1.334354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.972746"
                                 y3="-1.048848"
                                 z3="-0.063473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.43071"
                                 y3="-0.899961"
                                 z3="-0.23641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.252867"
                                 y3="0.78993"
                                 z3="0.925791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.333869"
                                 y3="0.798025"
                                 z3="-0.556659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.149725"
                                 y3="0.033332"
                                 z3="0.29447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.949253"
                                 y3="0.379786"
                                 z3="-0.893934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.270805"
                                 y3="-1.611768"
                                 z3="0.585164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.647266"
                                 y3="-1.247614"
                                 z3="0.909213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.374075"
                                 y3="1.045356"
                                 z3="2.147067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.865222"
                                 y3="2.065412"
                                 z3="0.35685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.827173"
                                 y3="1.986621"
                                 z3="-1.1132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.448635"
                                 y3="0.458809"
                                 z3="0.582823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.12874"
                                 y3="2.409615"
                                 z3="-0.820203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.937742"
                                 y3="1.647573"
                                 z3="0.025407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.76772"
                                 y3="-0.865136"
                                 z3="-2.201456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.06669"
                                 y3="-2.355448"
                                 z3="-1.552649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.415247"
                                 y3="-0.456543"
                                 z3="-2.369806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.941716"
                                 y3="0.483099"
                                 z3="-0.943613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.844314"
                                 y3="-1.723933"
                                 z3="0.001985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.356459"
                                 y3="-1.146565"
                                 z3="0.846262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.191074"
                                 y3="-2.165566"
                                 z3="-0.060643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.032005"
                                 y3="0.026762"
                                 z3="1.143969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.897585"
                                 y3="1.641064"
                                 z3="2.902459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.050898"
                                 y3="0.116169"
                                 z3="2.626045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.467531"
                                 y3="1.597327"
                                 z3="1.86482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.543765"
                                 y3="2.541147"
                                 z3="1.070748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.423674"
                                 y3="1.852792"
                                 z3="-0.56388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.086985"
                                 y3="2.79223"
                                 z3="0.088527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.1870"
                                 y3="2.57628"
                                 z3="-1.776238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.074056"
                                 y3="-0.147966"
                                 z3="1.246718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.508261"
                                 y3="3.334621"
                                 z3="-1.254624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.952724"
                                 y3="1.975053"
                                 z3="0.254318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H18ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.6290999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18ClNO3/c1-10(2)21-9-5-8-18-14-13(17)15(19)11-6-3-4-7-12(11)16(14)20/h3-4,6-7,10,18H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,21,20,6,19,18,7,8,10,12,11,14,9,15,13,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClOO1O1NCCCC3CC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s2;;s11;s3s9s11;s1s9;s4s12s14;s10;s10;s11;s12;s18;s19s20;s6;s6;s7;s7;s8;s8;s5;s10;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4352180 0.1397335 0.1198549</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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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="254">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0701 1.6593 -0.8439</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5905</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.0896 -130.4908 -134.8630</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.2458 -11.2439 6.9187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.7249 -3.6764 -8.0485 20.2458 -11.2439 6.9187</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.0606 75.6287 -41.6766 -9.2814 73.0681 -1.5997 -16.5952 25.3611 -32.1852 1.2225</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8238.0175 -2120.3980 -1072.9101 343.9166 -54.5196 165.8884 206.8218 77.7499 238.6932 -1771.1953 -1686.2107 -548.5966 138.7554 -57.1873 42.5680</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>
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                                 id="a1"
                                 x3="0.314014"
                                 y3="-2.866912"
                                 z3="1.514395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-4.229065"
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                                 z3="-0.182174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.322156"
                                 y3="0.90814"
                                 z3="-2.054574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.015585"
                                 y3="-1.605906"
                                 z3="2.057388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.928093"
                                 y3="-1.262969"
                                 z3="-0.704449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.256803"
                                 y3="-1.428174"
                                 z3="-1.504868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.903138"
                                 y3="-0.709134"
                                 z3="-1.67301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.960979"
                                 y3="-1.103817"
                                 z3="-0.177736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.316312"
                                 y3="-0.812359"
                                 z3="-0.352753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.018643"
                                 y3="0.823038"
                                 z3="0.97559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.269545"
                                 y3="0.833618"
                                 z3="-0.633779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.966059"
                                 y3="0.176486"
                                 z3="0.417373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.931354"
                                 y3="0.361517"
                                 z3="-1.083068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.059545"
                                 y3="-1.429606"
                                 z3="0.66312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.377727"
                                 y3="-1.019879"
                                 z3="1.119623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.194298"
                                 y3="0.802972"
                                 z3="2.278496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.469612"
                                 y3="2.235984"
                                 z3="0.586871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.852827"
                                 y3="1.954244"
                                 z3="-1.276701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.237369"
                                 y3="0.645263"
                                 z3="0.816096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.120782"
                                 y3="2.419371"
                                 z3="-0.873357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.813365"
                                 y3="1.76368"
                                 z3="0.174806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.915622"
                                 y3="-1.111108"
                                 z3="-2.33306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.126277"
                                 y3="-2.526507"
                                 z3="-1.593914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.522696"
                                 y3="-0.831785"
                                 z3="-2.703423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.034451"
                                 y3="0.371578"
                                 z3="-1.503243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.91463"
                                 y3="-1.672347"
                                 z3="-0.101375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.325917"
                                 y3="-1.386086"
                                 z3="0.691374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.236217"
                                 y3="-2.092623"
                                 z3="-0.18354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.909322"
                                 y3="0.162647"
                                 z3="1.090661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.792731"
                                 y3="1.210344"
                                 z3="3.114174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.882594"
                                 y3="-0.219181"
                                 z3="2.55876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.288241"
                                 y3="1.4246"
                                 z3="2.1642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.09618"
                                 y3="2.677495"
                                 z3="1.382535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.05052"
                                 y3="2.211644"
                                 z3="-0.350754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.589559"
                                 y3="2.885314"
                                 z3="0.431621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.296243"
                                 y3="2.439315"
                                 z3="-2.08469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.749508"
                                 y3="0.1176"
                                 z3="1.626505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.570228"
                                 y3="3.285633"
                                 z3="-1.369845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.798966"
                                 y3="2.124461"
                                 z3="0.488025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H18ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.6290999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18ClNO3/c1-10(2)21-9-5-8-18-14-13(17)15(19)11-6-3-4-7-12(11)16(14)20/h3-4,6-7,10,18H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,21,20,6,19,18,7,8,10,12,11,14,9,15,13,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClOO1O1NCCCC3CC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s2;;s11;s3s9s11;s1s9;s4s12s14;s10;s10;s11;s12;s18;s19s20;s6;s6;s7;s7;s8;s8;s5;s10;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.811401 0.000000 5.195058 4.954552 0.000000 3.030423 7.827456 5.521161 0.000000 3.006448 3.704565 2.845992 4.826794 0.000000 4.892510 2.409321 4.309233 7.215547 2.467966 0.000000 4.441995 2.953553 2.777247 6.238101 1.481741 1.541979 0.000000 4.924162 1.463929 5.090750 7.343045 3.082394 1.536994 2.574165 0.000000 2.776227 4.691139 2.419988 3.704669 1.369410 3.804439 2.584511 4.290780 0.000000 6.507171 1.483810 6.141113 8.462794 4.889433 3.784799 4.366807 2.482254 5.735919 0.000000 4.704538 6.533310 2.411750 3.708131 3.824338 6.034487 4.568520 6.540723 2.569695 7.463770 0.000000 4.183190 7.221808 3.692704 2.422607 4.300574 6.707754 5.372440 7.069454 2.931223 8.030262 1.421926 0.000000 4.189353 5.238532 1.270332 4.251733 2.497969 4.574011 3.086855 5.186690 1.513149 6.312966 1.488454 2.534873 0.000000 1.829299 5.639059 3.659871 2.408559 2.418412 4.830222 3.841104 5.100866 1.401923 6.489716 2.875453 2.504939 2.504741 0.000000 2.797550 6.868844 4.244780 1.276595 3.783487 6.229173 5.120661 6.470655 2.541729 7.623870 2.553737 1.506844 2.975247 1.453917 0.000000 5.863171 2.504950 6.259785 7.604867 4.882025 4.491186 4.811474 3.118230 5.466111 1.541919 7.089679 7.424755 6.145511 5.932682 6.917896 0.000000 7.768538 2.396415 6.502690 9.429800 5.876698 4.764237 5.147866 3.743644 6.606982 1.533263 7.959345 8.685092 6.875660 7.488142 8.512650 2.557645 0.000000 6.122037 7.346564 2.846702 4.880298 4.997328 6.987159 5.465331 7.549000 3.865447 8.265137 1.417522 2.458278 2.503264 4.292925 3.848830 7.976643 8.533187 0.000000 5.311846 8.530715 4.861969 2.846282 5.712740 8.114718 6.762830 8.441557 4.343450 9.259094 2.451519 1.412431 3.823228 3.798296 2.514576 8.559001 9.839128 2.830228 0.000000 6.938129 8.633703 4.255426 5.100351 6.251344 8.344530 6.834808 8.843732 5.018874 9.460232 2.449304 2.833708 3.801473 5.152335 4.340352 9.038113 9.702657 1.409518 2.452612 0.000000 6.594016 9.161501 5.086555 4.257962 6.549659 8.839506 7.391932 9.237745 5.209394 9.909312 2.826632 2.447563 4.314895 4.952443 3.817488 9.299810 10.302063 2.446814 1.412049 1.417126 0.000000 5.981269 2.610899 4.702518 8.219640 3.405989 1.104751 2.155769 2.155813 4.681894 3.988074 6.702671 7.521989 5.217689 5.816427 7.178829 5.000781 4.705731 7.504943 8.914779 8.898247 9.526228 0.000000 4.648985 3.376295 4.888833 7.204303 2.686948 1.109640 2.192069 2.174013 4.041064 4.626321 6.428623 6.961896 5.006597 4.880420 6.318803 5.217438 5.738324 7.478464 8.372070 8.803452 9.196303 1.781223 0.000000 5.030431 3.878574 2.617599 6.622732 2.129641 2.190740 1.105229 3.521125 2.984624 5.338092 4.630128 5.559218 3.173623 4.284737 5.464830 5.884676 5.984596 5.379841 6.909923 6.765205 7.427403 2.437475 2.583518 0.000000 5.010913 2.561809 2.479004 6.487789 2.129282 2.175605 1.101818 2.765008 2.872529 3.905615 4.415182 5.360217 2.995438 4.184520 5.318167 4.376367 4.432259 5.142144 6.692531 6.517447 7.186542 2.534907 3.098257 1.774939 0.000000 5.601465 2.123057 6.156121 8.219062 4.052624 2.185818 3.530849 1.112883 5.307120 2.719856 7.627298 8.111260 6.267045 6.027781 7.422602 3.508542 4.007087 8.652568 9.485365 9.948707 10.320680 2.508669 2.481022 4.356881 3.799775 0.000000 4.014885 2.131220 5.110004 6.490683 2.777236 2.197732 2.841281 1.112803 3.832127 2.797558 6.163791 6.488889 4.932253 4.385769 5.731410 2.839898 4.210196 7.294382 7.832320 8.507833 8.742757 3.093633 2.561827 3.883749 3.094126 1.798445 0.000000 2.426051 3.853854 3.864437 4.830784 1.026944 2.504031 2.139474 2.898637 2.019420 4.914408 4.588679 4.813427 3.395632 2.535143 3.988685 4.816257 6.103443 5.855973 6.201245 7.037853 7.183101 3.572537 2.397861 2.832243 2.907075 3.703256 2.373081 0.000000 6.934529 2.114994 7.019942 9.149662 5.483379 4.037739 4.944431 2.647415 6.464720 1.114750 8.385569 8.900894 7.180495 7.161227 8.371045 2.182265 2.178504 9.251459 10.161873 10.466765 10.880171 4.161629 4.709971 5.884425 4.667614 2.403657 3.038418 5.343009 0.000000 6.727715 3.456768 7.278004 8.367668 5.969471 5.536822 5.911961 4.108993 6.497171 2.185083 8.004050 8.278915 7.148601 6.872128 7.769659 1.105636 2.810225 8.848035 9.335052 9.839353 10.060972 5.985885 6.237565 6.979102 5.443545 4.320246 3.842259 5.867990 2.537529 0.000000 5.070768 2.817847 6.342998 7.054024 4.524058 4.285598 4.697465 2.877001 5.143888 2.209809 7.010670 7.186525 6.064175 5.429855 6.473319 1.104764 3.526303 8.049872 8.349727 9.099198 9.232263 4.972577 4.810454 5.799567 4.501610 3.202048 2.271275 4.246564 2.531548 1.783361 0.000000 5.640528 2.752651 5.576715 6.995256 4.585027 4.647727 4.603859 3.511429 4.932732 2.183796 6.250355 6.612524 5.429538 5.413223 6.258580 1.104727 2.811528 7.059253 7.685022 8.069074 8.349173 5.200843 5.455355 5.648202 4.016340 4.167619 3.173420 4.700377 3.100819 1.792162 1.791911 0.000000 8.476344 3.379361 7.492621 10.090947 6.825824 5.766773 6.195742 4.614309 7.504023 2.183049 8.800611 9.450437 7.799307 8.281923 9.249152 2.816689 1.104808 9.363726 10.546709 10.466231 11.014166 5.737071 6.690382 7.065894 5.490229 4.745437 4.966362 6.987550 2.538615 2.617266 3.830692 3.172580 0.000000 8.353311 2.620420 6.724070 10.127541 6.199781 4.731290 5.242145 3.922805 7.048485 2.179950 8.438159 9.275267 7.259877 8.052308 9.145496 3.513243 1.103262 8.955066 10.471664 10.186837 10.885811 4.419050 5.704973 5.941271 4.565400 4.054358 4.631755 6.460045 2.509184 3.819733 4.367389 3.817672 1.795381 0.000000 7.635806 2.647456 5.849387 8.980668 5.648472 4.912475 4.956450 4.084066 6.193190 2.175546 7.238221 8.026539 6.256542 7.112279 8.016668 2.811286 1.104638 7.692488 9.114841 8.819870 9.473067 4.906021 5.960855 5.748998 4.073223 4.600221 4.461965 6.033506 3.096616 3.169053 3.829153 2.613226 1.793693 1.788952 0.000000 6.711088 7.115187 2.498485 5.834216 5.099835 6.791907 5.264696 7.439293 4.182478 8.092295 2.164283 3.439385 2.680190 4.903921 4.715961 7.990128 8.215053 1.094498 3.924431 2.190130 3.449305 7.159222 7.369123 5.066283 4.834101 8.534401 7.344993 6.052365 9.088310 8.876492 8.173571 7.090077 9.083565 8.528002 7.344727 0.000000 5.347288 9.161523 5.811776 2.482462 6.290824 8.734754 7.471813 8.978848 4.943229 9.815198 3.431003 2.155495 4.688238 4.115554 2.678830 8.993691 10.488032 3.924190 1.094293 3.455830 2.195698 9.605850 8.910128 7.680505 7.475422 9.979230 8.267287 6.632514 10.672386 9.719134 8.688826 8.161052 11.146368 11.177440 9.813570 5.018151 0.000000 8.017981 9.356404 4.916040 6.171709 7.166873 9.137868 7.612788 9.667983 5.993648 10.174080 3.441993 3.928651 4.676976 6.220235 5.435250 9.812794 10.282456 2.175027 3.443935 1.094948 2.182064 9.605663 9.647143 7.473640 7.220201 10.777435 9.403335 8.002985 11.208395 10.586702 9.958306 8.815241 11.032574 10.723445 9.343834 2.529479 4.364252 0.000000 7.486784 10.208403 6.159521 4.911797 7.625614 9.929743 8.486562 10.301531 6.276250 10.906516 3.921929 3.438744 5.410171 5.926564 4.689421 10.238039 11.269564 3.438454 2.175831 2.180971 1.095298 10.620765 10.277447 8.516541 8.270440 11.381752 9.778997 8.229739 11.886795 10.950631 10.174144 9.266969 11.941545 11.879455 10.416503 4.357415 2.534757 2.511931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4067129 0.1462877 0.1288049</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= 238 240 241 241 241 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69872 LenC2= 11719 LenP2D= 36381.</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= 254 RedAO= T EigKep= 1.48D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 240 240 240 240 241 MxSgAt= 39 MxSgA2= 39.</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">-1359.30279041961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.88946253687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.413327882742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.17023865610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280776119230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.72270019487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.447538461224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.64846188476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.925761689883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.66386348486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015401600099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.70545059503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041587110175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71082765178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005377056753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71144594313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000618291343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71162286281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176919682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71163096591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008103100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71190959038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278624473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71190962337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71190980387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71190984848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71191007640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71191008113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71191008144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71191008150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.71191008148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1359.71191008</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.355144833136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.695614014155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.228811923582e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   939524096 MDV=   414898568</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898568 LenY=   414833611</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.20788969e+00 6.52820557e-01 -3.32030610e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">17 8 8 8 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021752525 -0.044825750 0.020840326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002244030 0.003636856 -0.010310862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040066630 0.045068942 -0.050167617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050667566 -0.047389654 0.051568088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009725797 0.012437838 -0.009915346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002475230 -0.004896069 -0.005575536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686696 0.004793851 -0.005880030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000807912 0.001666191 -0.006752310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002602751 0.009425704 -0.007571830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000453775 0.008016411 -0.003545704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005188259 -0.000616772 -0.001785986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005088800 -0.008567983 0.003511781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036769774 -0.045587100 0.048694096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025912535 0.025277455 -0.006143698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040862106 0.049454054 -0.048853234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001232236 0.000488875 0.006506185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006182771 0.003202229 0.000626017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543637 0.008532998 -0.007209425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010166821 -0.004420951 0.007144972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001057398 0.010555438 -0.007285320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011027883 -0.000948958 0.005432307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001496523 -0.001576148 0.006885478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003330249 -0.001946855 0.000282883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004078969 -0.001379061 0.007326694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001104483 -0.010017282 -0.004120030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710672 -0.006093291 0.001176631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004194105 -0.006062027 0.003164751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003328653 -0.003074357 0.002561300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002529804 0.001623761 0.002188560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004425021 0.002607289 0.004560710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001481781 -0.006440074 0.003763206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002283721 0.003256982 -0.003779194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004704650 0.002976300 0.005198458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002708995 -0.002736461 -0.002479948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005163032 0.001217368 0.001021889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001252264 -0.000833560 -0.000059888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001815262 -0.000792441 -0.000297768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001291605 0.002871113 -0.001277706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002860500 0.001095137 0.000557098</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051568088</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016693250</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73558272151</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559467247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011950953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559453762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000134844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559465285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559470966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559471664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559471775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559471774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559471776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1359.73559472</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.354028466026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.681370260978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.222350557879e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=532916089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   939524096 MDV=   414898568</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898568 LenY=   414833611</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-100.713933 -18.778794 -18.761981 -18.748114 -14.051175 -10.017577 -9.991743 -9.989367 -9.966588 -9.954846 -9.952063 -9.941218 -9.938961 -9.937965 -9.929997 -9.928207 -9.927587 -9.922846 -9.915479 -9.889751 -9.885883 -9.192590 -7.018107 -7.004650 -7.004569 -0.975151 -0.941372 -0.931395 -0.889687 -0.807811 -0.793441 -0.745531 -0.729823 -0.703448 -0.702987 -0.678300 -0.636995 -0.627256 -0.620765 -0.580086 -0.575116 -0.553024 -0.529524 -0.521687 -0.508987 -0.488250 -0.457744 -0.452322 -0.437887 -0.434923 -0.425948 -0.414961 -0.409174 -0.403304 -0.397616 -0.396984 -0.392797 -0.376738 -0.376038 -0.361790 -0.360379 -0.355267 -0.346728 -0.341251 -0.338633 -0.334787 -0.331687 -0.323865 -0.318533 -0.311359 -0.306777 -0.302277 -0.281632 -0.279311 -0.264138 -0.250927 -0.244573 -0.229484 -0.209297 -0.206269 -0.197408 -0.142585 -0.075576 -0.051083 -0.025098 -0.007399 0.035939 0.054064 0.055091 0.077471 0.092769 0.095857 0.100615 0.102870 0.107806 0.110493 0.121282 0.123623 0.126521 0.132910 0.142229 0.144058 0.146795 0.159104 0.163463 0.166312 0.169262 0.174965 0.178263 0.184712 0.192068 0.193463 0.196366 0.200831 0.211347 0.215546 0.217970 0.224585 0.235123 0.241839 0.253702 0.256799 0.263008 0.266318 0.271387 0.281195 0.288724 0.291223 0.296171 0.300209 0.305904 0.311140 0.312095 0.323006 0.330378 0.333076 0.340792 0.341952 0.345431 0.349228 0.352580 0.358209 0.365566 0.372192 0.373531 0.377649 0.384162 0.389649 0.400621 0.404738 0.409755 0.412956 0.419418 0.427569 0.437791 0.442190 0.458879 0.472818 0.476936 0.481972 0.495850 0.500244 0.521612 0.524976 0.541361 0.546708 0.559609 0.571722 0.584030 0.602861 0.609369 0.615828 0.644922 0.648548 0.690010 0.694062 0.708235 0.716345 0.742527 0.761577 0.775920 0.782170 0.817393 0.825555 0.835272 0.849760 0.855959 0.861346 0.862034 0.894203 0.915921 0.916929 0.939458 0.942649 0.950910 0.966766 0.975460 0.982149 0.993677 1.002053 1.010516 1.021454 1.054500 1.056579 1.075016 1.084139 1.093637 1.107035 1.115029 1.118816 1.129804 1.141109 1.143639 1.146690 1.175900 1.198393 1.213937 1.228599 1.256723 1.268660 1.294053 1.302367 1.345076 1.386216 1.461015 1.504099 1.653874 1.739364 1.749635 5.871221 5.907058 5.934513 8.839659 22.224690 22.448029 22.458811 22.513107 22.543001 22.561991 22.577402 22.585870 22.618663 22.625153 22.627231 22.649663 22.677818 22.699891 22.729979 22.771904 31.506836 41.528309 41.535045 41.568226 217.743749</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">137.016931 29.116649 29.118009 29.117279 22.045522 15.954654 15.954892 15.954471 15.953797 15.961410 15.959405 15.958519 15.951872 15.952313 15.955706 15.955402 15.954253 15.953873 15.956533 15.956570 15.956159 21.398649 20.479986 20.498048 20.497556 2.575002 2.577391 2.445293 1.942925 1.653282 2.323042 1.924210 1.522989 1.643730 1.667682 1.791094 1.741186 1.636638 1.488390 1.548521 1.651539 1.511940 1.516234 1.418428 1.610581 1.290759 1.583939 1.380043 1.128397 1.451520 1.447378 1.292458 1.243890 1.393886 1.365544 1.171110 1.742932 1.924027 1.485601 1.657955 1.819337 1.326730 1.159281 1.176495 1.232304 1.547852 1.233819 1.309377 1.622283 1.385220 1.445408 1.448507 2.010169 2.395478 2.016955 1.403840 1.332203 2.401656 2.161871 2.412520 1.844932 1.977735 1.572532 1.578396 2.771386 1.986101 1.844916 1.456844 1.751009 1.286545 1.562225 1.298355 1.279174 1.311578 1.164784 1.306298 1.146670 1.968385 1.393734 1.230727 1.479459 1.481310 1.337794 1.331970 0.880065 1.514324 1.371480 1.590319 1.590483 1.374757 1.389756 1.454084 1.244387 1.151691 1.559091 1.369556 1.599642 1.273529 1.348543 1.643676 1.598689 1.757220 1.352617 1.692613 1.478041 1.400214 1.977831 1.358588 1.424623 1.971563 1.666160 1.889311 1.649301 1.853186 1.796665 1.793958 1.610042 1.555280 1.534472 2.099271 1.995943 1.654228 1.543628 1.784042 1.800300 1.640681 1.618711 1.859587 1.823339 1.691876 2.781412 1.910433 1.810651 2.123279 1.960384 2.131938 2.735387 2.457997 2.330310 3.043505 2.309193 1.990136 1.905455 2.463805 1.864255 2.298286 2.213931 1.693411 2.291131 2.431476 3.294429 2.201239 2.822437 2.454106 2.791750 2.642220 2.829053 2.259104 2.547121 2.683751 2.606085 2.523152 2.629591 2.586307 2.601119 2.741120 2.858691 2.813149 2.798805 2.835697 2.792819 2.860273 2.909572 2.893842 2.874783 2.916314 2.879692 2.913183 2.854693 2.853979 2.805761 2.773394 2.757181 2.718113 2.849137 2.733351 2.855306 2.922956 2.735641 2.621343 2.726399 2.766312 2.836814 2.694168 3.174045 3.077691 2.806960 2.769309 2.820186 2.913987 2.883753 2.820653 3.195008 2.920035 3.035943 3.827247 5.169788 5.236638 5.146224 16.516481 16.579240 16.509222 34.875173 57.417729 57.409733 57.407725 57.412452 57.407059 57.402668 57.407956 57.405660 57.390542 57.386200 57.386805 57.382165 57.396689 57.402172 57.387182 57.381692 80.070258 105.844680 105.847022 105.840790 561.969547</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.354028466026D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4961.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T23:03:20.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.033488 -0.271681 -0.159152 -0.166128 -0.411393 -0.499019 -0.306605 -0.251245 0.597850 0.067160 0.323558 0.282521 -0.128781 -0.736729 0.043245 -0.710645 -0.711500 -0.380836 -0.376980 -0.236705 -0.225400 0.240292 0.203036 0.245511 0.258182 0.198445 0.188905 0.311362 0.180215 0.223619 0.218465 0.232467 0.201826 0.233463 0.227254 0.286144 0.291266 0.241999 0.242526</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.01758 -9.99174 -9.98937 -9.96659 -9.95485 -9.95206 -9.94122 -9.93896 -9.93796 -9.93000 -9.92821 -9.92759 -9.92285 -9.91548 -9.88975 -9.88588 -9.19259 -7.01811 -7.00465 -7.00457 -0.97515 -0.94137 -0.93140 -0.88969 -0.80781 -0.79344 -0.74553 -0.72982 -0.70345 -0.70299 -0.67830 -0.63699 -0.62726 -0.62077 -0.58009 -0.57512 -0.55302 -0.52952 -0.52169 -0.50899 -0.48825 -0.45774 -0.45232 -0.43789 -0.43492 -0.42595 -0.41496 -0.40917 -0.40330 -0.39762 -0.39698 -0.39280 -0.37674 -0.37604 -0.36179 -0.36038 -0.35527 -0.34673 -0.34125 -0.33863 -0.33479 -0.33169 -0.32386 -0.31853 -0.31136 -0.30678 -0.30228 -0.28163 -0.27931 -0.26414 -0.25093 -0.24457 -0.22948 -0.20930 -0.20627 -0.19741</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.14258 -0.07558 -0.05108 -0.02510 -0.00740 0.03594 0.05406 0.05509 0.07747 0.09277 0.09586 0.10061 0.10287 0.10781 0.11049 0.12128 0.12362 0.12652 0.13291 0.14223 0.14406 0.14680 0.15910 0.16346 0.16631 0.16926 0.17496 0.17826 0.18471 0.19207 0.19346 0.19637 0.20083 0.21135 0.21555 0.21797 0.22459 0.23512 0.24184 0.25370 0.25680 0.26301 0.26632 0.27139 0.28120 0.28872 0.29122 0.29617 0.30021 0.30590 0.31114 0.31209 0.32301 0.33038 0.33308 0.34079 0.34195 0.34543 0.34923 0.35258 0.35821 0.36557 0.37219 0.37353 0.37765 0.38416 0.38965 0.40062 0.40474 0.40976 0.41296 0.41942 0.42757 0.43779 0.44219 0.45888 0.47282 0.47694 0.48197 0.49585 0.50024 0.52161 0.52498 0.54136 0.54671 0.55961 0.57172 0.58403 0.60286 0.60937 0.61583 0.64492 0.64855 0.69001 0.69406 0.70824 0.71635 0.74253 0.76158 0.77592 0.78217 0.81739 0.82556 0.83527 0.84976 0.85596 0.86135 0.86203 0.89420 0.91592 0.91693 0.93946 0.94265 0.95091 0.96677 0.97546 0.98215 0.99368 1.00205 1.01052 1.02145 1.05450 1.05658 1.07502 1.08414 1.09364 1.10704 1.11503 1.11882 1.12980 1.14111 1.14364 1.14669 1.17590 1.19839 1.21394 1.22860 1.25672 1.26866 1.29405 1.30237 1.34508 1.38622 1.46102 1.50410 1.65387 1.73936 1.74963 5.87122 5.90706 5.93451 8.83966 22.22469 22.44803 22.45881 22.51311 22.54300 22.56199 22.57740 22.58587 22.61866 22.62515 22.62723 22.64966 22.67782 22.69989 22.72998 22.77190 31.50684 41.52831 41.53504 41.56823 217.74375</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">0.74384 1.22401 0.97483 1.00990 1.08968 0.92905 1.79925 1.78980 1.79819 0.22757 0.22860 0.22786 0.87876 0.75533 0.86301 0.88301 0.72584 0.87827 1.13240 0.85938 0.94211 0.92797 1.25506 1.00961 1.14315 0.41237 0.23523 0.37437 1.13255 0.85912 0.97657 0.87884 1.21133 1.13377 1.01511 0.35653 0.35998 0.27178 1.13256 0.85912 0.97805 0.86948 1.19774 1.14543 1.01202 0.36789 0.35780 0.28280 1.15913 0.83114 0.82039 0.74857 0.98792 1.04523 1.07314 0.15480 0.26708 0.31072 1.17427 0.81416 0.72246 0.65405 0.87839 0.90508 0.88832 0.12049 0.18812 0.14742 1.17432 0.81424 0.73608 0.62630 0.81661 0.94502 0.87152 0.05335 0.15555 0.12354 1.17441 0.81420 0.74401 0.60517 0.93642 0.72527 0.92092 0.17041 0.02710 0.11674 1.17439 0.81388 0.76574 0.29337 0.84542 0.86402 0.86229 -0.01930 -0.08917 -0.10679 1.17451 0.81413 0.74898 0.51204 0.85117 0.89605 0.77450 0.08624 0.04076 0.03220 1.17431 0.81375 0.75051 0.48376 0.87652 0.87864 0.86602 -0.12248 0.00483 -0.06115 1.17437 0.81373 0.75519 0.49051 0.89967 0.85341 0.84752 -0.04150 -0.01021 -0.07239 1.17458 0.81365 0.78918 0.38726 0.88116 0.81122 0.79123 0.16427 0.20685 0.11604 1.17439 0.81383 0.72422 0.81725 0.89576 0.79392 0.87096 0.28470 0.08363 0.16606 1.17450 0.81378 0.78302 0.29459 0.86898 0.83772 0.80514 0.16801 0.13008 0.11637 1.17425 0.81436 0.72767 0.67744 0.90829 0.92300 0.88128 0.19443 0.23137 0.15341 1.17424 0.81430 0.72705 0.68887 0.92337 0.86849 0.92192 0.22434 0.14021 0.21024 1.17439 0.81398 0.75626 0.55965 0.89628 0.85259 0.85907 0.11117 0.14187 0.21009 1.17438 0.81398 0.75585 0.56161 0.88753 0.86024 0.86376 0.11452 0.13559 0.20659 1.17442 0.81413 0.75624 0.53568 0.88720 0.87234 0.84414 0.04934 0.18467 0.11451 1.17444 0.81412 0.75877 0.53758 0.90796 0.85198 0.83525 0.16914 0.08395 0.08921 0.50957 0.25253 0.51073 0.28635 0.51230 0.24558 0.50718 0.21808 0.51470 0.28805 0.51560 0.30147 0.48884 0.20193 0.51695 0.30788 0.50810 0.27709 0.51213 0.26898 0.50769 0.26565 0.50900 0.29073 0.50958 0.25924 0.50812 0.26841 0.51065 0.20003 0.50884 0.19506 0.51491 0.24490 0.51483 0.24454</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.026777 -0.291663 -0.195572 -0.202876 -0.398127 -0.492763 -0.316530 -0.234663 0.596154 0.069419 0.335285 0.289701 -0.135444 -0.624723 0.007800 -0.685498 -0.693033 -0.375334 -0.374058 -0.232665 -0.222396 0.237897 0.202918 0.242114 0.274736 0.197250 0.182939 0.309234 0.175165 0.214810 0.218887 0.226661 0.200269 0.231177 0.223469 0.289320 0.296098 0.240187 0.240636</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">-1.22514916e+00 6.15473525e-01 -5.86140012e-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">-3.1140 1.5644 -1.4898</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7900</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.0445 -129.2009 -137.8923</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.7860 -10.8134 8.8301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.6681 -3.4883 -12.1797 19.7860 -10.8134 8.8301</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.4065 51.9619 -51.6093 6.3333 63.3566 -3.8197 -14.7398 23.1112 -35.1373 -1.7489</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7503.9598 -2021.9810 -1422.5198 157.5879 -39.5336 -31.5373 189.5606 37.9351 244.2126 -1596.6060 -1599.9273 -582.9978 136.0004 -55.0244 -0.2202</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">-1359.7355947</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.049E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.371E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.6488337,-2.5934877,-9.055346,14.7104362,-8.039492,6.5649713</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2251492 0.6154735 -0.58614</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="0.31401378"
                        y3="-2.86691181"
                        z3="1.51439545">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008658 -0.000009313 -0.000002572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004492 -0.000008054 0.000003269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006361 -0.000004464 0.000006930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010852 -0.000002180 -0.000008696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003944 0.000008819 0.000000926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005784 0.000009099 0.000000354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001417 0.000007140 -0.000016521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003767 0.000026572 -0.000016736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004808 -0.000005783 -0.000008248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012956 -0.000004003 -0.000018416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007624 -0.000014852 0.000017367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007049 0.000011568 -0.000004667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016156 0.000021453 -0.000014682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010219 -0.000009600 -0.000006775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018407 -0.000018464 0.000024952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009831 0.000005721 -0.000008255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006313 0.000005031 0.000006427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003343 0.000001867 0.000001731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007512 -0.000014939 0.000011483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006569 0.000001886 0.000007517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008567 -0.000002427 0.000010069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006957 0.000007614 -0.000007154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000887 0.000003535 -0.000004032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000941 0.000004125 -0.000000406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001963 -0.000001158 0.000002121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004643 -0.000003587 -0.000005170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001407 -0.000003211 -0.000003944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004867 0.000002997 -0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006641 0.000006219 -0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004033 -0.000002081 0.000001953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001144 -0.000008264 0.000000276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002644 -0.000003265 0.000000428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003717 -0.000001272 0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002378 0.000001669 -0.000006545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004620 0.000005307 0.000003887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005411 0.000001633 0.000007152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000236 -0.000007906 0.000004967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003819 -0.000000533 0.000011188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002242 -0.000006899 0.000011496</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.22906471"
                        y3="0.33534885"
                        z3="-0.18217354"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.32215589"
                        y3="0.90813997"
                        z3="-2.0545737"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.01558532"
                        y3="-1.60590615"
                        z3="2.05738773"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.92809291"
                        y3="-1.26296864"
                        z3="-0.70444856"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.25680347"
                        y3="-1.42817413"
                        z3="-1.50486807"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90313803"
                        y3="-0.70913432"
                        z3="-1.67301039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.96097863"
                        y3="-1.10381696"
                        z3="-0.17773598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.31631239"
                        y3="-0.81235893"
                        z3="-0.35275308"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.01864345"
                        y3="0.82303761"
                        z3="0.97558972"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26954486"
                        y3="0.83361849"
                        z3="-0.63377854"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96605939"
                        y3="0.17648627"
                        z3="0.4173727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9313542"
                        y3="0.36151683"
                        z3="-1.08306787"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.05954526"
                        y3="-1.42960621"
                        z3="0.6631198"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.37772736"
                        y3="-1.01987924"
                        z3="1.11962252"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.19429786"
                        y3="0.80297208"
                        z3="2.27849628"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.46961237"
                        y3="2.23598443"
                        z3="0.58687088"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.85282708"
                        y3="1.9542436"
                        z3="-1.27670139"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.23736937"
                        y3="0.64526275"
                        z3="0.81609593"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.12078208"
                        y3="2.41937127"
                        z3="-0.8733571"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.81336521"
                        y3="1.7636805"
                        z3="0.17480571"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.91562184"
                        y3="-1.11110778"
                        z3="-2.3330595"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.12627662"
                        y3="-2.52650659"
                        z3="-1.59391397"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.52269614"
                        y3="-0.83178483"
                        z3="-2.70342337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03445111"
                        y3="0.37157786"
                        z3="-1.50324309"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.91462971"
                        y3="-1.67234694"
                        z3="-0.10137511"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.32591719"
                        y3="-1.38608642"
                        z3="0.69137408"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.23621693"
                        y3="-2.09262322"
                        z3="-0.18353956"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.90932239"
                        y3="0.16264654"
                        z3="1.09066099"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.79273086"
                        y3="1.21034448"
                        z3="3.11417402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.88259382"
                        y3="-0.21918078"
                        z3="2.55876007"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.28824146"
                        y3="1.4245996"
                        z3="2.16420028"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.09617996"
                        y3="2.67749484"
                        z3="1.3825353"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.05051964"
                        y3="2.21164387"
                        z3="-0.35075425"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.58955917"
                        y3="2.88531441"
                        z3="0.43162066"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.29624325"
                        y3="2.43931539"
                        z3="-2.08469025"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.74950773"
                        y3="0.11759988"
                        z3="1.62650533"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.57022813"
                        y3="3.28563331"
                        z3="-1.36984499"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.79896595"
                        y3="2.12446112"
                        z3="0.48802485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.6290999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18ClNO3/c1-10(2)21-9-5-8-18-14-13(17)15(19)11-6-3-4-7-12(11)16(14)20/h3-4,6-7,10,18H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,21,20,6,19,18,7,8,10,12,11,14,9,15,13,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClOO1O1NCCCC3CC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s2;;s11;s3s9s11;s1s9;s4s12s14;s10;s10;s11;s12;s18;s19s20;s6;s6;s7;s7;s8;s8;s5;s10;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18ClNO3)]</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="0.31401"
                        y3="-2.86691"
                        z3="1.5144"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.22907"
                        y3="0.33535"
                        z3="-0.18217"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.32216"
                        y3="0.90814"
                        z3="-2.05457"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.01559"
                        y3="-1.60591"
                        z3="2.05739"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.92809"
                        y3="-1.26297"
                        z3="-0.70445"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.2568"
                        y3="-1.42817"
                        z3="-1.50487"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.90314"
                        y3="-0.70913"
                        z3="-1.67301"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.96098"
                        y3="-1.10382"
                        z3="-0.17774"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.31631"
                        y3="-0.81236"
                        z3="-0.35275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.01864"
                        y3="0.82304"
                        z3="0.97559"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26954"
                        y3="0.83362"
                        z3="-0.63378"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.96606"
                        y3="0.17649"
                        z3="0.41737"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.93135"
                        y3="0.36152"
                        z3="-1.08307"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.05954"
                        y3="-1.42961"
                        z3="0.66312"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.37773"
                        y3="-1.01988"
                        z3="1.11962"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.1943"
                        y3="0.80297"
                        z3="2.2785"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.46961"
                        y3="2.23598"
                        z3="0.58687"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.85283"
                        y3="1.95424"
                        z3="-1.2767"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.23737"
                        y3="0.64526"
                        z3="0.8161"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.12078"
                        y3="2.41937"
                        z3="-0.87336"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.81337"
                        y3="1.76368"
                        z3="0.17481"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.91562"
                        y3="-1.11111"
                        z3="-2.33306"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.12628"
                        y3="-2.52651"
                        z3="-1.59391"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.5227"
                        y3="-0.83179"
                        z3="-2.70342"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03445"
                        y3="0.37158"
                        z3="-1.50324"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.91463"
                        y3="-1.67235"
                        z3="-0.10138"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.32592"
                        y3="-1.38609"
                        z3="0.69137"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.23622"
                        y3="-2.09262"
                        z3="-0.18354"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.90932"
                        y3="0.16265"
                        z3="1.09066"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.79273"
                        y3="1.21034"
                        z3="3.11417"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.88259"
                        y3="-0.21918"
                        z3="2.55876"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.28824"
                        y3="1.4246"
                        z3="2.1642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.09618"
                        y3="2.6775"
                        z3="1.38254"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.05052"
                        y3="2.21164"
                        z3="-0.35075"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.58956"
                        y3="2.88531"
                        z3="0.43162"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.29624"
                        y3="2.43932"
                        z3="-2.08469"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.74951"
                        y3="0.1176"
                        z3="1.62651"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.57023"
                        y3="3.28563"
                        z3="-1.36985"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.79897"
                        y3="2.12446"
                        z3="0.48803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C16H18ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.6290999999998</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/C16H18ClNO3/c1-10(2)21-9-5-8-18-14-13(17)15(19)11-6-3-4-7-12(11)16(14)20/h3-4,6-7,10,18H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,21,20,6,19,18,7,8,10,12,11,14,9,15,13,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClOO1O1NCCCC3CC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s2;;s11;s3s9s11;s1s9;s4s12s14;s10;s10;s11;s12;s18;s19s20;s6;s6;s7;s7;s8;s8;s5;s10;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/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-17322.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=000236654-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">000236654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">35 16 16 16 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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">0.000147 0.000046 0.110024 0.027486</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.259466e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1745.2556850970</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="0.314014"
                                 y3="-2.866912"
                                 z3="1.514395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.229065"
                                 y3="0.335349"
                                 z3="-0.182174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.322156"
                                 y3="0.90814"
                                 z3="-2.054574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.015585"
                                 y3="-1.605906"
                                 z3="2.057388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.928093"
                                 y3="-1.262969"
                                 z3="-0.704449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.256803"
                                 y3="-1.428174"
                                 z3="-1.504868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.903138"
                                 y3="-0.709134"
                                 z3="-1.67301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.960979"
                                 y3="-1.103817"
                                 z3="-0.177736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.316312"
                                 y3="-0.812359"
                                 z3="-0.352753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.018643"
                                 y3="0.823038"
                                 z3="0.97559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.269545"
                                 y3="0.833618"
                                 z3="-0.633779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.966059"
                                 y3="0.176486"
                                 z3="0.417373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.931354"
                                 y3="0.361517"
                                 z3="-1.083068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.059545"
                                 y3="-1.429606"
                                 z3="0.66312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.377727"
                                 y3="-1.019879"
                                 z3="1.119623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.194298"
                                 y3="0.802972"
                                 z3="2.278496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.469612"
                                 y3="2.235984"
                                 z3="0.586871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.852827"
                                 y3="1.954244"
                                 z3="-1.276701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.237369"
                                 y3="0.645263"
                                 z3="0.816096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.120782"
                                 y3="2.419371"
                                 z3="-0.873357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.813365"
                                 y3="1.76368"
                                 z3="0.174806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.915622"
                                 y3="-1.111108"
                                 z3="-2.33306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.126277"
                                 y3="-2.526507"
                                 z3="-1.593914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.522696"
                                 y3="-0.831785"
                                 z3="-2.703423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.034451"
                                 y3="0.371578"
                                 z3="-1.503243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.91463"
                                 y3="-1.672347"
                                 z3="-0.101375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.325917"
                                 y3="-1.386086"
                                 z3="0.691374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.236217"
                                 y3="-2.092623"
                                 z3="-0.18354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.909322"
                                 y3="0.162647"
                                 z3="1.090661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.792731"
                                 y3="1.210344"
                                 z3="3.114174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.882594"
                                 y3="-0.219181"
                                 z3="2.55876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.288241"
                                 y3="1.4246"
                                 z3="2.1642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.09618"
                                 y3="2.677495"
                                 z3="1.382535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.05052"
                                 y3="2.211644"
                                 z3="-0.350754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.589559"
                                 y3="2.885314"
                                 z3="0.431621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.296243"
                                 y3="2.439315"
                                 z3="-2.08469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.749508"
                                 y3="0.1176"
                                 z3="1.626505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.570228"
                                 y3="3.285633"
                                 z3="-1.369845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.798966"
                                 y3="2.124461"
                                 z3="0.488025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H18ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.6290999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18ClNO3/c1-10(2)21-9-5-8-18-14-13(17)15(19)11-6-3-4-7-12(11)16(14)20/h3-4,6-7,10,18H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,21,20,6,19,18,7,8,10,12,11,14,9,15,13,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClOO1O1NCCCC3CC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s2;;s11;s3s9s11;s1s9;s4s12s14;s10;s10;s11;s12;s18;s19s20;s6;s6;s7;s7;s8;s8;s5;s10;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.811402 0.000000 5.195058 4.954552 0.000000 3.030423 7.827456 5.521161 0.000000 3.006448 3.704566 2.845993 4.826795 0.000000 4.892510 2.409321 4.309233 7.215546 2.467965 0.000000 4.441995 2.953553 2.777247 6.238101 1.481741 1.541979 0.000000 4.924163 1.463929 5.090750 7.343046 3.082394 1.536994 2.574166 0.000000 2.776227 4.691139 2.419989 3.704669 1.369410 3.804438 2.584510 4.290780 0.000000 6.507171 1.483810 6.141113 8.462794 4.889433 3.784800 4.366807 2.482254 5.735919 0.000000 4.704538 6.533311 2.411750 3.708131 3.824338 6.034486 4.568519 6.540723 2.569696 7.463770 0.000000 4.183189 7.221807 3.692704 2.422607 4.300574 6.707753 5.372439 7.069454 2.931223 8.030262 1.421926 0.000000 4.189353 5.238532 1.270332 4.251733 2.497969 4.574010 3.086854 5.186690 1.513150 6.312966 1.488454 2.534874 0.000000 1.829299 5.639059 3.659872 2.408559 2.418412 4.830221 3.841103 5.100866 1.401923 6.489716 2.875453 2.504939 2.504741 0.000000 2.797550 6.868844 4.244780 1.276595 3.783487 6.229172 5.120661 6.470655 2.541729 7.623869 2.553737 1.506844 2.975247 1.453917 0.000000 5.863171 2.504950 6.259785 7.604867 4.882025 4.491186 4.811474 3.118230 5.466111 1.541918 7.089679 7.424754 6.145511 5.932682 6.917896 0.000000 7.768538 2.396414 6.502690 9.429799 5.876698 4.764237 5.147865 3.743644 6.606982 1.533262 7.959345 8.685091 6.875659 7.488141 8.512649 2.557644 0.000000 6.122037 7.346564 2.846703 4.880298 4.997328 6.987159 5.465331 7.549001 3.865447 8.265137 1.417522 2.458278 2.503264 4.292925 3.848831 7.976642 8.533186 0.000000 5.311846 8.530715 4.861969 2.846282 5.712741 8.114717 6.762830 8.441557 4.343450 9.259093 2.451519 1.412431 3.823228 3.798295 2.514576 8.559001 9.839127 2.830227 0.000000 6.938129 8.633703 4.255426 5.100351 6.251344 8.344529 6.834808 8.843732 5.018874 9.460231 2.449304 2.833708 3.801472 5.152335 4.340351 9.038113 9.702657 1.409517 2.452611 0.000000 6.594015 9.161501 5.086555 4.257962 6.549659 8.839505 7.391931 9.237745 5.209394 9.909311 2.826631 2.447563 4.314895 4.952443 3.817488 9.299810 10.302062 2.446814 1.412048 1.417127 0.000000 5.981269 2.610899 4.702518 8.219640 3.405990 1.104751 2.155769 2.155814 4.681894 3.988075 6.702672 7.521989 5.217689 5.816427 7.178829 5.000781 4.705731 7.504944 8.914779 8.898247 9.526228 0.000000 4.648985 3.376295 4.888834 7.204303 2.686948 1.109640 2.192070 2.174013 4.041065 4.626322 6.428623 6.961897 5.006597 4.880420 6.318803 5.217438 5.738324 7.478465 8.372070 8.803452 9.196303 1.781223 0.000000 5.030431 3.878573 2.617599 6.622732 2.129641 2.190740 1.105229 3.521125 2.984623 5.338092 4.630128 5.559218 3.173623 4.284737 5.464829 5.884675 5.984596 5.379842 6.909923 6.765205 7.427403 2.437475 2.583518 0.000000 5.010913 2.561809 2.479004 6.487789 2.129282 2.175604 1.101818 2.765008 2.872529 3.905615 4.415182 5.360217 2.995438 4.184520 5.318166 4.376367 4.432259 5.142143 6.692530 6.517446 7.186542 2.534908 3.098258 1.774939 0.000000 5.601466 2.123057 6.156121 8.219062 4.052625 2.185819 3.530850 1.112883 5.307120 2.719856 7.627299 8.111260 6.267045 6.027781 7.422602 3.508542 4.007086 8.652569 9.485365 9.948708 10.320680 2.508670 2.481022 4.356881 3.799776 0.000000 4.014886 2.131221 5.110004 6.490683 2.777236 2.197732 2.841281 1.112804 3.832127 2.797558 6.163790 6.488888 4.932253 4.385769 5.731410 2.839897 4.210195 7.294381 7.832320 8.507832 8.742756 3.093633 2.561827 3.883748 3.094125 1.798445 0.000000 2.426051 3.853854 3.864437 4.830784 1.026943 2.504030 2.139473 2.898637 2.019420 4.914408 4.588678 4.813427 3.395632 2.535143 3.988685 4.816257 6.103442 5.855973 6.201245 7.037853 7.183100 3.572537 2.397861 2.832242 2.907074 3.703256 2.373081 0.000000 6.934529 2.114994 7.019942 9.149662 5.483379 4.037739 4.944430 2.647414 6.464720 1.114750 8.385569 8.900893 7.180494 7.161227 8.371045 2.182264 2.178503 9.251458 10.161872 10.466764 10.880171 4.161629 4.709972 5.884425 4.667613 2.403657 3.038418 5.343009 0.000000 6.727715 3.456768 7.278005 8.367668 5.969471 5.536822 5.911960 4.108993 6.497171 2.185082 8.004050 8.278914 7.148601 6.872127 7.769659 1.105636 2.810225 8.848035 9.335051 9.839353 10.060971 5.985885 6.237565 6.979101 5.443544 4.320246 3.842259 5.867989 2.537528 0.000000 5.070769 2.817848 6.342998 7.054024 4.524058 4.285598 4.697465 2.877001 5.143888 2.209809 7.010671 7.186525 6.064175 5.429854 6.473318 1.104764 3.526302 8.049872 8.349727 9.099198 9.232263 4.972578 4.810454 5.799567 4.501611 3.202047 2.271274 4.246564 2.531548 1.783361 0.000000 5.640529 2.752651 5.576715 6.995255 4.585027 4.647727 4.603858 3.511429 4.932732 2.183795 6.250355 6.612523 5.429537 5.413222 6.258579 1.104728 2.811528 7.059252 7.685022 8.069073 8.349173 5.200843 5.455355 5.648201 4.016339 4.167619 3.173420 4.700377 3.100819 1.792162 1.791912 0.000000 8.476345 3.379361 7.492621 10.090947 6.825825 5.766773 6.195741 4.614309 7.504023 2.183049 8.800611 9.450437 7.799307 8.281922 9.249151 2.816689 1.104808 9.363725 10.546708 10.466231 11.014165 5.737072 6.690382 7.065894 5.490229 4.745437 4.966362 6.987550 2.538615 2.617267 3.830692 3.172581 0.000000 8.353311 2.620420 6.724071 10.127541 6.199782 4.731290 5.242145 3.922805 7.048486 2.179951 8.438160 9.275267 7.259877 8.052308 9.145496 3.513242 1.103262 8.955067 10.471664 10.186837 10.885811 4.419051 5.704973 5.941271 4.565401 4.054358 4.631755 6.460046 2.509184 3.819733 4.367389 3.817672 1.795381 0.000000 7.635806 2.647456 5.849387 8.980668 5.648472 4.912475 4.956449 4.084066 6.193190 2.175545 7.238221 8.026538 6.256542 7.112278 8.016667 2.811286 1.104638 7.692488 9.114840 8.819870 9.473067 4.906021 5.960855 5.748998 4.073223 4.600221 4.461964 6.033505 3.096615 3.169053 3.829153 2.613225 1.793693 1.788952 0.000000 6.711087 7.115187 2.498484 5.834216 5.099835 6.791906 5.264695 7.439293 4.182477 8.092294 2.164282 3.439385 2.680189 4.903920 4.715961 7.990127 8.215052 1.094498 3.924430 2.190130 3.449305 7.159222 7.369123 5.066283 4.834100 8.534401 7.344992 6.052364 9.088309 8.876492 8.173571 7.090076 9.083564 8.528002 7.344726 0.000000 5.347288 9.161523 5.811776 2.482463 6.290824 8.734754 7.471813 8.978849 4.943229 9.815198 3.431003 2.155495 4.688239 4.115554 2.678831 8.993692 10.488031 3.924190 1.094293 3.455829 2.195697 9.605850 8.910128 7.680505 7.475422 9.979231 8.267287 6.632515 10.672386 9.719134 8.688826 8.161052 11.146369 11.177441 9.813570 5.018151 0.000000 8.017980 9.356404 4.916039 6.171709 7.166873 9.137867 7.612788 9.667983 5.993648 10.174079 3.441993 3.928651 4.676975 6.220235 5.435250 9.812793 10.282455 2.175026 3.443935 1.094948 2.182064 9.605663 9.647143 7.473639 7.220201 10.777435 9.403334 8.002984 11.208394 10.586702 9.958306 8.815240 11.032574 10.723446 9.343834 2.529479 4.364251 0.000000 7.486784 10.208403 6.159521 4.911797 7.625615 9.929743 8.486562 10.301531 6.276250 10.906516 3.921930 3.438744 5.410171 5.926564 4.689421 10.238039 11.269563 3.438454 2.175831 2.180971 1.095298 10.620765 10.277448 8.516541 8.270439 11.381752 9.778997 8.229739 11.886795 10.950631 10.174144 9.266968 11.941545 11.879456 10.416503 4.357415 2.534756 2.511931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18ClNO3</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="-0.392767"
                                 y3="3.110168"
                                 z3="0.030711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.0030"
                                 y3="-0.690203"
                                 z3="-0.051726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.595382"
                                 y3="-1.85585"
                                 z3="-1.481316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.129455"
                                 y3="2.331504"
                                 z3="1.073631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.754509"
                                 y3="0.637805"
                                 z3="-1.238111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.074612"
                                 y3="0.336505"
                                 z3="-2.023728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.693145"
                                 y3="-0.32775"
                                 z3="-1.856351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.787611"
                                 y3="0.609631"
                                 z3="-0.689793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.499706"
                                 y3="0.440873"
                                 z3="-0.724842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.792681"
                                 y3="-0.642004"
                                 z3="1.203572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.515828"
                                 y3="-1.078919"
                                 z3="-0.246488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.171072"
                                 y3="0.004756"
                                 z3="0.40018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.168676"
                                 y3="-0.909965"
                                 z3="-0.856515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.203649"
                                 y3="1.475014"
                                 z3="-0.092066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.52842"
                                 y3="1.364267"
                                 z3="0.496653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.990525"
                                 y3="-0.010902"
                                 z3="2.359326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.185627"
                                 y3="-2.096838"
                                 z3="1.486316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.149728"
                                 y3="-2.344459"
                                 z3="-0.323605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.452082"
                                 y3="-0.186407"
                                 z3="0.96359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.427179"
                                 y3="-2.530432"
                                 z3="0.242322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.078595"
                                 y3="-1.449534"
                                 z3="0.886963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.708137"
                                 y3="-0.34219"
                                 z3="-2.622473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.982768"
                                 y3="1.284384"
                                 z3="-2.593281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.301016"
                                 y3="-0.661962"
                                 z3="-2.834138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.787707"
                                 y3="-1.223941"
                                 z3="-1.222394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.762433"
                                 y3="1.11427"
                                 z3="-0.873013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.177211"
                                 y3="1.274487"
                                 z3="-0.038863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.100924"
                                 y3="1.599672"
                                 z3="-1.141044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.708544"
                                 y3="-0.035458"
                                 z3="1.013932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.586994"
                                 y3="-0.026756"
                                 z3="3.290135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.72077"
                                 y3="1.040556"
                                 z3="2.153967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.06072"
                                 y3="-0.581822"
                                 z3="2.53235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.808326"
                                 y3="-2.162169"
                                 z3="2.396579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.751989"
                                 y3="-2.51583"
                                 z3="0.637277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.280142"
                                 y3="-2.711812"
                                 z3="1.635079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.624153"
                                 y3="-3.160359"
                                 z3="-0.829574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.931657"
                                 y3="0.666901"
                                 z3="1.452826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.915746"
                                 y3="-3.508549"
                                 z3="0.18316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.071554"
                                 y3="-1.593542"
                                 z3="1.326249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C16H18ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.6290999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18ClNO3/c1-10(2)21-9-5-8-18-14-13(17)15(19)11-6-3-4-7-12(11)16(14)20/h3-4,6-7,10,18H,5,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,21,20,6,19,18,7,8,10,12,11,14,9,15,13,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClOO1O1NCCCC3CC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s2;;s11;s3s9s11;s1s9;s4s12s14;s10;s10;s11;s12;s18;s19s20;s6;s6;s7;s7;s8;s8;s5;s10;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4067129 0.1462877 0.1288049</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69872 LenC2= 11719 LenP2D= 36381.</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= 254 RedAO= T EigKep= 1.48D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 240 240 240 240 241 MxSgAt= 39 MxSgA2= 39.</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">-1359.33154462617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1358.60135802892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.730186597244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.30539055767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.704032528744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.53447334104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229082783375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.59894993921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064476598166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.72028284791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121332908700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.72817801230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007895164389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73481771457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006639702272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73559566375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000777949183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73562589443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030230678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73563255047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006656038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73563421628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001665813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556287435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000071341935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73555797344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004900911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556343803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005464593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556328657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000151457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556351059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556352712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556352764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556352779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556352787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1359.73556352784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1359.73556353</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.354028459992e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.681370145695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.222350437078e+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=532916509.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215644 IEndB=      215644 NGot=   939524096 MDV=   414898148</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898148 LenY=   414833191</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=  32385 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523448 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=532712479.</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= 32385 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.03D+03 2.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 4.55D+02 3.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.12D+00 1.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 8.05D-04 2.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.13D-07 3.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.78D-11 3.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.89D-15 5.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 562 with 120 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 216.21 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">275.620 12.983 222.295 -51.061 21.025 150.703</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">555.162 -81.923 542.810 -200.202 147.539 320.054</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">PT3455S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T23:18:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-100.71393 -18.77879 -18.76200 -18.74811 -14.05119 -10.01757 -9.99175 -9.98937 -9.96659 -9.95486 -9.95206 -9.94122 -9.93896 -9.93796 -9.93000 -9.92821 -9.92758 -9.92285 -9.91548 -9.88976 -9.88588 -9.19259 -7.01810 -7.00465 -7.00457 -0.97514 -0.94137 -0.93141 -0.88969 -0.80781 -0.79344 -0.74553 -0.72982 -0.70345 -0.70299 -0.67830 -0.63700 -0.62726 -0.62077 -0.58009 -0.57512 -0.55303 -0.52952 -0.52169 -0.50899 -0.48825 -0.45774 -0.45232 -0.43788 -0.43492 -0.42595 -0.41496 -0.40918 -0.40331 -0.39761 -0.39699 -0.39280 -0.37674 -0.37604 -0.36179 -0.36038 -0.35527 -0.34673 -0.34125 -0.33863 -0.33479 -0.33169 -0.32387 -0.31853 -0.31136 -0.30678 -0.30228 -0.28163 -0.27931 -0.26415 -0.25092 -0.24457 -0.22948 -0.20931 -0.20627 -0.19741</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.14258 -0.07557 -0.05108 -0.02510 -0.00739 0.03594 0.05406 0.05507 0.07747 0.09277 0.09585 0.10060 0.10287 0.10780 0.11048 0.12128 0.12363 0.12652 0.13290 0.14224 0.14406 0.14679 0.15910 0.16345 0.16630 0.16926 0.17497 0.17826 0.18470 0.19208 0.19346 0.19637 0.20083 0.21134 0.21556 0.21797 0.22463 0.23509 0.24182 0.25367 0.25676 0.26298 0.26631 0.27137 0.28119 0.28873 0.29119 0.29618 0.30020 0.30589 0.31114 0.31209 0.32301 0.33037 0.33306 0.34078 0.34196 0.34543 0.34923 0.35257 0.35820 0.36554 0.37217 0.37352 0.37763 0.38413 0.38964 0.40065 0.40474 0.40975 0.41296 0.41944 0.42756 0.43781 0.44219 0.45886 0.47282 0.47692 0.48196 0.49584 0.50023 0.52161 0.52497 0.54132 0.54671 0.55960 0.57172 0.58401 0.60286 0.60936 0.61584 0.64491 0.64854 0.69000 0.69406 0.70824 0.71637 0.74253 0.76159 0.77593 0.78217 0.81741 0.82557 0.83529 0.84976 0.85596 0.86137 0.86205 0.89420 0.91593 0.91692 0.93946 0.94267 0.95090 0.96677 0.97545 0.98214 0.99367 1.00205 1.01052 1.02147 1.05451 1.05658 1.07505 1.08416 1.09366 1.10699 1.11504 1.11882 1.12981 1.14111 1.14363 1.14670 1.17592 1.19840 1.21394 1.22860 1.25672 1.26866 1.29403 1.30237 1.34508 1.38622 1.46101 1.50410 1.65388 1.73935 1.74960 5.87120 5.90705 5.93450 8.83964 22.22469 22.44803 22.45880 22.51310 22.54300 22.56199 22.57740 22.58587 22.61866 22.62514 22.62723 22.64966 22.67782 22.69989 22.72998 22.77190 31.50682 41.52832 41.53502 41.56823 217.74375</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">Cl O O O 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.026758 -0.291538 -0.195575 -0.202831 -0.398281 -0.492708 -0.316377 -0.234716 0.596190 0.069094 0.335410 0.289669 -0.135279 -0.624765 0.007561 -0.685347 -0.693015 -0.375439 -0.374024 -0.232650 -0.222388 0.237876 0.202888 0.242107 0.274715 0.197266 0.182933 0.309230 0.175223 0.214806 0.218862 0.226652 0.200283 0.231187 0.223470 0.289343 0.296097 0.240184 0.240642</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O O 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="21">-0.026758 -0.291538 -0.195575 -0.202831 -0.089051 -0.051944 0.200445 0.145482 0.596190 0.244317 0.335410 0.289669 -0.135279 -0.624765 0.007561 -0.025026 -0.038076 -0.086095 -0.077926 0.007534 0.018254</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">1.19260110e+00 -8.60148270e-01 -2.47930654e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.75619984e+02 1.29834799e+01 2.22294601e+02 -5.10606097e+01 2.10246580e+01 1.50702528e+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">-5.4453 -0.0022 -0.0013 -0.0008 3.7620 4.8398 7.3929 17.5739 19.6436</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">5.2344 17.3941 19.5540 43.8800 64.0792 78.9026 111.3223 119.6378 131.8841 152.0481 177.2570 184.0773 195.7581 212.9723 232.1988 251.1838 273.7676 278.2057 315.9806 317.6265 351.9959 370.4997 373.5530 404.6093 414.2456 432.1404 454.7134 456.9463 484.4597 511.2444 519.5270 581.4794 628.2236 653.6856 680.6631 701.1331 729.0770 748.0727 794.8721 803.1636 815.1738 839.5266 853.0531 882.7401 900.2202 918.4496 933.0266 935.5919 944.8078 974.2534 994.5509 1011.8809 1012.7909 1042.0468 1070.7745 1081.6906 1095.6902 1106.0155 1117.3033 1147.1629 1152.6012 1171.5348 1178.0828 1199.2024 1214.3206 1234.2690 1266.2571 1281.3042 1298.6742 1313.3774 1326.8770 1329.7264 1357.7568 1372.9430 1388.6673 1393.1953 1393.5668 1400.1185 1437.3670 1443.5988 1456.3432 1456.6094 1464.5794 1470.3789 1473.2574 1474.0140 1482.2049 1489.8037 1524.7292 1548.7043 1577.8858 1602.4011 1610.9278 2919.3553 2924.7533 2966.9372 2983.7425 2986.9365 2991.9524 3012.7558 3065.4953 3077.9601 3086.5074 3087.3666 3093.8010 3099.3820 3137.6814 3152.7274 3163.5958 3172.9677 3456.7620</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.4987 4.7350 3.0831 5.5375 9.5330 5.0681 3.8887 3.9111 5.1639 3.5329 3.5194 2.0175 1.5844 3.8226 1.5133 1.7476 5.9772 7.0763 2.6182 9.4329 3.8563 3.5564 6.4443 3.1069 3.9363 3.6877 7.0239 2.5006 3.4011 2.9679 3.8604 5.3479 1.6399 5.7300 4.3602 7.4708 2.9207 2.0816 8.4360 1.7270 2.1279 5.0503 3.1265 2.4270 2.7492 1.2217 1.7765 1.3961 2.9298 2.7123 1.3942 2.9792 1.3652 2.0106 2.8333 2.7235 2.4959 2.4779 1.9883 2.0528 2.2299 1.0897 1.8765 1.2318 1.2112 2.1903 2.6504 1.2681 2.4487 1.1809 1.3664 1.4554 1.4783 1.2609 1.7624 2.3365 1.4709 9.5817 2.1067 1.3322 1.1028 1.1953 1.0554 2.2908 1.0504 1.1760 1.0777 1.0600 10.7962 10.6320 5.0800 6.5647 6.4205 1.0673 1.0713 1.1023 1.0362 1.0683 1.0357 1.0649 1.0960 1.0989 1.1006 1.0989 1.0995 1.1002 1.0863 1.0903 1.0946 1.1003 1.0749</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0001 0.0008 0.0007 0.0063 0.0231 0.0186 0.0284 0.0330 0.0529 0.0481 0.0652 0.0403 0.0358 0.1022 0.0481 0.0650 0.2639 0.3227 0.1540 0.5607 0.2815 0.2876 0.5298 0.2997 0.3980 0.4057 0.8557 0.3076 0.4703 0.4570 0.6139 1.0654 0.3813 1.4426 1.1902 2.1638 0.9147 0.6863 3.1404 0.6564 0.8331 2.0972 1.3405 1.1143 1.3127 0.6072 0.9112 0.7200 1.5409 1.5168 0.8125 1.7972 0.8251 1.2863 1.9140 1.8775 1.7654 1.7859 1.4624 1.5916 1.7454 0.8812 1.5344 1.0437 1.0523 1.9660 2.5038 1.2266 2.4332 1.2001 1.4174 1.5162 1.6057 1.4003 2.0024 2.6720 1.6830 11.0668 2.5644 1.6357 1.3781 1.4942 1.3338 2.9180 1.3432 1.5054 1.3950 1.3861 14.7879 15.0246 7.4519 9.9314 9.8169 5.3594 5.3996 5.7168 5.4353 5.6153 5.4625 5.6948 6.0684 6.1338 6.1776 6.1715 6.2003 6.2267 6.3009 6.3850 6.4543 6.5265 7.5679</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.3268 0.2419 1.0661 0.6730 4.8328 0.6527 3.6931 6.5323 1.2915 0.7371 1.2575 0.8308 1.5486 0.3407 2.3155 2.0293 0.2018 0.3707 0.4327 3.1736 0.9655 6.5442 17.0338 7.3871 3.4335 0.6704 5.1205 1.6515 0.9353 7.6564 6.0510 10.1445 116.3360 7.4832 23.8004 0.8157 28.3178 11.5990 77.6044 38.8143 2.9805 0.8560 3.7489 2.8244 8.8021 2.1610 0.1604 0.8633 15.8701 64.0713 3.8191 29.0133 0.3213 9.6815 54.9500 1.9892 17.2272 11.6000 92.2132 27.0158 31.2145 8.1692 13.2956 4.1426 13.3945 82.6146 173.2433 1.8318 30.1429 41.3738 27.8796 8.2150 4.9712 24.0230 28.8646 113.5031 27.8575 3.5269 12.1785 7.9769 18.2492 18.2662 5.9585 0.9922 13.1802 19.4937 0.8137 30.9336 99.6585 469.5016 167.1363 62.8244 75.2543 30.5170 87.7124 70.5915 22.9523 59.4871 16.8143 19.3712 28.7373 34.8659 8.6331 12.6366 65.4815 31.4143 4.6704 6.2674 1.3389 27.0097 56.6310</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">17 8 8 8 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 1</array>
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               <property>
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                        y3="0.335349"
                        z3="-0.182174"/>
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                        x3="0.322156"
                        y3="0.90814"
                        z3="-2.054574"/>
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                        z3="-0.177736"/>
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                        id="a26"
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                        z3="-0.101375"/>
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                        id="a27"
                        x3="-3.325917"
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                        id="a29"
                        x3="-5.909322"
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                        z3="1.090661"/>
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                        id="a30"
                        x3="-4.792731"
                        y3="1.210344"
                        z3="3.114174"/>
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                        id="a31"
                        x3="-3.882594"
                        y3="-0.219181"
                        z3="2.55876"/>
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                        id="a32"
                        x3="-3.288241"
                        y3="1.4246"
                        z3="2.1642"/>
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                        x3="-6.09618"
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                        z3="1.382535"/>
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                        z3="-0.350754"/>
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                        x3="-4.589559"
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                        z3="0.431621"/>
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                        id="a36"
                        x3="2.296243"
                        y3="2.439315"
                        z3="-2.08469"/>
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                        id="a37"
                        x3="4.749508"
                        y3="0.1176"
                        z3="1.626505"/>
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                        id="a38"
                        x3="4.570228"
                        y3="3.285633"
                        z3="-1.369845"/>
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                        id="a39"
                        x3="5.798966"
                        y3="2.124461"
                        z3="0.488025"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.6290999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18ClNO3/c1-10(2)21-9-5-8-18-14-13(17)15(19)11-6-3-4-7-12(11)16(14)20/h3-4,6-7,10,18H,5,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,21,20,6,19,18,7,8,10,12,11,14,9,15,13,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:39ClOO1O1NCCCC3CC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s6;s5;s2;;s11;s3s9s11;s1s9;s4s12s14;s10;s10;s11;s12;s18;s19s20;s6;s6;s7;s7;s8;s8;s5;s10;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
