<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049530</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="1.1382"
                        y3="4.7543"
                        z3="-0.5830"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.5044"
                        y3="-0.5193"
                        z3="-0.6562"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2816"
                        y3="-0.3859"
                        z3="-0.6386"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1330"
                        y3="-0.3916"
                        z3="-0.1112"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9806"
                        y3="0.9428"
                        z3="0.6468"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0546"
                        y3="-0.4469"
                        z3="-1.2026"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.0260"
                        y3="1.0965"
                        z3="1.7439"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.5131"
                        y3="-0.4292"
                        z3="0.4142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.4202"
                        y3="0.8934"
                        z3="1.1715"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9785"
                        y3="0.7759"
                        z3="-0.4107"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0171"
                        y3="-1.4827"
                        z3="-0.2599"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7003"
                        y3="-1.7689"
                        z3="-1.3969"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2102"
                        y3="0.4161"
                        z3="0.1365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2345"
                        y3="-1.0117"
                        z3="0.2320"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.6144"
                        y3="2.1066"
                        z3="-0.6460"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.6988"
                        y3="-2.8445"
                        z3="-0.3151"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1260"
                        y3="1.4373"
                        z3="0.4660"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.1834"
                        y3="-1.9484"
                        z3="0.6932"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.5386"
                        y3="3.1001"
                        z3="-0.3120"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.6549"
                        y3="-3.7528"
                        z3="0.1474"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.7765"
                        y3="2.7727"
                        z3="0.2360"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.8795"
                        y3="-3.3136"
                        z3="0.6445"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.9568"
                        y3="-1.2098"
                        z3="0.6023"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.0923"
                        y3="1.7878"
                        z3="-0.0410"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0189"
                        y3="1.0120"
                        z3="1.1587"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.1656"
                        y3="0.3728"
                        z3="-1.9221"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.1025"
                        y3="-1.3687"
                        z3="-1.7899"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.9487"
                        y3="2.0885"
                        z3="2.2028"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.8419"
                        y3="0.3594"
                        z3="2.5352"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.4065"
                        y3="-1.2653"
                        z3="1.1182"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.5194"
                        y3="-0.4956"
                        z3="-0.0178"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.1587"
                        y3="0.9097"
                        z3="1.9811"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.6662"
                        y3="1.7232"
                        z3="0.4970"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.1221"
                        y3="-1.7785"
                        z3="-2.3255"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7465"
                        y3="-1.8754"
                        z3="-1.7075"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.4317"
                        y3="-2.6483"
                        z3="-0.8008"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.3264"
                        y3="2.3703"
                        z3="-1.1148"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.2534"
                        y3="-3.1996"
                        z3="-0.6943"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.0953"
                        y3="1.1976"
                        z3="0.8941"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.1430"
                        y3="-1.6214"
                        z3="1.0837"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.4377"
                        y3="-4.8175"
                        z3="0.1196"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.4908"
                        y3="3.5513"
                        z3="0.4938"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.6082"
                        y3="-4.0377"
                        z3="0.9993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.6696999999998</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/C19H21ClN2/c1-21-11-5-4-6-15(21)13-22-18-8-3-2-7-16(18)17-10-9-14(20)12-19(17)22/h2-3,7-10,12,15H,4-6,11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,22,20,7,9,5,18,16,21,17,8,15,6,19,4,14,13,11,10,1,2,3/CRV:2.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,16.3,17.3,18.3,19.3/rA:43ClNNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s7s8;s3;s3;s2;s10;s11s13;s10;s11;s13;s14;s1s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19858.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=000049530.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000049530</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 14 14 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">3 2 2 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="46">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 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">19 4 8 12 6 10 11 5 6 23 7 24 25 26 27 9 28 29 9 30 31 32 33 13 15 14 16 34 35 36 14 17 18 19 37 20 38 21 39 22 40 21 22 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.7234 1.4812 1.4736 1.4658 1.4516 1.3738 1.3738 1.5422 1.5353 1.0998 1.5232 1.0952 1.0916 1.0963 1.094 1.5208 1.0957 1.097 1.5269 1.0982 1.0971 1.0959 1.0973 1.395 1.3995 1.3949 1.3996 1.0939 1.0965 1.0958 1.4312 1.4107 1.4109 1.3974 1.0837 1.3975 1.0847 1.3994 1.0864 1.3995 1.0864 1.3928 1.3927 1.087 1.0876 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">4 4 8 6 6 10 2 2 2 5 5 6 4 4 4 7 7 24 3 3 3 4 4 26 5 5 5 9 9 28 2 2 2 9 9 30 7 7 7 8 8 32 3 3 13 3 3 14 2 2 2 34 34 35 10 10 14 11 11 13 10 10 19 11 11 20 13 13 21 14 14 22 1 1 15 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">8 12 12 10 11 11 5 6 23 6 23 23 7 24 25 24 25 25 4 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 13 15 15 14 16 16 34 35 36 35 36 36 14 17 17 13 18 18 19 37 37 20 38 38 21 39 39 22 40 40 15 21 21 22 41 41 19 42 42 20 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">111.176 112.5297 109.1301 124.5357 124.4962 110.968 110.2995 112.6845 108.8378 108.1285 107.9995 108.7747 111.9316 110.4151 111.8626 107.7262 105.0984 109.5978 111.6441 108.4673 106.5155 111.6224 112.4081 105.8567 110.1592 110.1566 109.6683 110.0732 109.6108 107.1204 111.814 110.6504 109.7636 109.6104 107.6694 107.1799 110.9863 109.739 109.6276 109.7716 109.6658 106.9642 107.1484 130.1069 122.7447 107.1499 130.1042 122.746 111.4564 110.6989 112.1171 105.2478 108.9754 108.0597 107.3663 118.5616 134.0722 107.3675 118.5592 134.0733 117.6292 122.0018 120.3016 117.6292 122.1381 120.2316 119.3577 120.7654 119.8769 119.3563 120.7795 119.8642 119.4175 119.603 120.9796 120.9789 119.4357 119.5853 120.7273 118.6954 120.5773 120.7303 119.5365 119.7332</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="129">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">8 8 8 12 12 12 4 4 4 12 12 12 4 4 4 8 8 8 10 10 10 11 11 11 6 6 11 11 6 6 10 10 2 2 2 6 6 6 23 23 23 2 2 2 5 5 5 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 10 10 17 17 10 10 14 14 11 11 13 13 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 40 1 1 15 15 16 16 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">4 4 4 4 4 4 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">5 6 23 5 6 23 9 30 31 9 30 31 34 35 36 34 35 36 4 26 27 4 26 27 13 15 13 15 14 16 14 16 7 24 25 7 24 25 7 24 25 3 26 27 3 26 27 3 26 27 9 28 29 9 28 29 9 28 29 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 14 17 14 17 19 37 19 37 13 18 13 18 20 38 20 38 11 18 11 18 21 39 21 39 22 40 22 40 1 21 1 21 22 41 22 41 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-57.6775 -178.6205 60.6372 179.5583 58.6154 -62.127 58.8566 -63.6351 178.2769 -176.4418 61.0664 -57.0216 -68.4024 174.8166 54.0674 167.6919 50.9109 -69.8383 -89.9117 33.4885 147.0345 89.9966 -146.6032 -33.0572 179.8848 -0.1287 -0.0342 179.9522 -179.8765 0.1079 0.0426 -179.973 55.6188 -64.3865 173.2716 179.2454 59.2401 -63.1018 -63.2086 176.7861 54.4442 -177.1808 61.2264 -57.548 60.6443 -60.9485 -179.7228 -56.4023 -177.9951 63.2305 -53.3446 -174.9612 67.3793 68.2211 -53.3954 -171.0549 -174.9734 63.41 -54.2495 53.0952 174.5995 -68.2019 174.7613 -63.7345 53.4642 -67.6632 53.841 171.0396 -56.4484 -177.9335 64.8263 66.6352 -54.8499 -172.0901 -177.096 61.4189 -55.8213 0.0121 179.9899 -179.9756 0.0023 -179.9551 -2.9348 0.0295 177.0498 -0.0335 179.9639 179.9806 -0.0219 -179.9642 -0.345 0.018 179.6373 0.0133 -179.9836 -179.9596 0.0435 -0.0302 179.9953 179.9404 -0.0341 0.0148 -179.9929 -179.9886 0.0037 179.9738 -0.0338 2.9005 -177.1071 -0.0073 179.8984 -179.6342 0.2716 0.0261 -179.9844 -179.9992 -0.0096 -0.005 -179.981 -179.9973 0.0267 179.9991 0.0097 0.0067 -179.9827 0.0012 179.9772 -179.9044 0.0716</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15931 NPrTT= 79925 LenC2= 14160 LenP2D= 44942.</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= 270 RedAO= T EigKep= 3.67D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 8 out of a maximum of 258</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="123">0.00171 0.00569 0.00688 0.00820 0.00925 0.01050 0.01581 0.01825 0.01872 0.01956 0.01975 0.02014 0.02020 0.02041 0.02057 0.02066 0.02103 0.02108 0.02133 0.02134 0.02135 0.02142 0.02146 0.02157 0.02169 0.02196 0.02310 0.03143 0.04035 0.04170 0.04478 0.04778 0.04917 0.05083 0.05236 0.05533 0.05654 0.06013 0.06249 0.06952 0.07101 0.07492 0.07873 0.07923 0.08225 0.09047 0.09365 0.09637 0.10731 0.12018 0.12727 0.14237 0.15729 0.15930 0.15974 0.15989 0.16000 0.16000 0.16000 0.16005 0.16019 0.16031 0.16132 0.16716 0.20243 0.20680 0.21714 0.22019 0.22558 0.22616 0.22983 0.24456 0.24681 0.24992 0.25003 0.25645 0.26380 0.27364 0.28629 0.29291 0.29609 0.29789 0.31220 0.33465 0.33833 0.33991 0.34002 0.34027 0.34061 0.34104 0.34130 0.34150 0.34162 0.34219 0.34328 0.34458 0.34540 0.34760 0.35107 0.35173 0.35214 0.35234 0.35271 0.35435 0.35622 0.36231 0.38325 0.38537 0.39342 0.39621 0.41190 0.41361 0.42127 0.44112 0.44833 0.45253 0.45688 0.46038 0.46219 0.46447 0.47206 0.49261 0.51624</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.63935132D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00181571 0.00000140 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="259">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 R41 R42 R43 R44 R45 R46 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
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                     </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">0.000068 0.000010 0.009133 0.001816</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.275857e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">19 4 8 12 6 10 11 5 6 23 7 24 25 26 27 9 28 29 9 30 31 32 33 13 15 14 16 34 35 36 14 17 18 19 37 20 38 21 39 22 40 21 22 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8295 1.4939 1.4919 1.4821 1.4678 1.4069 1.411 1.5465 1.5579 1.1247 1.5421 1.1084 1.1048 1.1046 1.1045 1.5424 1.106 1.1098 1.5382 1.1229 1.1062 1.1068 1.1071 1.4404 1.4126 1.4381 1.4118 1.1028 1.1041 1.1204 1.4568 1.4134 1.4142 1.4051 1.0925 1.4118 1.0948 1.4113 1.0951 1.411 1.0957 1.4169 1.4234 1.0958 1.0931 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">4 4 8 6 6 10 2 2 2 5 5 6 4 4 4 7 7 24 3 3 3 4 4 26 5 5 5 9 9 28 2 2 2 9 9 30 7 7 7 8 8 32 3 3 13 3 3 14 2 2 2 34 34 35 10 10 14 11 11 13 10 10 19 11 11 20 13 13 21 14 14 22 1 1 15 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">8 12 12 10 11 11 5 6 23 6 23 23 7 24 25 24 25 25 4 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 13 15 15 14 16 16 34 35 36 35 36 36 14 17 17 13 18 18 19 37 37 20 38 38 21 39 39 22 40 40 15 21 21 22 41 41 19 42 42 20 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">111.6882 113.6118 109.8592 126.7012 124.8243 108.4486 110.4666 109.6874 109.9829 110.383 108.1403 108.135 112.0851 108.4199 108.9929 109.0259 110.5755 107.6164 113.8405 109.2307 107.4073 108.2888 110.5603 107.3173 109.487 110.1941 109.7512 110.9097 109.506 106.9558 112.2049 110.7969 107.6358 108.8661 110.034 107.1767 110.0171 111.0354 109.7252 109.254 109.0533 107.7031 109.0066 129.1701 121.8225 109.0517 129.1885 121.7561 111.3963 108.8292 113.1303 107.0878 108.3984 107.763 106.7896 119.4594 133.7506 106.7036 119.5275 133.7674 116.4222 122.7142 120.8631 117.6514 121.7573 120.5912 119.6371 120.7726 119.5902 119.0122 120.646 120.3415 118.099 118.2612 123.6392 121.333 119.292 119.3747 119.0192 121.0346 119.9462 120.7187 119.8745 119.4068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">8 8 8 12 12 12 4 4 4 12 12 12 4 4 4 8 8 8 10 10 10 11 11 11 6 6 11 11 6 6 10 10 2 2 2 6 6 6 23 23 23 2 2 2 5 5 5 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 10 10 17 17 10 10 14 14 11 11 13 13 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 40 1 1 15 15 16 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">4 4 4 4 4 4 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">5 6 23 5 6 23 9 30 31 9 30 31 34 35 36 34 35 36 4 26 27 4 26 27 13 15 13 15 14 16 14 16 7 24 25 7 24 25 7 24 25 3 26 27 3 26 27 3 26 27 9 28 29 9 28 29 9 28 29 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 14 17 14 17 19 37 19 37 13 18 13 18 20 38 20 38 11 18 11 18 21 39 21 39 22 40 22 40 1 21 1 21 22 41 22 41 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-55.9371 -177.8332 63.3593 179.1139 57.2178 -61.5897 57.8846 -64.0287 179.0849 -175.1053 62.9815 -53.9049 -67.7599 174.3978 54.651 166.3161 48.4737 -71.273 -101.4782 19.687 135.7751 80.5884 -158.2464 -42.1583 -178.2256 1.4501 -0.0139 179.6618 178.2709 -1.0273 0.0176 -179.2806 55.4928 -64.9009 178.2283 176.978 56.5843 -60.2864 -64.9131 174.6932 57.8224 177.0145 55.3258 -61.9835 55.0683 -66.6204 176.0704 -63.0438 175.2675 57.9582 -55.1361 -177.3807 65.0886 64.9049 -57.3396 -174.8703 -176.9706 60.7849 -56.7459 54.8798 175.9521 -65.1014 176.6955 -62.2322 56.7143 -65.4946 55.5777 174.5242 -57.1037 -179.2381 63.284 65.9042 -56.2302 -173.708 -176.9155 60.9501 -56.5278 0.005 179.795 -179.6991 0.0909 -179.541 0.7251 0.0981 -179.6358 -0.0142 -179.6248 179.3461 -0.2645 179.2045 -0.9224 -0.0153 179.8578 0.0056 179.5363 -179.7412 -0.2105 -0.155 179.9283 179.5666 -0.3501 0.2797 -179.9003 -179.2038 0.6162 -179.9373 -0.2337 -0.1981 179.5055 0.2768 -179.9123 -179.5979 0.213 0.0296 179.9838 179.9473 -0.0985 -0.0252 179.9517 -179.8458 0.131 179.8774 -0.0773 0.1743 -179.7805 -0.2625 179.7606 179.9268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.1382"
                                 y3="4.7543"
                                 z3="-0.5830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.5044"
                                 y3="-0.5193"
                                 z3="-0.6562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.2816"
                                 y3="-0.3859"
                                 z3="-0.6386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.1330"
                                 y3="-0.3916"
                                 z3="-0.1112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.9806"
                                 y3="0.9428"
                                 z3="0.6468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0546"
                                 y3="-0.4469"
                                 z3="-1.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.0260"
                                 y3="1.0965"
                                 z3="1.7439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.5131"
                                 y3="-0.4292"
                                 z3="0.4142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.4202"
                                 y3="0.8934"
                                 z3="1.1715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9785"
                                 y3="0.7759"
                                 z3="-0.4107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0171"
                                 y3="-1.4827"
                                 z3="-0.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7003"
                                 y3="-1.7689"
                                 z3="-1.3969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2102"
                                 y3="0.4161"
                                 z3="0.1365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.2345"
                                 y3="-1.0117"
                                 z3="0.2320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.6144"
                                 y3="2.1066"
                                 z3="-0.6460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.6988"
                                 y3="-2.8445"
                                 z3="-0.3151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.1260"
                                 y3="1.4373"
                                 z3="0.4660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.1834"
                                 y3="-1.9484"
                                 z3="0.6932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.5386"
                                 y3="3.1001"
                                 z3="-0.3120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.6549"
                                 y3="-3.7528"
                                 z3="0.1474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.7765"
                                 y3="2.7727"
                                 z3="0.2360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.8795"
                                 y3="-3.3136"
                                 z3="0.6445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.9568"
                                 y3="-1.2098"
                                 z3="0.6023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.0923"
                                 y3="1.7878"
                                 z3="-0.0410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.0189"
                                 y3="1.0120"
                                 z3="1.1587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.1656"
                                 y3="0.3728"
                                 z3="-1.9221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.1025"
                                 y3="-1.3687"
                                 z3="-1.7899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.9487"
                                 y3="2.0885"
                                 z3="2.2028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.8419"
                                 y3="0.3594"
                                 z3="2.5352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.4065"
                                 y3="-1.2653"
                                 z3="1.1182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.5194"
                                 y3="-0.4956"
                                 z3="-0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.1587"
                                 y3="0.9097"
                                 z3="1.9811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.6662"
                                 y3="1.7232"
                                 z3="0.4970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.1221"
                                 y3="-1.7785"
                                 z3="-2.3255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.7465"
                                 y3="-1.8754"
                                 z3="-1.7075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4317"
                                 y3="-2.6483"
                                 z3="-0.8008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.3264"
                                 y3="2.3703"
                                 z3="-1.1148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.2534"
                                 y3="-3.1996"
                                 z3="-0.6943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.0953"
                                 y3="1.1976"
                                 z3="0.8941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.1430"
                                 y3="-1.6214"
                                 z3="1.0837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.4377"
                                 y3="-4.8175"
                                 z3="0.1196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.4908"
                                 y3="3.5513"
                                 z3="0.4938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.6082"
                                 y3="-4.0377"
                                 z3="0.9993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.6696999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21ClN2/c1-21-11-5-4-6-15(21)13-22-18-8-3-2-7-16(18)17-10-9-14(20)12-19(17)22/h2-3,7-10,12,15H,4-6,11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,22,20,7,9,5,18,16,21,17,8,15,6,19,4,14,13,11,10,1,2,3/CRV:2.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,16.3,17.3,18.3,19.3/rA:43ClNNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s7s8;s3;s3;s2;s10;s11s13;s10;s11;s13;s14;s1s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 7.026375 0.000000 5.211383 3.788390 0.000000 6.115851 1.481239 2.471533 0.000000 5.076106 2.481433 2.921514 1.542210 0.000000 5.678447 2.511039 1.451636 1.535304 2.491791 0.000000 6.011200 2.932602 4.337515 2.540332 1.523192 3.866570 0.000000 7.733064 1.473550 4.909115 2.437690 2.889644 3.817798 2.511440 0.000000 6.991468 2.484934 5.198076 2.920245 2.495876 4.331284 1.520751 1.526894 0.000000 3.985330 4.672709 1.373822 3.336793 3.146813 2.501168 4.558630 5.682464 5.627000 0.000000 6.246537 4.639952 1.373806 3.337026 3.961232 2.500701 5.197513 5.669866 6.104014 2.263958 0.000000 8.162454 1.465781 4.282900 2.450798 3.806231 2.963978 4.304628 2.394895 3.768657 5.416620 4.860920 0.000000 4.526239 5.844656 2.227887 4.424604 4.254483 3.632751 5.519463 6.781918 6.727648 1.394980 2.277293 6.485334 0.000000 5.925610 5.828064 2.227866 4.424632 4.664675 3.632527 5.865425 6.775146 6.985492 2.277304 1.394944 6.200687 1.431197 0.000000 2.699750 4.884667 2.514631 3.751696 3.124066 3.100924 4.470396 5.817694 5.488384 1.399535 3.632398 5.848076 2.452891 3.622072 0.000000 7.616207 4.815578 2.514642 3.751984 4.737940 3.100089 5.800439 5.790462 6.510456 3.632447 1.399593 4.656102 3.622124 2.452927 4.962863 0.000000 4.006774 7.003558 3.554548 5.597778 5.133671 4.879739 6.292557 7.863991 7.598598 2.412013 3.674342 7.768429 1.410712 2.616702 2.827126 4.983496 0.000000 7.123041 6.970644 3.554651 5.597749 5.918453 4.879468 6.995144 7.849963 8.131379 3.674505 2.412080 7.196253 2.616848 1.410859 4.983597 2.827172 3.393800 0.000000 1.723409 6.216943 3.720069 5.070792 4.237689 4.483198 5.392283 7.043181 6.525151 2.392772 4.612671 7.233964 2.802865 4.205605 1.397406 6.003627 2.426938 5.403994 0.000000 8.554017 6.141634 3.720183 5.070772 5.959440 4.482507 6.926424 7.011542 7.716398 4.612821 2.392914 5.915986 4.205735 2.802985 6.003723 1.397513 5.403960 2.426946 6.869266 0.000000 2.698430 7.147237 4.119005 5.851199 5.113442 5.206988 6.225144 7.963805 7.496627 2.763736 4.631397 8.077217 2.425729 3.823018 2.428228 6.014440 1.399408 4.760608 1.392800 6.621781 0.000000 8.344453 7.089013 4.119085 5.851010 6.460458 5.206428 7.452019 7.938724 8.441694 4.631550 2.763814 7.060254 3.823178 2.425886 6.014535 2.428238 4.760638 1.399463 6.621816 1.392713 6.100863 0.000000 6.823082 2.110848 2.688695 1.099809 2.153191 2.157231 2.786657 2.679438 3.288735 3.685805 3.108367 2.710938 4.497156 4.212287 4.378108 3.250550 5.732414 5.193789 5.623967 4.440513 6.196661 5.274235 0.000000 4.419278 2.774024 3.273759 2.180910 1.095249 2.723971 2.129685 3.313996 2.772945 3.254294 4.518015 4.132099 4.519355 5.160710 2.791753 5.415124 5.254575 6.506247 3.870272 6.691431 4.975135 7.156325 3.068844 0.000000 4.657404 3.437507 2.622158 2.196351 1.091649 2.775860 2.092379 3.852372 3.403391 2.551150 3.518700 4.631890 3.439052 3.941922 2.668850 4.471596 4.223850 5.161394 3.614405 5.556550 4.284449 5.845745 2.475002 1.786990 0.000000 5.128180 2.805054 2.077832 2.190783 2.754700 1.096316 4.174253 4.160199 4.520377 2.654051 3.312094 3.359675 3.954205 4.256485 2.793366 4.050859 5.025337 5.580463 4.164527 5.409124 5.094808 6.044817 3.082729 2.529730 3.149830 0.000000 6.630873 2.788526 2.051127 2.198792 3.471541 1.094043 4.718560 4.168082 4.989401 3.291210 2.616601 2.657663 4.227353 3.918048 4.041530 2.756393 5.553641 4.987061 5.397200 4.127992 6.025123 5.056210 2.545132 3.741904 3.790642 1.747650 0.000000 5.618712 3.909387 4.962968 3.488676 2.161245 4.648937 1.095732 3.461972 2.158044 4.896550 5.877579 5.329379 5.803513 6.353019 4.561981 6.631634 6.351576 7.495205 5.242463 7.716125 6.092155 8.098080 3.797927 2.420430 2.443998 4.810184 5.594849 0.000000 6.699217 3.375804 4.514945 2.840770 2.155980 4.220866 1.096980 2.813084 2.153106 4.842237 5.108600 4.552793 5.592914 5.740599 5.011861 5.561092 6.407752 6.709929 5.899726 6.544692 6.532745 7.056918 2.642327 3.039578 2.375704 4.762109 4.971753 1.763996 0.000000 8.359029 2.125746 5.083107 2.728292 3.314048 4.158260 2.806311 1.098200 2.159401 5.958377 5.600166 2.660462 6.897214 6.704666 6.300123 5.532839 8.029195 7.632420 7.513082 6.623494 8.287292 7.583253 2.504049 4.002585 4.082104 4.736056 4.402744 3.814382 2.663740 0.000000 8.497325 2.113845 5.835154 3.389284 3.877344 4.619585 3.443169 1.097120 2.133541 6.632781 6.615044 2.613873 7.784711 7.775071 6.692502 6.653700 8.872041 8.851829 7.926599 7.880814 8.920098 8.883765 3.686017 4.118187 4.889940 4.830740 4.838558 4.268154 3.797083 1.766771 0.000000 7.810666 3.425507 6.175619 3.902046 3.446995 5.368421 2.153965 2.159775 1.095947 6.588159 6.991864 4.551122 7.612285 7.836487 6.454681 7.326449 8.438610 8.911681 7.410127 8.457335 8.335679 9.177986 4.079894 3.776607 4.221937 5.609642 5.988681 2.514522 2.444876 2.457850 2.469934 0.000000 6.636643 2.776411 5.497146 3.355501 2.800698 4.543306 2.153548 2.159426 1.097285 5.795165 6.568911 4.088347 7.008805 7.427622 5.416473 7.092716 7.797505 8.668066 6.407018 8.370490 7.520861 9.073516 3.994299 2.630319 3.774447 4.464283 5.243064 2.448061 3.056514 3.063408 2.432292 1.762638 0.000000 7.991492 2.125629 4.046003 2.793731 4.188444 2.703446 4.983460 3.355808 4.588368 5.196762 4.635426 1.093940 6.269859 5.985144 5.645897 4.447172 7.561256 6.992907 7.041097 5.729993 7.878336 6.869981 3.202086 4.358661 4.934571 2.935765 2.129222 5.957286 5.317474 3.711082 3.566281 5.470006 4.755276 0.000000 8.935721 2.118266 5.351911 3.402972 4.597302 3.990697 4.868724 2.578290 4.007663 6.441018 5.955573 1.096517 7.552945 7.296712 6.761831 5.703440 8.813305 8.285650 8.136676 6.924103 9.054146 8.109020 3.682475 4.820896 5.517897 4.233592 3.679982 5.851071 5.159684 2.910739 2.314370 4.640308 4.220923 1.740686 0.000000 8.702293 2.135143 4.351248 2.693486 4.134880 3.264691 4.545725 2.751373 4.172618 5.597070 4.630661 1.095822 6.488460 5.987567 6.245315 4.163584 7.829453 6.817730 7.614914 5.290794 8.306861 6.508668 2.492650 4.695772 4.801983 3.939488 2.835642 5.629580 4.530234 2.558415 3.099306 4.835376 4.724223 1.782446 1.774311 0.000000 2.848038 4.319697 2.862354 3.449508 2.806665 2.911117 4.133107 5.263411 4.916055 2.177299 4.169107 5.347500 3.437876 4.450843 1.083705 5.374448 3.910049 5.851387 2.157619 6.558281 3.408016 6.758672 4.292290 2.147267 2.737396 2.312141 3.877913 4.238200 4.867644 5.903481 6.031919 5.921915 4.674452 5.147259 6.157479 5.909977 0.000000 8.075485 4.213604 2.864653 3.428960 4.684148 2.911640 5.664681 5.200859 6.131564 4.171643 2.179592 3.797587 4.453408 3.440143 5.376911 1.084700 5.853843 3.911809 6.560765 2.157799 6.761222 3.408877 2.922678 5.355606 4.664459 3.886083 2.296411 6.604683 5.458616 4.926958 5.958190 6.935855 6.717586 3.593018 4.792497 3.227517 5.586227 0.000000 4.855551 7.943967 4.404651 6.505990 6.086267 5.798448 7.172538 8.773901 8.525446 3.405110 4.241585 8.649866 2.176764 2.963437 3.913420 5.416359 1.086401 3.281652 3.407477 5.569522 2.157144 4.678824 6.519865 6.285630 5.124403 6.023981 6.388026 7.219718 7.177780 8.854191 9.805149 9.322069 8.786229 8.444753 9.715404 8.620868 4.996232 6.385106 0.000000 7.242670 7.919887 4.404905 6.506026 6.653156 5.798419 7.695285 8.763426 8.925263 4.241973 3.405253 8.227544 2.963834 2.177039 5.416721 3.913455 3.281995 1.086394 5.569869 3.407369 4.679106 2.157051 6.132595 7.194898 5.795311 6.418170 5.986377 8.081334 7.404002 8.556982 9.789929 9.681602 9.441005 8.026768 9.320865 7.872861 6.382994 4.998033 2.825771 0.000000 9.602224 6.595509 4.642253 5.691376 6.718911 5.202107 7.585405 7.399729 8.248386 5.637216 3.382575 6.163828 5.290332 3.889941 7.014779 2.151201 6.487902 3.407084 7.929997 1.086984 7.708247 2.148493 4.977060 7.491107 6.410747 6.155073 4.689672 8.442338 7.137954 6.911585 8.191394 8.931881 8.954372 6.000484 7.087918 5.409586 7.503350 2.477873 6.621489 4.296882 0.000000 2.853320 8.174663 5.204117 6.894898 6.063324 6.286815 7.075131 8.939415 8.373030 3.851314 5.659365 9.142822 3.405448 4.740021 3.414671 7.025371 2.145425 5.511892 2.159625 7.539257 1.087614 6.893711 7.235758 5.879366 5.218001 6.133636 7.107749 6.821116 7.379609 9.271292 9.890543 9.165368 8.359343 8.949060 10.106825 9.382539 4.307362 7.810587 2.462837 5.246920 8.625083 0.000000 9.268432 8.106102 5.204289 6.891200 7.494286 6.283623 8.421820 8.906129 9.423407 5.663406 3.850637 8.018940 4.747121 3.410642 7.030098 3.408223 5.522006 2.153910 7.546585 2.149949 6.903325 1.086834 6.254906 8.216713 6.850907 7.125746 6.090476 9.053821 7.955958 8.481495 9.843477 10.114308 10.094849 7.839338 9.044519 7.398039 7.811079 4.299145 5.258964 2.476215 2.468406 7.606723 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2721614 0.2286397 0.1368887</array>
                  </module>
               </module>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  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="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="270">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7509 -2.5029 0.4507</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0875</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.7655 -139.8933 -139.1488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1939 3.9571 2.9327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5037 -4.6241 -3.8796 2.1939 3.9571 2.9327</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.9779 -153.2648 2.4805 2.1688 -37.5609 33.5230 -1.6116 -28.9947 8.9117 -7.4966</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5152.7050 -4525.3805 -695.2857 -60.5209 88.4470 -207.0493 45.6536 2.2417 44.0248 -1598.6857 -1037.8860 -898.7749 28.6917 60.2840 -33.0155</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.435999"
                                 y3="4.878095"
                                 z3="-1.042328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.541944"
                                 y3="-0.444332"
                                 z3="-0.695484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.2751"
                                 y3="-0.302681"
                                 z3="-0.60032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.195589"
                                 y3="-0.447491"
                                 z3="-0.048151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.064098"
                                 y3="0.741434"
                                 z3="0.932141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.087643"
                                 y3="-0.374806"
                                 z3="-1.140953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.188228"
                                 y3="0.749563"
                                 z3="1.987798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.639506"
                                 y3="-0.460512"
                                 z3="0.314857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.558625"
                                 y3="0.734325"
                                 z3="1.280249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.07573"
                                 y3="0.848833"
                                 z3="-0.489191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.018149"
                                 y3="-1.409485"
                                 z3="-0.137906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.735951"
                                 y3="-1.546369"
                                 z3="-1.667334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.357175"
                                 y3="0.478546"
                                 z3="0.05456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.319501"
                                 y3="-0.960475"
                                 z3="0.278124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.769888"
                                 y3="2.184636"
                                 z3="-0.831881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.6441"
                                 y3="-2.769064"
                                 z3="-0.068994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.34073"
                                 y3="1.473522"
                                 z3="0.255687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.253997"
                                 y3="-1.897893"
                                 z3="0.775984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.783656"
                                 y3="3.133317"
                                 z3="-0.615965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.596366"
                                 y3="-3.686308"
                                 z3="0.425912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.056356"
                                 y3="2.814132"
                                 z3="-0.081285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.886889"
                                 y3="-3.25845"
                                 z3="0.847129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.051236"
                                 y3="-1.39894"
                                 z3="0.533983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.109304"
                                 y3="1.682881"
                                 z3="0.34892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.073755"
                                 y3="0.697481"
                                 z3="1.419863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.277595"
                                 y3="0.514147"
                                 z3="-1.768589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.134978"
                                 y3="-1.259306"
                                 z3="-1.800753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.091463"
                                 y3="1.636293"
                                 z3="2.64176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.09752"
                                 y3="-0.144379"
                                 z3="2.639127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.618143"
                                 y3="-1.411554"
                                 z3="0.911569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.600027"
                                 y3="-0.440367"
                                 z3="-0.233408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.384118"
                                 y3="0.666846"
                                 z3="2.014491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.693667"
                                 y3="1.671846"
                                 z3="0.707088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.092981"
                                 y3="-1.418598"
                                 z3="-2.554104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.782037"
                                 y3="-1.53037"
                                 z3="-2.020075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.538139"
                                 y3="-2.558748"
                                 z3="-1.230019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.198844"
                                 y3="2.48258"
                                 z3="-1.239696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.347348"
                                 y3="-3.110568"
                                 z3="-0.383549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.321757"
                                 y3="1.216198"
                                 z3="0.668816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.249974"
                                 y3="-1.57571"
                                 z3="1.099552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.334899"
                                 y3="-4.748574"
                                 z3="0.489637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.799976"
                                 y3="3.601912"
                                 z3="0.06498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.599893"
                                 y3="-3.99661"
                                 z3="1.229659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.6696999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21ClN2/c1-21-11-5-4-6-15(21)13-22-18-8-3-2-7-16(18)17-10-9-14(20)12-19(17)22/h2-3,7-10,12,15H,4-6,11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,22,20,7,9,5,18,16,21,17,8,15,6,19,4,14,13,11,10,1,2,3/CRV:2.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,16.3,17.3,18.3,19.3/rA:43ClNNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s7s8;s3;s3;s2;s10;s11s13;s10;s11;s13;s14;s1s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 7.295783 0.000000 5.327616 3.820857 0.000000 6.522169 1.493895 2.535777 0.000000 5.767251 2.497845 2.985040 1.546546 0.000000 5.828505 2.495369 1.467841 1.557897 2.548956 0.000000 6.899994 2.958125 4.449744 2.561906 1.542123 3.932651 0.000000 8.200881 1.491876 5.001581 2.470764 2.908339 3.839591 2.523732 0.000000 7.648576 2.515232 5.289312 2.957242 2.518709 4.374941 1.542351 1.538233 0.000000 4.082978 4.799765 1.406891 3.546337 3.448223 2.569489 4.932207 5.918176 5.906775 0.000000 6.366023 4.694344 1.411015 3.355831 3.907903 2.551671 5.183987 5.754529 6.140643 2.286202 0.000000 8.271242 1.482099 4.332875 2.490382 3.845309 2.943326 4.351011 2.434046 3.816622 5.502480 4.995934 0.000000 4.626852 6.017796 2.318236 4.647123 4.515187 3.744894 5.878975 7.064214 7.028231 1.440443 2.322648 6.647659 0.000000 6.050874 5.964131 2.320330 4.555836 4.747650 3.737034 6.015172 6.977040 7.154385 2.325798 1.438127 6.387220 1.456771 0.000000 2.782573 5.051928 2.546602 4.041829 3.636769 3.177530 5.067219 6.129712 5.912491 1.412567 3.668916 5.909396 2.493190 3.677654 0.000000 7.749421 4.829061 2.549807 3.667965 4.545350 3.143327 5.594450 5.778689 6.415804 3.667703 1.411778 4.820220 3.673807 2.489669 5.013677 0.000000 4.111443 7.207918 3.644959 5.868000 5.495972 4.997740 6.793498 8.211464 7.999747 2.464812 3.723039 7.930772 1.413438 2.639650 2.880575 5.037535 0.000000 7.247440 7.103722 3.648663 5.699197 5.939071 4.984404 7.069638 8.036547 8.259535 3.726931 2.464295 7.413012 2.640493 1.414178 5.042129 2.878279 3.412428 0.000000 1.829454 6.416222 3.752608 5.383214 4.787792 4.563650 6.097663 7.418830 7.040974 2.395015 4.631586 7.312379 2.797559 4.224413 1.405112 6.036213 2.437043 5.423329 0.000000 8.690826 6.178201 3.774630 5.009350 5.767163 4.541478 6.708858 7.021694 7.625996 4.655748 2.415813 6.115114 4.250029 2.823992 6.060784 1.411765 5.449370 2.463478 6.901296 0.000000 2.794478 7.384604 4.209430 6.182411 5.616241 5.335255 6.894808 8.372963 8.010450 2.819869 4.690035 8.225870 2.441775 3.862614 2.487487 6.082039 1.411260 4.793448 1.416872 6.681657 0.000000 8.478119 7.185319 4.201562 5.876614 6.365420 5.297620 7.366976 8.047260 8.459641 4.683569 2.807339 7.288056 3.856670 2.434416 6.076837 2.471615 4.790337 1.411009 6.649245 1.423355 6.145479 0.000000 7.351649 2.155244 2.810742 1.124710 2.177131 2.186955 2.832383 2.761848 3.375609 3.984632 3.142081 2.775932 4.815484 4.400120 4.760919 3.083125 6.115700 5.334137 6.047325 4.306824 6.649513 5.285917 0.000000 4.971333 2.769164 3.244826 2.168777 1.108382 2.738172 2.172804 3.316205 2.786809 3.397427 4.425007 4.139965 4.635354 5.158164 3.152110 5.251257 5.454850 6.462919 4.264963 6.524271 5.305549 7.044637 3.087918 0.000000 5.462489 3.445342 2.626952 2.173600 1.104801 2.776288 2.190036 3.908525 3.487860 2.878834 3.352912 4.653272 3.699090 3.945450 3.268180 4.145438 4.630899 5.087237 4.271146 5.228298 4.877651 5.627088 2.476941 1.786139 0.000000 5.189903 2.682818 2.107824 2.174251 2.822090 1.104648 4.220946 4.073469 4.484312 2.699447 3.410268 3.209282 4.066533 4.393478 2.803595 4.166655 5.132934 5.729583 4.190448 5.542501 5.188454 6.198177 3.091968 2.557640 3.200217 0.000000 6.697226 2.771153 2.084345 2.203532 3.512113 1.104499 4.754420 4.170802 5.018814 3.324407 2.724623 2.620164 4.319427 4.042828 4.053143 2.905766 5.632873 5.129373 5.405302 4.278857 6.092352 5.213758 2.511975 3.771852 3.768970 1.779470 0.000000 6.676803 3.958424 5.060084 3.518574 2.186103 4.729558 1.106037 3.493924 2.195409 5.271474 5.821702 5.395645 6.141793 6.450465 5.222728 6.380421 6.862429 7.499096 6.051498 7.430733 6.826269 7.932206 3.838936 2.494778 2.538807 4.899031 5.652278 0.000000 7.702672 3.377441 4.679064 2.850757 2.183214 4.287389 1.109770 2.807114 2.180252 5.309318 5.123586 4.573705 6.068089 5.965271 5.694651 5.312495 7.053328 6.847472 6.720475 6.283004 7.350076 6.980103 2.664632 3.092004 2.508177 4.813911 4.980679 1.780684 0.000000 8.945951 2.162485 5.240156 2.778353 3.340497 4.213326 2.805950 1.122943 2.178134 6.284240 5.733166 2.728952 7.277499 6.981091 6.708434 5.522276 8.491024 7.888314 7.998265 6.635547 8.817035 7.729210 2.594560 4.023229 4.155608 4.695831 4.417273 3.822785 2.627258 0.000000 8.856978 2.109321 5.888183 3.409482 3.906142 4.603209 3.488046 1.106165 2.180729 6.803910 6.689437 2.598877 8.015259 7.953056 6.915535 6.666257 9.156381 9.029783 8.211963 7.922051 9.249209 9.007602 3.755218 4.127036 4.951276 4.685221 4.802487 4.344191 3.821205 1.793954 0.000000 8.578623 3.460099 6.309039 3.957646 3.492789 5.431534 2.197610 2.171207 1.106844 6.930454 7.066328 4.601154 7.987766 8.062809 6.948188 7.244709 8.936839 9.095538 8.023700 8.378586 8.957942 9.229314 4.191358 3.811936 4.351293 5.585566 6.026719 2.567014 2.505352 2.474450 2.515073 0.000000 7.135356 2.787810 5.504246 3.361900 2.798383 4.539543 2.181095 2.168809 1.107111 5.949318 6.544728 4.112421 7.180817 7.503176 5.699282 6.986827 8.049511 8.712815 6.770678 8.267611 7.873323 9.043908 4.054891 2.609088 3.815914 4.374791 5.248351 2.512226 3.095018 3.091096 2.483438 1.787750 0.000000 7.902245 2.145981 4.050495 2.833401 4.228267 2.666060 5.033773 3.397147 4.635241 5.175255 4.768593 1.102768 6.333126 6.125876 5.556178 4.686715 7.592885 7.183546 6.946791 6.001081 7.864170 7.121256 3.259126 4.360544 4.934317 2.765531 2.103969 6.027384 5.347270 3.786430 3.553568 5.520005 4.769530 0.000000 8.982671 2.114675 5.394215 3.427948 4.611275 3.969474 4.878665 2.572318 4.008852 6.505202 6.099125 1.104074 7.701181 7.485876 6.785053 5.897800 8.954428 8.516505 8.174951 7.163445 9.169187 8.367768 3.741358 4.804229 5.527011 4.065022 3.663688 5.883748 5.144582 2.938624 2.247085 4.633356 4.207067 1.774990 0.000000 8.948962 2.180940 4.475171 2.767067 4.211761 3.283666 4.628359 2.828824 4.264642 5.783444 4.824238 1.120395 6.755000 6.256270 6.420070 4.345496 8.110817 7.112938 7.816531 5.511500 8.583402 6.788601 2.582196 4.746160 4.868069 3.852635 2.790961 5.726129 4.581879 2.658733 3.119640 4.933452 4.794326 1.803138 1.796951 0.000000 2.906916 4.476527 2.896739 3.740599 3.350767 2.994055 4.728264 5.549586 5.330498 2.203843 4.224119 5.378329 3.496352 4.527744 1.092486 5.446178 3.972776 5.930735 2.177798 6.637184 3.471047 6.843684 4.652257 2.610187 3.320437 2.306113 3.897800 4.914177 5.508947 6.270759 6.223263 6.385428 4.964946 5.032185 6.141532 6.046980 0.000000 8.211763 4.172716 2.884209 3.258905 4.417713 2.933614 5.347383 5.092464 5.940226 4.208702 2.195132 3.946828 4.515321 3.488953 5.430323 1.094778 5.918143 3.973007 6.601613 2.182826 6.839490 3.463629 2.583558 5.159278 4.275652 3.990270 2.460893 6.262216 5.049583 4.775319 5.894332 6.737100 6.553737 3.887488 4.984146 3.346963 5.660242 0.000000 4.966398 8.152083 4.504789 6.764444 6.408892 5.921838 7.639197 9.123644 8.914440 3.465923 4.296374 8.832668 2.186555 2.983215 3.975643 5.472827 1.095128 3.293805 3.430447 5.614386 2.171931 4.702458 6.890005 6.455902 5.472174 6.147078 6.480961 7.682761 7.796086 9.321256 10.099505 9.814104 9.027013 8.503393 9.881945 8.923774 5.067738 6.452047 0.000000 7.359193 8.075652 4.506639 6.643446 6.727904 5.912038 7.843642 8.993457 9.108257 4.298644 3.464625 8.451717 2.982393 2.186317 5.475549 3.973905 3.291907 1.095659 5.585756 3.456885 4.699980 2.180213 6.329010 7.184865 5.797594 6.568695 6.124508 8.160396 7.642294 8.871628 10.004414 9.933877 9.523097 8.203223 9.555697 8.188282 6.460169 5.068604 2.825851 0.000000 9.748328 6.611702 4.698632 5.590426 6.472185 5.259028 7.275484 7.356054 8.088317 5.688254 3.412280 6.373394 5.343886 3.919677 7.080611 2.169731 6.541602 3.448379 7.971696 1.095825 7.777138 2.181042 4.763184 7.296981 6.027142 6.294517 4.849862 8.061688 6.742792 6.837575 8.196135 8.763398 8.809806 6.321330 7.353393 5.612401 7.591610 2.505089 6.673224 4.351634 0.000000 2.905712 8.417493 5.302190 7.235832 6.581920 6.415402 7.788974 9.369663 8.919986 3.912552 5.735314 9.289559 3.440523 4.801314 3.463302 7.111036 2.185709 5.572385 2.179178 7.622620 1.093144 6.964916 7.711367 6.219558 5.833068 6.219164 7.173993 7.615470 8.260531 9.834444 10.236655 9.836808 8.733810 8.920649 10.214632 9.668438 4.352660 7.903092 2.515653 5.299115 8.717084 0.000000 9.413010 8.205528 5.296054 6.914959 7.390425 6.380460 8.317423 9.012688 9.431104 5.727492 3.902416 8.258986 4.790849 3.429714 7.103990 3.453995 5.562205 2.174875 7.585572 2.180922 6.957026 1.095255 6.258364 8.101065 6.626738 7.288780 6.252619 8.859902 7.853765 8.620894 9.971256 10.152647 10.059206 8.109104 9.322010 7.685633 7.906201 4.355253 5.292353 2.510037 2.498656 7.689867 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2725192 0.2035478 0.1303546</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= 258 258 260 260 260 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15931 NPrTT= 79925 LenC2= 14037 LenP2D= 44308.</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= 270 RedAO= T EigKep= 4.08D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 258 259 259 259 259 MxSgAt= 43 MxSgA2= 43.</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">-1304.54625587761</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.65984983175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113593954139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.90162395575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241774124004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.90103071371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000593242040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93575276551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034722051797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93716527665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001412511141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93726818059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102903944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93728214196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013961364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784278602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000560644065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784217849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000607527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784344966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001271163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784378114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784382117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784382206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784382221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784382228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.93784382225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1304.93784382</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.300743858885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.874090940403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.359213436473e+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=679441641.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241116 IEndB=      241116 NGot=  4160749568 MDV=  3491259048</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3491259048 LenY=  3491185707</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=  36585 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">-6.88839219e-01 -9.84697371e-01 1.77323885e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">17 7 7 6 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010632097 0.043818855 -0.007446926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001806593 0.004715499 -0.007355265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037886321 0.002777666 -0.018287654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698280 0.015783350 -0.002906675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007908529 -0.001722298 0.011909328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405284 -0.005569384 -0.006657962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004517250 0.000147030 0.001224581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004833703 0.012549758 -0.001200422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004041747 0.001154353 0.003320791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007775628 0.010889962 -0.005473267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010480038 -0.012516650 -0.002545847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001307401 0.003623022 -0.010376934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034132072 0.013493635 0.014083530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034263097 -0.012310244 0.015256979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050532 0.003898112 -0.008207652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006745847 -0.002431442 -0.002389469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000103570 -0.006435430 0.000327051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003921730 0.006528912 0.001330589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003358327 -0.034247680 -0.000136180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013402027 -0.010179186 -0.005534378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021631668 0.000401579 0.009916360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018082271 0.002428413 0.007581296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005358416 -0.011493294 0.009098097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001073511 0.002741987 -0.006471136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009924929 -0.001013756 -0.004491712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005268639 0.005516446 -0.001939446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003337549 -0.006164191 -0.002932656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001700944 0.005728421 0.003681717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001221300 -0.005285446 0.006058654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001412074 -0.010923567 0.010556000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003690049 -0.003171474 -0.005719737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006647729 -0.000978142 0.004343005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257846 0.003629667 -0.005434687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005188566 -0.000618242 -0.004466073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005847495 0.001255217 0.001321645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003370860 -0.013419597 0.006707259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004991304 0.001866932 -0.001016829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006300877 -0.001565076 -0.002382557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005422471 -0.000733142 0.002241097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005671635 0.002384896 0.002265880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652014 -0.005796168 -0.000375149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602190 0.005042770 0.000576826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003951236 -0.003802072 0.001947924</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043818855</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009944306</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">-1304.96104090661</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96106590247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024995866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96106568569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000216781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96106605704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000371349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96106606795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96106607027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96106607037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96106607040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1304.96106607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.299267257829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.791239134826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.318690033962e+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=679441641.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241116 IEndB=      241116 NGot=  4160749568 MDV=  3491259048</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3491259048 LenY=  3491185707</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=  36585 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="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-100.696554 -14.050638 -13.996175 -9.963953 -9.951479 -9.945786 -9.945002 -9.935986 -9.920033 -9.917665 -9.917498 -9.915820 -9.914580 -9.912450 -9.911312 -9.910345 -9.908750 -9.908660 -9.902773 -9.892930 -9.892124 -9.891721 -9.175587 -7.001280 -6.987633 -6.987351 -0.911789 -0.846757 -0.801823 -0.776733 -0.757961 -0.725276 -0.718560 -0.697341 -0.689688 -0.669849 -0.646839 -0.634462 -0.622764 -0.578404 -0.562402 -0.558398 -0.546294 -0.528798 -0.520034 -0.495703 -0.475636 -0.465993 -0.454723 -0.443143 -0.423397 -0.419882 -0.412582 -0.409319 -0.398630 -0.396820 -0.393517 -0.387858 -0.385251 -0.382705 -0.373218 -0.364776 -0.352184 -0.347518 -0.340869 -0.336432 -0.332803 -0.329367 -0.324310 -0.310368 -0.304971 -0.301421 -0.295650 -0.285277 -0.282460 -0.275149 -0.267833 -0.263492 -0.244253 -0.233836 -0.195087 -0.185069 -0.171077 -0.064729 -0.037583 -0.016060 -0.011230 -0.003667 0.062031 0.066967 0.081174 0.088285 0.093063 0.094194 0.103848 0.107760 0.110287 0.111910 0.121547 0.124693 0.128179 0.130046 0.130791 0.135577 0.138542 0.142574 0.154651 0.157822 0.165569 0.168327 0.174011 0.177713 0.179581 0.187538 0.191808 0.196249 0.199750 0.202550 0.211233 0.216551 0.221167 0.227523 0.232560 0.238184 0.243685 0.246804 0.257092 0.261909 0.271155 0.273788 0.276487 0.283129 0.285753 0.289036 0.293311 0.305002 0.313753 0.316918 0.326758 0.329016 0.332734 0.341442 0.346085 0.349510 0.356309 0.361783 0.362556 0.368904 0.369483 0.370229 0.378633 0.384460 0.387269 0.393208 0.397275 0.404405 0.405121 0.407563 0.414214 0.425414 0.430339 0.437246 0.444332 0.448915 0.454570 0.462357 0.468417 0.472864 0.482649 0.492824 0.503406 0.506475 0.520899 0.525974 0.528959 0.546832 0.558983 0.568542 0.584846 0.588556 0.602603 0.607188 0.616371 0.631795 0.639671 0.644856 0.662415 0.674607 0.682976 0.700965 0.717527 0.742935 0.766120 0.776386 0.785725 0.799368 0.805033 0.843900 0.849336 0.853272 0.876818 0.901646 0.912288 0.931016 0.939824 0.948590 0.962251 0.967316 0.981742 0.990198 0.995774 0.999080 1.004694 1.036552 1.039775 1.049613 1.074228 1.081532 1.088998 1.115206 1.121048 1.137832 1.148590 1.155612 1.157619 1.164597 1.180230 1.185495 1.192041 1.211476 1.218750 1.244074 1.261640 1.289014 1.299471 1.315575 1.343525 1.380253 1.408177 1.431603 1.466273 1.504702 1.558121 1.620623 5.881475 5.916259 5.919036 8.830547 22.265391 22.442777 22.470369 22.525895 22.573096 22.575568 22.577213 22.580332 22.612879 22.626123 22.639240 22.663323 22.678880 22.683778 22.689090 22.710052 22.733562 22.776603 22.812695 31.551840 31.569617 217.735036</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">137.016887 22.044928 22.049431 15.956659 15.953222 15.956951 15.953074 15.959051 15.958357 15.953546 15.957188 15.954557 15.952408 15.951966 15.955103 15.954622 15.955015 15.956288 15.956195 15.958086 15.957521 15.956590 21.398095 20.479163 20.497491 20.497442 1.793415 1.683877 1.942352 1.578398 2.074427 1.550043 1.553896 1.680631 1.640873 1.617174 1.898683 1.568194 1.508739 1.527216 1.489704 1.568207 1.558591 1.400348 1.499974 1.182237 1.171511 1.620108 1.384260 1.101879 1.332709 1.163841 1.309706 1.271645 1.222189 1.178379 1.060350 1.426856 1.197656 1.333382 1.579285 1.202787 1.240968 1.186129 1.337647 1.385545 1.188105 1.456357 1.263208 1.512551 1.308127 1.373656 1.292545 1.217732 1.372124 1.371732 1.423383 2.389694 1.547570 1.169004 1.451373 1.489010 1.643809 1.437061 1.490757 1.620991 2.644977 1.540256 1.199442 1.366459 1.342901 1.532480 1.320054 1.421811 1.055203 1.200869 1.219248 1.144946 1.263494 1.335952 1.409373 1.460311 1.242829 1.452288 1.330424 1.335293 1.259124 1.247178 1.229848 1.332986 1.395555 1.240702 1.420868 1.558152 1.334633 1.373292 1.391948 1.612722 1.244700 1.390091 1.121959 1.373284 1.396981 1.473782 1.382425 1.704581 1.530961 1.454188 1.457369 1.438574 1.549767 1.509559 1.539470 1.675121 1.451801 1.602043 1.364588 1.682865 1.645024 1.429903 1.666043 1.647709 1.848301 2.352873 1.575241 1.993115 1.596022 1.767365 1.806041 2.196155 1.816960 1.649559 1.764109 1.858104 1.807853 2.078068 1.719042 1.786233 1.748951 1.979696 2.085917 2.131625 2.152700 2.091060 2.355908 2.223075 1.680398 2.085764 1.820279 1.967461 1.908899 2.023105 2.031081 2.213502 2.145853 2.202878 2.021204 2.132343 2.477241 1.957632 2.940697 1.988984 2.351155 2.362355 2.670577 2.237320 2.559285 2.383480 2.854359 3.019188 2.968058 2.260781 2.353763 2.455089 2.718627 2.378794 2.567325 2.954184 2.412394 2.583316 2.611736 2.940396 2.818386 2.898828 2.738644 2.912904 2.921809 2.963550 2.918508 2.902789 3.024656 2.917030 2.991365 2.869295 2.669663 2.977731 2.890384 2.732497 2.866594 3.053295 2.739626 2.654508 2.747769 2.842793 2.690547 2.726965 2.767089 2.716827 2.994100 2.864951 2.848291 2.985477 2.840668 2.805282 2.748106 2.939068 2.884093 3.057006 2.739092 2.990626 2.921184 3.127528 4.148683 4.024316 16.519537 16.517811 16.577251 34.869904 57.409456 57.406284 57.408940 57.408704 57.404198 57.401816 57.410139 57.402474 57.403740 57.412429 57.388451 57.402713 57.394287 57.387800 57.384798 57.402791 57.393551 57.386263 57.382408 80.071126 80.071167 561.941446</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.299267257829D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3603.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-17T05:43:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl N N C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.014646 -0.076147 -0.179961 0.009052 -0.403081 -0.601475 -0.463947 -0.401394 -0.384494 0.243449 0.196098 -0.665468 0.179347 0.186784 -0.255683 -0.364818 -0.404388 -0.409872 -0.224310 -0.233881 -0.235549 -0.255119 0.222807 0.197237 0.243867 0.261063 0.239511 0.223005 0.199922 0.182524 0.218312 0.198164 0.210161 0.233676 0.231028 0.195325 0.273317 0.242549 0.242030 0.237016 0.229248 0.249368 0.229374</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="78">-9.94579 -9.94500 -9.93599 -9.92003 -9.91767 -9.91750 -9.91582 -9.91458 -9.91245 -9.91131 -9.91034 -9.90875 -9.90866 -9.90277 -9.89293 -9.89212 -9.89172 -9.17559 -7.00128 -6.98763 -6.98735 -0.91179 -0.84676 -0.80182 -0.77673 -0.75796 -0.72528 -0.71856 -0.69734 -0.68969 -0.66985 -0.64684 -0.63446 -0.62276 -0.57840 -0.56240 -0.55840 -0.54629 -0.52880 -0.52003 -0.49570 -0.47564 -0.46599 -0.45472 -0.44314 -0.42340 -0.41988 -0.41258 -0.40932 -0.39863 -0.39682 -0.39352 -0.38786 -0.38525 -0.38270 -0.37322 -0.36478 -0.35218 -0.34752 -0.34087 -0.33643 -0.33280 -0.32937 -0.32431 -0.31037 -0.30497 -0.30142 -0.29565 -0.28528 -0.28246 -0.27515 -0.26783 -0.26349 -0.24425 -0.23384 -0.19509 -0.18507 -0.17108</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.06473 -0.03758 -0.01606 -0.01123 -0.00367 0.06203 0.06697 0.08117 0.08829 0.09306 0.09419 0.10385 0.10776 0.11029 0.11191 0.12155 0.12469 0.12818 0.13005 0.13079 0.13558 0.13854 0.14257 0.15465 0.15782 0.16557 0.16833 0.17401 0.17771 0.17958 0.18754 0.19181 0.19625 0.19975 0.20255 0.21123 0.21655 0.22117 0.22752 0.23256 0.23818 0.24368 0.24680 0.25709 0.26191 0.27116 0.27379 0.27649 0.28313 0.28575 0.28904 0.29331 0.30500 0.31375 0.31692 0.32676 0.32902 0.33273 0.34144 0.34609 0.34951 0.35631 0.36178 0.36256 0.36890 0.36948 0.37023 0.37863 0.38446 0.38727 0.39321 0.39728 0.40440 0.40512 0.40756 0.41421 0.42541 0.43034 0.43725 0.44433 0.44892 0.45457 0.46236 0.46842 0.47286 0.48265 0.49282 0.50341 0.50648 0.52090 0.52597 0.52896 0.54683 0.55898 0.56854 0.58485 0.58856 0.60260 0.60719 0.61637 0.63180 0.63967 0.64486 0.66242 0.67461 0.68298 0.70096 0.71753 0.74293 0.76612 0.77639 0.78572 0.79937 0.80503 0.84390 0.84934 0.85327 0.87682 0.90165 0.91229 0.93102 0.93982 0.94859 0.96225 0.96732 0.98174 0.99020 0.99577 0.99908 1.00469 1.03655 1.03977 1.04961 1.07423 1.08153 1.08900 1.11521 1.12105 1.13783 1.14859 1.15561 1.15762 1.16460 1.18023 1.18549 1.19204 1.21148 1.21875 1.24407 1.26164 1.28901 1.29947 1.31558 1.34353 1.38025 1.40818 1.43160 1.46627 1.50470 1.55812 1.62062 5.88147 5.91626 5.91904 8.83055 22.26539 22.44278 22.47037 22.52590 22.57310 22.57557 22.57721 22.58033 22.61288 22.62612 22.63924 22.66332 22.67888 22.68378 22.68909 22.71005 22.73356 22.77660 22.81269 31.55184 31.56962 217.73504</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="270">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     </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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl N N C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.072547 -0.089040 -0.228439 -0.005001 -0.397062 -0.557209 -0.431937 -0.379970 -0.377622 0.250143 0.194853 -0.640288 0.188993 0.189626 -0.301831 -0.342572 -0.388526 -0.396499 -0.117366 -0.235805 -0.260026 -0.251674 0.202458 0.195561 0.228675 0.249732 0.241094 0.219803 0.194143 0.174547 0.211163 0.195797 0.206257 0.235040 0.224257 0.188960 0.267476 0.238742 0.240970 0.235566 0.222958 0.252109 0.224493</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">-7.83067112e-01 -1.20548564e+00 2.32822922e-01</array>
                  </module>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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               </property>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.6513382,-5.5206761,-3.1306621,1.0319995,3.7195422,2.5252759</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H21Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7830671 -1.2054856 0.2328229</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        y3="4.8780954"
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.6696999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21ClN2/c1-21-11-5-4-6-15(21)13-22-18-8-3-2-7-16(18)17-10-9-14(20)12-19(17)22/h2-3,7-10,12,15H,4-6,11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,22,20,7,9,5,18,16,21,17,8,15,6,19,4,14,13,11,10,1,2,3/CRV:2.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,16.3,17.3,18.3,19.3/rA:43ClNNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s7s8;s3;s3;s2;s10;s11s13;s10;s11;s13;s14;s1s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049530</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-May-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H21ClN2)]</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="1.4360"
                        y3="4.8781"
                        z3="-1.04233"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.54194"
                        y3="-0.44433"
                        z3="-0.69548"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2751"
                        y3="-0.30268"
                        z3="-0.60032"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.19559"
                        y3="-0.44749"
                        z3="-0.04815"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0641"
                        y3="0.74143"
                        z3="0.93214"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08764"
                        y3="-0.37481"
                        z3="-1.14095"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.18823"
                        y3="0.74956"
                        z3="1.9878"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.63951"
                        y3="-0.46051"
                        z3="0.31486"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.55863"
                        y3="0.73433"
                        z3="1.28025"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.07573"
                        y3="0.84883"
                        z3="-0.48919"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.01815"
                        y3="-1.40949"
                        z3="-0.13791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.73595"
                        y3="-1.54637"
                        z3="-1.66733"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.35718"
                        y3="0.47855"
                        z3="0.05456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3195"
                        y3="-0.96048"
                        z3="0.27812"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.76989"
                        y3="2.18464"
                        z3="-0.83188"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.6441"
                        y3="-2.76906"
                        z3="-0.06899"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.34073"
                        y3="1.47352"
                        z3="0.25569"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2540"
                        y3="-1.89789"
                        z3="0.77598"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.78366"
                        y3="3.13332"
                        z3="-0.61597"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.59637"
                        y3="-3.68631"
                        z3="0.42591"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.05636"
                        y3="2.81413"
                        z3="-0.08129"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.88689"
                        y3="-3.25845"
                        z3="0.84713"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.05124"
                        y3="-1.39894"
                        z3="0.53398"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1093"
                        y3="1.68288"
                        z3="0.34892"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.07376"
                        y3="0.69748"
                        z3="1.41986"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2776"
                        y3="0.51415"
                        z3="-1.76859"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.13498"
                        y3="-1.25931"
                        z3="-1.80075"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.09146"
                        y3="1.63629"
                        z3="2.64176"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.09752"
                        y3="-0.14438"
                        z3="2.63913"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.61814"
                        y3="-1.41155"
                        z3="0.91157"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.60003"
                        y3="-0.44037"
                        z3="-0.23341"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38412"
                        y3="0.66685"
                        z3="2.01449"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.69367"
                        y3="1.67185"
                        z3="0.70709"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.09298"
                        y3="-1.4186"
                        z3="-2.5541"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.78204"
                        y3="-1.53037"
                        z3="-2.02007"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.53814"
                        y3="-2.55875"
                        z3="-1.23002"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.19884"
                        y3="2.48258"
                        z3="-1.2397"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.34735"
                        y3="-3.11057"
                        z3="-0.38355"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.32176"
                        y3="1.2162"
                        z3="0.66882"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.24997"
                        y3="-1.57571"
                        z3="1.09955"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.3349"
                        y3="-4.74857"
                        z3="0.48964"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.79998"
                        y3="3.60191"
                        z3="0.06498"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.59989"
                        y3="-3.99661"
                        z3="1.22966"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <formula concise="C 19 H 21 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.6696999999998</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/C19H21ClN2/c1-21-11-5-4-6-15(21)13-22-18-8-3-2-7-16(18)17-10-9-14(20)12-19(17)22/h2-3,7-10,12,15H,4-6,11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,22,20,7,9,5,18,16,21,17,8,15,6,19,4,14,13,11,10,1,2,3/CRV:2.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,16.3,17.3,18.3,19.3/rA:43ClNNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s7s8;s3;s3;s2;s10;s11s13;s10;s11;s13;s14;s1s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20883.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=000049530-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000049530</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 14 14 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">3 2 2 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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">0.000707 0.000127 0.078004 0.026092</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.868005e-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">1868.3207837184</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="1.435999"
                                 y3="4.878095"
                                 z3="-1.042328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.541944"
                                 y3="-0.444332"
                                 z3="-0.695484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.2751"
                                 y3="-0.302681"
                                 z3="-0.60032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.195589"
                                 y3="-0.447491"
                                 z3="-0.048151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.064098"
                                 y3="0.741434"
                                 z3="0.932141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.087643"
                                 y3="-0.374806"
                                 z3="-1.140953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.188228"
                                 y3="0.749563"
                                 z3="1.987798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.639506"
                                 y3="-0.460512"
                                 z3="0.314857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.558625"
                                 y3="0.734325"
                                 z3="1.280249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.07573"
                                 y3="0.848833"
                                 z3="-0.489191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.018149"
                                 y3="-1.409485"
                                 z3="-0.137906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.735951"
                                 y3="-1.546369"
                                 z3="-1.667334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.357175"
                                 y3="0.478546"
                                 z3="0.05456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.319501"
                                 y3="-0.960475"
                                 z3="0.278124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.769888"
                                 y3="2.184636"
                                 z3="-0.831881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.6441"
                                 y3="-2.769064"
                                 z3="-0.068994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.34073"
                                 y3="1.473522"
                                 z3="0.255687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.253997"
                                 y3="-1.897893"
                                 z3="0.775984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.783656"
                                 y3="3.133317"
                                 z3="-0.615965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.596366"
                                 y3="-3.686308"
                                 z3="0.425912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.056356"
                                 y3="2.814132"
                                 z3="-0.081285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.886889"
                                 y3="-3.25845"
                                 z3="0.847129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.051236"
                                 y3="-1.39894"
                                 z3="0.533983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.109304"
                                 y3="1.682881"
                                 z3="0.34892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.073755"
                                 y3="0.697481"
                                 z3="1.419863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.277595"
                                 y3="0.514147"
                                 z3="-1.768589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.134978"
                                 y3="-1.259306"
                                 z3="-1.800753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.091463"
                                 y3="1.636293"
                                 z3="2.64176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.09752"
                                 y3="-0.144379"
                                 z3="2.639127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.618143"
                                 y3="-1.411554"
                                 z3="0.911569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.600027"
                                 y3="-0.440367"
                                 z3="-0.233408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.384118"
                                 y3="0.666846"
                                 z3="2.014491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.693667"
                                 y3="1.671846"
                                 z3="0.707088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.092981"
                                 y3="-1.418598"
                                 z3="-2.554104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.782037"
                                 y3="-1.53037"
                                 z3="-2.020075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.538139"
                                 y3="-2.558748"
                                 z3="-1.230019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.198844"
                                 y3="2.48258"
                                 z3="-1.239696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.347348"
                                 y3="-3.110568"
                                 z3="-0.383549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.321757"
                                 y3="1.216198"
                                 z3="0.668816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.249974"
                                 y3="-1.57571"
                                 z3="1.099552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.334899"
                                 y3="-4.748574"
                                 z3="0.489637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.799976"
                                 y3="3.601912"
                                 z3="0.06498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.599893"
                                 y3="-3.99661"
                                 z3="1.229659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.6696999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21ClN2/c1-21-11-5-4-6-15(21)13-22-18-8-3-2-7-16(18)17-10-9-14(20)12-19(17)22/h2-3,7-10,12,15H,4-6,11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,22,20,7,9,5,18,16,21,17,8,15,6,19,4,14,13,11,10,1,2,3/CRV:2.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,16.3,17.3,18.3,19.3/rA:43ClNNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s7s8;s3;s3;s2;s10;s11s13;s10;s11;s13;s14;s1s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 7.295783 0.000000 5.327616 3.820857 0.000000 6.522169 1.493895 2.535777 0.000000 5.767250 2.497846 2.985039 1.546546 0.000000 5.828505 2.495370 1.467840 1.557897 2.548956 0.000000 6.899994 2.958125 4.449743 2.561905 1.542124 3.932651 0.000000 8.200880 1.491876 5.001581 2.470764 2.908340 3.839591 2.523732 0.000000 7.648576 2.515232 5.289312 2.957241 2.518709 4.374941 1.542351 1.538232 0.000000 4.082978 4.799765 1.406891 3.546336 3.448223 2.569488 4.932207 5.918175 5.906775 0.000000 6.366022 4.694344 1.411015 3.355831 3.907902 2.551671 5.183986 5.754529 6.140643 2.286201 0.000000 8.271242 1.482099 4.332875 2.490382 3.845310 2.943327 4.351011 2.434046 3.816622 5.502480 4.995934 0.000000 4.626852 6.017797 2.318236 4.647123 4.515187 3.744894 5.878976 7.064215 7.028231 1.440444 2.322648 6.647660 0.000000 6.050873 5.964131 2.320330 4.555836 4.747649 3.737033 6.015172 6.977040 7.154385 2.325798 1.438127 6.387220 1.456771 0.000000 2.782573 5.051928 2.546602 4.041829 3.636768 3.177529 5.067219 6.129711 5.912491 1.412567 3.668915 5.909396 2.493191 3.677653 0.000000 7.749421 4.829061 2.549807 3.667965 4.545350 3.143326 5.594450 5.778689 6.415804 3.667703 1.411778 4.820220 3.673808 2.489669 5.013678 0.000000 4.111443 7.207919 3.644960 5.868001 5.495972 4.997740 6.793498 8.211465 7.999747 2.464813 3.723040 7.930773 1.413439 2.639650 2.880576 5.037536 0.000000 7.247440 7.103722 3.648663 5.699197 5.939071 4.984404 7.069638 8.036547 8.259535 3.726932 2.464296 7.413012 2.640493 1.414178 5.042130 2.878279 3.412429 0.000000 1.829454 6.416222 3.752608 5.383214 4.787791 4.563650 6.097663 7.418831 7.040974 2.395015 4.631586 7.312380 2.797559 4.224412 1.405112 6.036213 2.437042 5.423329 0.000000 8.690825 6.178201 3.774629 5.009351 5.767163 4.541477 6.708858 7.021694 7.625995 4.655747 2.415812 6.115114 4.250028 2.823992 6.060783 1.411765 5.449369 2.463477 6.901295 0.000000 2.794477 7.384605 4.209431 6.182411 5.616241 5.335255 6.894808 8.372963 8.010450 2.819870 4.690036 8.225871 2.441776 3.862614 2.487488 6.082040 1.411260 4.793449 1.416872 6.681657 0.000000 8.478119 7.185319 4.201562 5.876615 6.365420 5.297620 7.366976 8.047260 8.459641 4.683569 2.807339 7.288056 3.856670 2.434417 6.076837 2.471615 4.790338 1.411009 6.649245 1.423354 6.145480 0.000000 7.351648 2.155244 2.810741 1.124710 2.177130 2.186955 2.832383 2.761848 3.375608 3.984631 3.142081 2.775932 4.815484 4.400120 4.760918 3.083125 6.115700 5.334137 6.047324 4.306824 6.649513 5.285917 0.000000 4.971331 2.769165 3.244826 2.168777 1.108383 2.738172 2.172805 3.316205 2.786809 3.397427 4.425007 4.139966 4.635354 5.158164 3.152110 5.251257 5.454851 6.462919 4.264963 6.524271 5.305549 7.044637 3.087919 0.000000 5.462489 3.445343 2.626951 2.173600 1.104800 2.776287 2.190036 3.908525 3.487860 2.878833 3.352911 4.653272 3.699090 3.945450 3.268180 4.145438 4.630899 5.087237 4.271146 5.228297 4.877650 5.627088 2.476940 1.786139 0.000000 5.189903 2.682818 2.107824 2.174251 2.822089 1.104648 4.220946 4.073469 4.484311 2.699447 3.410268 3.209282 4.066533 4.393477 2.803594 4.166654 5.132935 5.729582 4.190448 5.542500 5.188454 6.198177 3.091967 2.557640 3.200217 0.000000 6.697225 2.771153 2.084344 2.203532 3.512112 1.104498 4.754420 4.170803 5.018814 3.324406 2.724623 2.620165 4.319427 4.042828 4.053142 2.905766 5.632873 5.129373 5.405301 4.278857 6.092352 5.213758 2.511975 3.771852 3.768969 1.779469 0.000000 6.676803 3.958425 5.060084 3.518575 2.186104 4.729559 1.106038 3.493924 2.195409 5.271475 5.821702 5.395646 6.141794 6.450466 5.222729 6.380422 6.862430 7.499097 6.051499 7.430734 6.826270 7.932207 3.838937 2.494779 2.538808 4.899031 5.652278 0.000000 7.702672 3.377442 4.679064 2.850758 2.183215 4.287389 1.109770 2.807115 2.180252 5.309318 5.123586 4.573705 6.068090 5.965272 5.694651 5.312496 7.053329 6.847473 6.720476 6.283005 7.350076 6.980104 2.664632 3.092006 2.508178 4.813911 4.980679 1.780684 0.000000 8.945951 2.162485 5.240156 2.778353 3.340498 4.213327 2.805949 1.122944 2.178133 6.284240 5.733166 2.728952 7.277500 6.981091 6.708433 5.522277 8.491025 7.888314 7.998265 6.635547 8.817036 7.729210 2.594560 4.023229 4.155608 4.695831 4.417274 3.822785 2.627258 0.000000 8.856978 2.109321 5.888183 3.409482 3.906143 4.603210 3.488046 1.106165 2.180729 6.803910 6.689437 2.598877 8.015260 7.953056 6.915535 6.666257 9.156381 9.029784 8.211963 7.922052 9.249209 9.007602 3.755219 4.127037 4.951277 4.685221 4.802488 4.344192 3.821205 1.793954 0.000000 8.578622 3.460099 6.309039 3.957645 3.492789 5.431534 2.197609 2.171207 1.106844 6.930453 7.066328 4.601153 7.987766 8.062809 6.948188 7.244708 8.936839 9.095538 8.023700 8.378585 8.957941 9.229314 4.191358 3.811937 4.351293 5.585566 6.026719 2.567014 2.505352 2.474450 2.515072 0.000000 7.135355 2.787810 5.504245 3.361900 2.798383 4.539543 2.181094 2.168808 1.107111 5.949317 6.544727 4.112421 7.180817 7.503176 5.699282 6.986826 8.049511 8.712815 6.770678 8.267611 7.873322 9.043907 4.054890 2.609088 3.815914 4.374790 5.248351 2.512226 3.095017 3.091096 2.483438 1.787750 0.000000 7.902245 2.145980 4.050495 2.833401 4.228267 2.666060 5.033773 3.397147 4.635240 5.175255 4.768594 1.102768 6.333126 6.125876 5.556177 4.686716 7.592886 7.183546 6.946791 6.001082 7.864171 7.121256 3.259126 4.360544 4.934316 2.765531 2.103969 6.027385 5.347271 3.786431 3.553568 5.520004 4.769530 0.000000 8.982671 2.114675 5.394215 3.427948 4.611276 3.969475 4.878665 2.572318 4.008852 6.505202 6.099125 1.104073 7.701182 7.485876 6.785053 5.897800 8.954429 8.516505 8.174951 7.163445 9.169188 8.367768 3.741358 4.804229 5.527011 4.065023 3.663689 5.883749 5.144583 2.938625 2.247085 4.633355 4.207067 1.774990 0.000000 8.948961 2.180940 4.475170 2.767067 4.211761 3.283667 4.628359 2.828824 4.264641 5.783444 4.824238 1.120395 6.755000 6.256270 6.420070 4.345496 8.110818 7.112938 7.816532 5.511501 8.583402 6.788602 2.582196 4.746160 4.868068 3.852636 2.790962 5.726130 4.581879 2.658733 3.119640 4.933451 4.794325 1.803139 1.796951 0.000000 2.906916 4.476527 2.896740 3.740600 3.350767 2.994056 4.728264 5.549586 5.330498 2.203843 4.224119 5.378330 3.496353 4.527744 1.092486 5.446179 3.972776 5.930735 2.177798 6.637184 3.471047 6.843684 4.652257 2.610187 3.320437 2.306114 3.897800 4.914178 5.508948 6.270759 6.223264 6.385428 4.964946 5.032185 6.141532 6.046980 0.000000 8.211763 4.172716 2.884209 3.258906 4.417713 2.933614 5.347382 5.092464 5.940226 4.208701 2.195132 3.946828 4.515321 3.488953 5.430323 1.094778 5.918144 3.973007 6.601613 2.182826 6.839491 3.463629 2.583558 5.159278 4.275652 3.990270 2.460894 6.262216 5.049583 4.775319 5.894332 6.737099 6.553736 3.887489 4.984146 3.346963 5.660243 0.000000 4.966397 8.152084 4.504790 6.764444 6.408891 5.921838 7.639197 9.123644 8.914440 3.465924 4.296375 8.832668 2.186555 2.983215 3.975643 5.472827 1.095128 3.293806 3.430447 5.614385 2.171931 4.702459 6.890005 6.455902 5.472174 6.147077 6.480960 7.682761 7.796087 9.321256 10.099506 9.814104 9.027012 8.503394 9.881945 8.923775 5.067739 6.452048 0.000000 7.359192 8.075652 4.506639 6.643447 6.727904 5.912038 7.843642 8.993457 9.108256 4.298644 3.464625 8.451717 2.982392 2.186317 5.475549 3.973905 3.291907 1.095659 5.585755 3.456884 4.699980 2.180214 6.329010 7.184865 5.797593 6.568695 6.124507 8.160396 7.642295 8.871628 10.004414 9.933876 9.523096 8.203223 9.555697 8.188282 6.460169 5.068604 2.825851 0.000000 9.748328 6.611702 4.698632 5.590427 6.472185 5.259028 7.275485 7.356055 8.088317 5.688254 3.412280 6.373395 5.343887 3.919678 7.080611 2.169731 6.541603 3.448378 7.971696 1.095826 7.777139 2.181042 4.763184 7.296982 6.027143 6.294517 4.849863 8.061690 6.742793 6.837575 8.196136 8.763398 8.809806 6.321331 7.353394 5.612402 7.591610 2.505089 6.673225 4.351635 0.000000 2.905712 8.417493 5.302190 7.235832 6.581920 6.415402 7.788974 9.369663 8.919986 3.912552 5.735314 9.289559 3.440523 4.801314 3.463302 7.111036 2.185708 5.572385 2.179177 7.622619 1.093143 6.964916 7.711366 6.219557 5.833068 6.219164 7.173993 7.615470 8.260531 9.834444 10.236655 9.836808 8.733810 8.920649 10.214633 9.668438 4.352660 7.903092 2.515652 5.299114 8.717084 0.000000 9.413010 8.205528 5.296054 6.914959 7.390424 6.380459 8.317423 9.012688 9.431104 5.727492 3.902416 8.258986 4.790848 3.429714 7.103990 3.453995 5.562206 2.174874 7.585572 2.180921 6.957026 1.095255 6.258363 8.101065 6.626738 7.288780 6.252618 8.859902 7.853765 8.620894 9.971257 10.152647 10.059205 8.109104 9.322010 7.685634 7.906201 4.355252 5.292353 2.510038 2.498656 7.689867 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H21ClN2</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="-3.134145"
                                 y3="-3.793254"
                                 z3="-0.396317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.45626"
                                 y3="-0.684093"
                                 z3="-0.754267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.136608"
                                 y3="0.606501"
                                 z3="-0.597379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.242541"
                                 y3="-0.113606"
                                 z3="-0.096123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.740167"
                                 y3="-1.056427"
                                 z3="1.022141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.125799"
                                 y3="0.110949"
                                 z3="-1.158905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.84033"
                                 y3="-1.365554"
                                 z3="2.057626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.538106"
                                 y3="-0.965856"
                                 z3="0.233615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.079763"
                                 y3="-1.93445"
                                 z3="1.337203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.295338"
                                 y3="-0.148238"
                                 z3="-0.338425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.396536"
                                 y3="1.952531"
                                 z3="-0.263307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.985415"
                                 y3="0.156341"
                                 z3="-1.854395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.320269"
                                 y3="0.725887"
                                 z3="0.171771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.746646"
                                 y3="2.064123"
                                 z3="0.21935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.518688"
                                 y3="-1.531061"
                                 z3="-0.520799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.451958"
                                 y3="3.076413"
                                 z3="-0.36363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.586707"
                                 y3="0.192948"
                                 z3="0.503314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.24441"
                                 y3="3.328429"
                                 z3="0.611347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.795446"
                                 y3="-2.008511"
                                 z3="-0.179812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.069857"
                                 y3="4.328351"
                                 z3="0.028084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.831443"
                                 y3="-1.185758"
                                 z3="0.327452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.401883"
                                 y3="4.45602"
                                 z3="0.513204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.488708"
                                 y3="0.880651"
                                 z3="0.36845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.405482"
                                 y3="-2.004919"
                                 z3="0.556458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.863253"
                                 y3="-0.597125"
                                 z3="1.5127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.942319"
                                 y3="-0.8474"
                                 z3="-1.676735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.456498"
                                 y3="0.838523"
                                 z3="-1.921264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.462566"
                                 y3="-2.077543"
                                 z3="2.815047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.119158"
                                 y3="-0.436731"
                                 z3="2.597194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.899203"
                                 y3="-0.015867"
                                 z3="0.711246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.392651"
                                 y3="-1.398696"
                                 z3="-0.319562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.912233"
                                 y3="-2.098092"
                                 z3="2.048059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.830538"
                                 y3="-2.911443"
                                 z3="0.879965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.291994"
                                 y3="0.180407"
                                 z3="-2.711532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.931849"
                                 y3="-0.283201"
                                 z3="-2.215011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.196137"
                                 y3="1.210962"
                                 z3="-1.540298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.750281"
                                 y3="-2.208151"
                                 z3="-0.901094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.480475"
                                 y3="2.99112"
                                 z3="-0.728892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.381095"
                                 y3="0.83767"
                                 z3="0.893938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.269569"
                                 y3="3.4342"
                                 z3="0.983275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.565036"
                                 y3="5.218909"
                                 z3="-0.040125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.80225"
                                 y3="-1.622099"
                                 z3="0.576653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.773137"
                                 y3="5.44211"
                                 z3="0.812173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 21 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.6696999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H21ClN2/c1-21-11-5-4-6-15(21)13-22-18-8-3-2-7-16(18)17-10-9-14(20)12-19(17)22/h2-3,7-10,12,15H,4-6,11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,22,20,7,9,5,18,16,21,17,8,15,6,19,4,14,13,11,10,1,2,3/CRV:2.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,16.3,17.3,18.3,19.3/rA:43ClNNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s7s8;s3;s3;s2;s10;s11s13;s10;s11;s13;s14;s1s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2725192 0.2035478 0.1303546</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= 15931 NPrTT= 79925 LenC2= 14037 LenP2D= 44308.</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= 270 RedAO= T EigKep= 4.08D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 258 259 259 261 261 MxSgAt= 43 MxSgA2= 43.</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">-1304.60293629540</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.69061308900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087676793600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.90588598017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215272891169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.89708212134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008803858826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.95822148212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061139360780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96063516860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002413686482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96078886553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153696926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96082347169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034606168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96082768082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004209126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96095092350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123242681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96095119009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96095114490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000045190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96095157355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000428653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96095159010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96095159085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96095159089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96095159089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1304.96095159</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.299267832340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.791239915713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.318690348064e+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=679442089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241564 IEndB=      241564 NGot=  4160749568 MDV=  3491258600</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3491258600 LenY=  3491185259</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=  36585 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 4160748864 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=679213195.</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= 36585 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 6.79D+02 1.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.20D+02 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 8.53D-01 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.84D-04 2.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 9.84D-08 2.46D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.75D-11 3.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.87D-15 3.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 602 with 132 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 234.54 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">257.289 25.713 305.538 -23.710 11.350 140.784</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">456.939 68.619 594.169 -70.317 44.007 236.101</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">PT3565.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-17T05:51:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-100.69656 -14.05063 -13.99616 -9.96395 -9.95148 -9.94578 -9.94499 -9.93597 -9.92002 -9.91767 -9.91749 -9.91581 -9.91458 -9.91245 -9.91130 -9.91034 -9.90875 -9.90866 -9.90277 -9.89292 -9.89212 -9.89171 -9.17559 -7.00128 -6.98764 -6.98735 -0.91179 -0.84675 -0.80182 -0.77673 -0.75796 -0.72527 -0.71855 -0.69734 -0.68969 -0.66985 -0.64684 -0.63446 -0.62276 -0.57840 -0.56240 -0.55840 -0.54629 -0.52879 -0.52003 -0.49570 -0.47563 -0.46599 -0.45472 -0.44313 -0.42339 -0.41987 -0.41258 -0.40932 -0.39863 -0.39682 -0.39352 -0.38786 -0.38525 -0.38270 -0.37322 -0.36478 -0.35218 -0.34752 -0.34087 -0.33643 -0.33280 -0.32937 -0.32432 -0.31037 -0.30497 -0.30142 -0.29565 -0.28528 -0.28246 -0.27515 -0.26783 -0.26349 -0.24425 -0.23383 -0.19508 -0.18507 -0.17108</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.06472 -0.03758 -0.01606 -0.01123 -0.00366 0.06204 0.06697 0.08119 0.08830 0.09307 0.09420 0.10386 0.10777 0.11029 0.11191 0.12154 0.12470 0.12818 0.13005 0.13080 0.13558 0.13854 0.14258 0.15466 0.15782 0.16558 0.16833 0.17402 0.17772 0.17958 0.18754 0.19182 0.19625 0.19975 0.20255 0.21125 0.21655 0.22118 0.22753 0.23257 0.23820 0.24371 0.24681 0.25712 0.26193 0.27118 0.27381 0.27651 0.28313 0.28577 0.28903 0.29332 0.30503 0.31376 0.31693 0.32676 0.32903 0.33274 0.34146 0.34606 0.34952 0.35632 0.36178 0.36254 0.36891 0.36951 0.37022 0.37864 0.38446 0.38727 0.39320 0.39726 0.40444 0.40511 0.40757 0.41422 0.42542 0.43034 0.43726 0.44434 0.44890 0.45458 0.46236 0.46844 0.47287 0.48266 0.49284 0.50341 0.50651 0.52090 0.52600 0.52894 0.54684 0.55899 0.56853 0.58486 0.58861 0.60258 0.60720 0.61638 0.63180 0.63967 0.64487 0.66241 0.67462 0.68298 0.70098 0.71753 0.74298 0.76613 0.77641 0.78576 0.79940 0.80501 0.84391 0.84938 0.85327 0.87681 0.90164 0.91228 0.93101 0.93985 0.94860 0.96229 0.96731 0.98175 0.99021 0.99577 0.99909 1.00468 1.03657 1.03977 1.04962 1.07424 1.08154 1.08899 1.11520 1.12105 1.13783 1.14859 1.15560 1.15763 1.16461 1.18026 1.18550 1.19205 1.21149 1.21873 1.24405 1.26164 1.28901 1.29947 1.31559 1.34354 1.38028 1.40816 1.43161 1.46628 1.50470 1.55811 1.62062 5.88150 5.91627 5.91906 8.83056 22.26539 22.44278 22.47038 22.52590 22.57310 22.57557 22.57722 22.58034 22.61289 22.62613 22.63925 22.66333 22.67889 22.68378 22.68909 22.71006 22.73357 22.77661 22.81270 31.55185 31.56962 217.73504</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl N N C C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.072546 -0.088994 -0.228555 -0.004803 -0.397116 -0.557149 -0.431728 -0.379767 -0.377799 0.250413 0.194775 -0.640317 0.188986 0.189702 -0.301851 -0.342594 -0.388488 -0.396536 -0.117381 -0.235878 -0.260037 -0.251598 0.202379 0.195513 0.228650 0.249623 0.241115 0.219779 0.194090 0.174479 0.211086 0.195825 0.206287 0.235045 0.224255 0.188934 0.267427 0.238693 0.240949 0.235574 0.222984 0.252107 0.224468</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.072546 -0.088994 -0.228555 0.197575 0.027047 -0.066411 -0.017860 0.005797 0.024312 0.250413 0.194775 0.007917 0.188986 0.189702 -0.034424 -0.103901 -0.147539 -0.160961 -0.117381 -0.012894 -0.007930 -0.027130</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">1.18149180e+00 8.48388861e-01 7.62187729e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57288854e+02 2.57128811e+01 3.05537574e+02 -2.37096309e+01 1.13499747e+01 1.40784003e+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">-20.6134 -12.9906 -6.7902 -0.0009 -0.0001 0.0012 7.8425 28.0219 40.4252</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">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|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">-14.3815 27.2999 40.2689 64.9345 82.0630 134.1711 141.1924 159.4168 164.5177 193.0247 196.7874 233.7638 259.4995 280.4063 296.0132 323.9271 329.0759 342.6526 351.1774 407.3908 423.4198 432.0184 442.6720 453.8798 485.0043 494.2651 539.7605 546.7333 573.4800 590.1970 592.1584 627.0614 656.9983 722.5766 723.1600 745.8191 753.2989 763.0862 788.6017 811.8267 818.4425 821.1114 842.4587 853.4731 868.0423 881.6025 906.6768 934.9287 942.4583 963.1781 973.0874 985.9013 991.5993 1020.1329 1032.6524 1043.2903 1050.7007 1057.5389 1069.8990 1097.2720 1108.9116 1123.9546 1126.6264 1133.7697 1139.5485 1149.6950 1168.6265 1195.1038 1213.7660 1232.6756 1249.7444 1257.9031 1267.1028 1272.2212 1292.4028 1302.5938 1316.8797 1332.7400 1338.7141 1342.3977 1345.9872 1352.6666 1363.8192 1372.7274 1392.2911 1406.8857 1434.3185 1440.3652 1449.3535 1450.7664 1460.0348 1464.1354 1466.4554 1469.7330 1477.1204 1482.0785 1486.0099 1493.9333 1574.3963 1587.2782 1605.1500 1635.8688 2809.2595 2828.3632 2855.3147 2970.1566 2983.3802 2987.2089 3009.1589 3024.2544 3034.0197 3039.7945 3051.5210 3060.6292 3070.7864 3085.8944 3127.1194 3135.6570 3143.1409 3149.0482 3165.1779 3170.4407 3176.4861</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.3857 5.0576 4.2923 6.8426 2.9751 5.3182 3.8730 2.5583 3.7122 5.6837 1.9977 2.6991 2.0413 3.2143 2.4284 4.6621 1.9094 5.7658 4.9455 3.1184 2.6895 2.9805 2.8802 3.1718 2.9059 6.2576 5.4141 1.7590 3.5869 4.4499 4.7918 6.3825 6.9408 4.5301 3.4443 2.5404 2.1271 2.1593 4.6580 1.5725 2.3253 1.5402 1.4787 1.4781 2.1578 2.7018 1.9779 1.3893 1.3570 2.1846 1.3089 5.2220 1.6676 1.9703 1.7824 3.6900 2.2172 2.1287 3.1027 1.5448 1.6094 1.8530 1.5095 1.6377 2.0308 1.6637 1.1022 1.9635 1.7044 1.8420 1.7277 1.6029 1.2482 1.3593 1.9327 1.2281 1.4210 1.5658 1.5741 2.1874 1.4535 1.4859 1.4851 1.3992 5.4123 4.3366 1.1698 3.4184 3.0817 1.1074 1.0898 1.2387 2.2094 1.1508 1.0930 1.0792 1.8396 1.6202 8.1928 6.9234 7.6957 7.8338 1.0795 1.0703 1.0582 1.0640 1.0623 1.0615 1.0591 1.0875 1.0721 1.0963 1.1020 1.1015 1.1030 1.1002 1.0849 1.0892 1.0896 1.0950 1.1002 1.0927 1.0958</array>
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                  <atom elementType="H"
                        id="a34"
                        x3="-3.092981"
                        y3="-1.418598"
                        z3="-2.554104"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.782037"
                        y3="-1.53037"
                        z3="-2.020075"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.538139"
                        y3="-2.558748"
                        z3="-1.230019"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.198844"
                        y3="2.48258"
                        z3="-1.239696"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.347348"
                        y3="-3.110568"
                        z3="-0.383549"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.321757"
                        y3="1.216198"
                        z3="0.668816"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.249974"
                        y3="-1.57571"
                        z3="1.099552"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.334899"
                        y3="-4.748574"
                        z3="0.489637"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.799976"
                        y3="3.601912"
                        z3="0.06498"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.599893"
                        y3="-3.99661"
                        z3="1.229659"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.6696999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H21ClN2/c1-21-11-5-4-6-15(21)13-22-18-8-3-2-7-16(18)17-10-9-14(20)12-19(17)22/h2-3,7-10,12,15H,4-6,11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,22,20,7,9,5,18,16,21,17,8,15,6,19,4,14,13,11,10,1,2,3/CRV:2.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,16.3,17.3,18.3,19.3/rA:43ClNNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s3s4;s5;s2;s7s8;s3;s3;s2;s10;s11s13;s10;s11;s13;s14;s1s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s15;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
