<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180647</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.72859"
                        y3="-2.63677"
                        z3="-1.2938"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.77779"
                        y3="-0.87011"
                        z3="-0.92088"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.28845"
                        y3="-0.60328"
                        z3="1.24693"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.47457"
                        y3="1.60333"
                        z3="0.26753"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.56055"
                        y3="3.5899"
                        z3="0.13626"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.16724"
                        y3="0.16424"
                        z3="0.05286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.28319"
                        y3="-0.10119"
                        z3="0.28177"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.30451"
                        y3="0.00951"
                        z3="-0.73086"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.06667"
                        y3="-0.70431"
                        z3="0.97151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.55363"
                        y3="-0.33012"
                        z3="-0.10971"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.90616"
                        y3="-0.48503"
                        z3="1.46482"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.26547"
                        y3="-1.09503"
                        z3="2.23712"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48555"
                        y3="-0.74129"
                        z3="0.4890"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2915"
                        y3="0.36668"
                        z3="-2.09404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.7670"
                        y3="-0.32984"
                        z3="-0.82918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.16303"
                        y3="2.48081"
                        z3="1.15727"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.52934"
                        y3="2.3229"
                        z3="-0.33349"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.48459"
                        y3="0.36668"
                        z3="-2.7933"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.71117"
                        y3="0.01921"
                        z3="-2.16568"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.46043"
                        y3="-2.60548"
                        z3="2.13245"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.88855"
                        y3="-1.60865"
                        z3="-0.53938"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.45335"
                        y3="0.10433"
                        z3="1.05839"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.51689"
                        y3="3.69675"
                        z3="1.05742"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.20915"
                        y3="-1.66792"
                        z3="-0.99034"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.78056"
                        y3="0.07149"
                        z3="0.62603"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.14069"
                        y3="-0.81906"
                        z3="-0.38967"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.41481"
                        y3="-0.07557"
                        z3="-1.02288"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.01915"
                        y3="-0.32623"
                        z3="2.01416"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.64529"
                        y3="-1.7333"
                        z3="1.01904"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.46868"
                        y3="-0.66631"
                        z3="2.43123"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.91825"
                        y3="-0.81622"
                        z3="3.25868"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.23431"
                        y3="-0.56585"
                        z3="2.07367"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.35468"
                        y3="0.64181"
                        z3="-2.57391"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.7015"
                        y3="-0.59403"
                        z3="-0.34607"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.01813"
                        y3="2.20548"
                        z3="1.74183"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.19933"
                        y3="1.90051"
                        z3="-1.06455"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.49967"
                        y3="0.63955"
                        z3="-3.8472"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.62247"
                        y3="0.0334"
                        z3="-2.76273"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.80419"
                        y3="-2.90246"
                        z3="1.13184"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.20479"
                        y3="-2.95956"
                        z3="2.85545"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.52834"
                        y3="-3.15339"
                        z3="2.32106"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.16097"
                        y3="0.80771"
                        z3="1.84224"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.32283"
                        y3="4.61932"
                        z3="1.57364"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.50217"
                        y3="-2.35397"
                        z3="-1.7871"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.52419"
                        y3="0.73505"
                        z3="1.07068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <formula concise="C 21 H 19 Cl 2 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.1507999999997</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/C21H19Cl2N3/c1-2-25-13-18(17-5-3-4-6-20(17)25)21(26-10-9-24-14-26)11-15-7-8-16(22)12-19(15)23/h3-10,12-14,21H,2,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,18,19,14,15,22,25,23,16,9,24,11,17,13,26,8,7,21,10,6,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:45ClClNNN2CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s3s8;s3s7;s3;s9;s8;s10;s4;s4s5;s14;s15s18;s12;s1s13;s13;s5s16;s21;s22;s2s24s25;s6;s9;s9;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/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-5488.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=000180647.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000180647</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 35 14 14 14 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 34.9688527 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 3 2 2 2 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 22 22 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">21 26 10 11 12 6 16 17 17 23 7 9 27 8 11 10 14 13 28 29 15 30 20 31 32 21 22 18 33 19 34 23 35 36 19 37 38 39 40 41 24 25 42 43 26 44 26 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.7239 1.7219 1.409 1.4043 1.4754 1.4871 1.4029 1.4112 1.3516 1.3961 1.4922 1.5515 1.1296 1.4425 1.3911 1.4358 1.4093 1.4991 1.1101 1.1129 1.4106 1.0762 1.5266 1.1144 1.116 1.4044 1.4057 1.3829 1.0879 1.3825 1.0846 1.3967 1.0718 1.0778 1.421 1.0888 1.0896 1.0989 1.0964 1.0975 1.3967 1.3963 1.093 1.0748 1.3961 1.0915 1.398 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">10 10 11 6 6 16 17 4 4 4 7 7 9 6 6 8 7 7 10 6 6 6 13 13 28 3 3 8 3 3 7 3 3 3 20 20 31 9 9 21 8 8 18 10 10 19 4 4 23 4 4 5 14 14 19 15 15 18 12 12 12 39 39 40 1 1 13 13 13 25 5 5 16 21 21 26 22 22 26 2 2 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 12 12 16 17 17 23 7 9 27 9 27 27 8 11 11 10 14 14 13 28 29 28 29 29 8 15 15 7 30 30 20 31 32 31 32 32 21 22 22 18 33 33 19 34 34 23 35 35 5 36 36 19 37 37 18 38 38 39 40 41 40 41 41 13 24 24 25 42 42 16 43 43 26 44 44 26 45 45 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">108.5604 125.8845 125.151 127.0779 125.9024 106.9101 106.4861 110.5409 109.6609 107.3144 111.9054 108.745 108.5393 124.533 127.9418 107.5248 107.1054 133.7855 119.1081 111.8336 109.9156 108.8675 110.5614 110.4437 104.9854 107.3767 130.7665 121.846 109.3956 121.6865 128.9125 111.6125 108.9963 108.5758 110.499 110.3809 106.6257 121.5007 120.4261 118.0728 118.7603 119.9148 121.3236 117.2829 120.9215 121.7956 106.1374 123.2182 130.6188 110.3164 123.6174 126.0657 121.4252 120.0931 118.4814 121.5743 119.9516 118.4741 111.7021 111.1627 111.9444 107.5046 106.6925 107.5783 119.7173 118.0089 122.2723 120.9888 119.5683 119.4379 110.1481 121.1672 128.684 117.7853 121.0763 121.1383 119.0009 120.48 120.5182 118.9225 119.2055 121.8718</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">11 11 12 12 10 10 12 12 10 10 10 11 11 11 16 16 16 17 17 17 6 6 17 17 6 6 16 16 23 23 17 17 4 4 9 9 27 27 4 4 4 7 7 7 27 27 27 6 6 11 11 6 6 8 8 7 7 14 14 7 7 10 10 6 6 28 28 29 29 3 3 8 8 3 3 3 31 31 31 32 32 32 9 9 22 22 9 9 21 21 8 8 33 33 10 10 34 34 4 4 35 35 14 14 37 37 1 1 13 13 13 13 42 42 21 21 44 44 22 22 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">10 10 10 10 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 16 16 16 16 17 17 17 17 17 17 23 23 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">8 15 8 15 7 30 7 30 20 31 32 20 31 32 7 9 27 7 9 27 23 35 23 35 5 36 5 36 4 36 16 43 8 11 8 11 8 11 13 28 29 13 28 29 13 28 29 10 14 10 14 3 30 3 30 3 15 3 15 18 33 18 33 21 22 21 22 21 22 19 34 19 34 39 40 41 39 40 41 39 40 41 1 24 1 24 25 42 25 42 19 37 19 37 18 38 18 38 5 43 5 43 15 38 15 38 26 44 26 44 26 45 26 45 2 25 2 25 2 24 2 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-1.9737 179.2325 -174.9569 6.2492 1.7881 -178.9829 174.8354 -5.9356 81.2849 -156.3879 -40.6075 -90.5726 31.7546 147.535 31.1555 -92.6891 149.5978 -153.1566 82.9987 -34.7144 176.7904 -4.8752 0.4403 178.7746 -176.8062 3.4329 -0.401 179.8382 0.189 179.9426 0.0974 -179.6128 88.1048 -91.6345 -149.3528 30.9079 -29.4618 150.7989 -73.3545 49.8464 164.3311 163.6032 -73.1959 41.2888 43.5919 166.7927 -78.7225 179.8586 -0.5239 -0.357 179.2605 178.9086 -0.2482 -0.8662 179.977 1.4295 -179.6459 -178.2545 0.6701 179.8509 -0.5572 -0.5675 179.0244 -81.5867 98.177 155.5789 -24.6574 39.8218 -140.4145 178.3224 -1.6809 -0.3225 179.6742 -58.598 -178.6783 60.9824 179.9416 59.8613 -60.4779 62.2471 -57.8332 -178.1724 1.2426 -179.2124 -178.5265 1.0185 179.4414 -1.3702 -0.787 178.4014 0.1531 179.9664 -179.4328 0.3806 -0.1103 179.9729 179.893 -0.0238 -0.3404 179.342 -178.5045 1.1778 0.1991 -179.8829 -179.6172 0.3009 179.0695 -0.824 -0.4829 179.6236 0.0459 179.7114 -179.1435 0.522 179.878 -0.3049 -0.2285 179.5886 -179.6643 0.5191 0.6704 -179.1463</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">262</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 20503 NPrTT= 102979 LenC2= 17076 LenP2D= 52414.</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= 314 RedAO= T EigKep= 5.61D-04 NBF= 314</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 262</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="129">0.00123 0.00265 0.00324 0.00415 0.00518 0.00730 0.01158 0.01180 0.01259 0.01507 0.01705 0.01734 0.01746 0.01823 0.01864 0.01922 0.01976 0.02031 0.02033 0.02045 0.02077 0.02079 0.02093 0.02115 0.02125 0.02130 0.02135 0.02135 0.02150 0.02162 0.02206 0.03775 0.04073 0.04205 0.04477 0.05153 0.05348 0.05441 0.05574 0.05616 0.05649 0.06010 0.06610 0.09277 0.09558 0.12832 0.12925 0.14382 0.15960 0.15974 0.15982 0.15998 0.16000 0.16000 0.16002 0.16005 0.16009 0.16013 0.16023 0.16055 0.16166 0.17918 0.18524 0.19911 0.21844 0.22023 0.22296 0.22601 0.22704 0.22925 0.23957 0.24055 0.24533 0.24621 0.24741 0.24984 0.25007 0.25051 0.25592 0.26027 0.27423 0.27872 0.28685 0.29757 0.30817 0.31980 0.32175 0.32320 0.32599 0.32925 0.33211 0.33804 0.33991 0.34068 0.34376 0.34496 0.34655 0.34699 0.34886 0.34977 0.35095 0.35131 0.35331 0.35529 0.35703 0.36365 0.36585 0.36779 0.37150 0.38316 0.39904 0.41266 0.41433 0.41780 0.42006 0.42345 0.42634 0.43707 0.43932 0.45079 0.45495 0.45913 0.46072 0.46106 0.47205 0.47276 0.48829 0.50089 0.53086</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.31533477D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00124977 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">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 R47 R48 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 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</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">0.000055 0.000010 0.006183 0.001250</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">-1.075705e-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="48">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 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 22 22 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">21 26 10 11 12 6 16 17 17 23 7 9 27 8 11 10 14 13 28 29 15 30 20 31 32 21 22 18 33 19 34 23 35 36 19 37 38 39 40 41 24 25 42 43 26 44 26 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.8331 1.8204 1.4046 1.4011 1.472 1.4893 1.401 1.3945 1.349 1.406 1.5129 1.5631 1.1088 1.454 1.3972 1.4395 1.4205 1.5154 1.1052 1.1044 1.4134 1.0888 1.5446 1.1049 1.1058 1.4161 1.4203 1.4077 1.0951 1.4091 1.0953 1.3977 1.0866 1.088 1.4267 1.0954 1.0957 1.1038 1.1052 1.104 1.4084 1.4108 1.0956 1.0877 1.4079 1.0924 1.4075 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">10 10 11 6 6 16 17 4 4 4 7 7 9 6 6 8 7 7 10 6 6 6 13 13 28 3 3 8 3 3 7 3 3 3 20 20 31 9 9 21 8 8 18 10 10 19 4 4 23 4 4 5 14 14 19 15 15 18 12 12 12 39 39 40 1 1 13 13 13 25 5 5 16 21 21 26 22 22 26 2 2 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">11 12 12 16 17 17 23 7 9 27 9 27 27 8 11 11 10 14 14 13 28 29 28 29 29 8 15 15 7 30 30 20 31 32 31 32 32 21 22 22 18 33 33 19 34 34 23 35 35 5 36 36 19 37 37 18 38 38 39 40 41 40 41 41 13 24 24 25 42 42 16 43 43 26 44 44 26 45 45 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">108.4013 125.7018 125.7186 126.5649 126.3882 106.866 104.9955 111.3199 110.3606 105.2623 112.7219 109.0882 107.743 125.8435 127.6072 106.5252 107.1291 133.7781 119.0915 113.0937 108.386 107.4022 109.845 109.8758 108.0876 107.7041 129.9989 122.2964 110.2358 119.9581 129.806 113.0304 107.9535 108.3024 110.2092 110.2455 106.8783 122.7942 120.8322 116.3618 118.8197 120.7462 120.4295 117.3962 121.9027 120.7011 105.7873 121.9794 132.1465 111.8169 122.6505 125.5316 121.1767 119.6692 119.1531 121.2164 119.4331 119.3504 111.022 110.2436 110.8509 108.2778 108.0168 108.3336 119.6455 116.9313 123.4229 122.2572 118.5735 119.1651 110.5325 121.0843 128.376 117.5922 121.1004 121.3074 118.5263 120.8056 120.6663 118.6488 119.5165 121.8346</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">11 11 12 12 10 10 12 12 10 10 10 11 11 11 16 16 16 17 17 17 6 6 17 17 6 6 16 16 23 23 17 17 4 4 9 9 27 27 4 4 4 7 7 7 27 27 27 6 6 11 11 6 6 8 8 7 7 14 14 7 7 10 10 6 6 28 28 29 29 3 3 8 8 3 3 3 31 31 31 32 32 32 9 9 22 22 9 9 21 21 8 8 33 33 10 10 34 34 4 4 35 35 14 14 37 37 1 1 13 13 13 13 42 42 21 21 44 44 22 22 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">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 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 10 10 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 16 16 16 16 17 17 17 17 17 17 23 23 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">8 15 8 15 7 30 7 30 20 31 32 20 31 32 7 9 27 7 9 27 23 35 23 35 5 36 5 36 4 36 16 43 8 11 8 11 8 11 13 28 29 13 28 29 13 28 29 10 14 10 14 3 30 3 30 3 15 3 15 18 33 18 33 21 22 21 22 21 22 19 34 19 34 39 40 41 39 40 41 39 40 41 1 24 1 24 25 42 25 42 19 37 19 37 18 38 18 38 5 43 5 43 15 38 15 38 26 44 26 44 26 45 26 45 2 25 2 25 2 24 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-0.6916 179.6084 -176.0526 4.2474 0.5783 -179.3398 175.9383 -3.9798 80.4551 -157.3824 -42.0012 -94.1211 28.0414 143.4226 49.7981 -76.1539 167.8568 -135.7432 98.3049 -17.6845 175.736 -7.2695 0.3951 177.3897 -175.7912 3.8531 -0.4397 179.2046 0.287 -179.345 -0.0254 -179.1228 55.7651 -126.2646 -179.5998 -1.6295 -59.9615 118.0088 -61.5376 60.5106 177.0647 173.3038 -64.648 51.9061 52.8904 174.9386 -68.5073 178.1202 -2.3115 -0.2026 179.3656 -178.5084 1.3993 -0.2245 179.6832 0.5504 -179.7215 -179.0929 0.6352 179.8311 -0.9404 -0.641 178.5874 -86.8249 91.8804 151.9476 -29.3471 33.1672 -148.1276 179.3986 -0.5725 -0.2633 179.7656 -59.4725 -179.4617 60.59 179.637 59.6479 -60.3004 61.8925 -58.0967 -178.045 -0.2194 179.5735 -178.9786 0.8143 -179.3236 -0.0752 -0.5383 178.7101 0.3115 179.9523 -178.9194 0.7214 -0.0864 -179.9418 179.8851 0.0297 -0.2352 178.7787 -176.7964 2.2176 0.061 179.9165 -179.5816 0.2739 179.3337 -0.6862 -0.4645 179.5156 -0.0623 179.4408 -179.3063 0.1968 179.9344 -0.1944 -0.0457 179.8256 -179.6832 0.4466 0.813</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.728586"
                                 y3="-2.636771"
                                 z3="-1.293798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.777794"
                                 y3="-0.87011"
                                 z3="-0.920883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.288452"
                                 y3="-0.60328"
                                 z3="1.24693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.474567"
                                 y3="1.603333"
                                 z3="0.267533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.560546"
                                 y3="3.589904"
                                 z3="0.136257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.167238"
                                 y3="0.164243"
                                 z3="0.052863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.283186"
                                 y3="-0.101193"
                                 z3="0.281765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.304509"
                                 y3="0.00951"
                                 z3="-0.730859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.066667"
                                 y3="-0.704311"
                                 z3="0.971505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.553633"
                                 y3="-0.33012"
                                 z3="-0.109714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.906164"
                                 y3="-0.485031"
                                 z3="1.464821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.265467"
                                 y3="-1.095026"
                                 z3="2.237117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.485554"
                                 y3="-0.741287"
                                 z3="0.489002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.291496"
                                 y3="0.366684"
                                 z3="-2.094036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.767004"
                                 y3="-0.329843"
                                 z3="-0.829179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.163026"
                                 y3="2.480807"
                                 z3="1.157273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.52934"
                                 y3="2.322901"
                                 z3="-0.33349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.48459"
                                 y3="0.366675"
                                 z3="-2.793301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.711171"
                                 y3="0.019207"
                                 z3="-2.165683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.460426"
                                 y3="-2.605477"
                                 z3="2.132448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.88855"
                                 y3="-1.608653"
                                 z3="-0.539383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.453345"
                                 y3="0.104329"
                                 z3="1.058394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.516887"
                                 y3="3.696748"
                                 z3="1.057419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.209148"
                                 y3="-1.667916"
                                 z3="-0.990343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.780564"
                                 y3="0.071492"
                                 z3="0.626031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.140692"
                                 y3="-0.819059"
                                 z3="-0.389672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.414811"
                                 y3="-0.075567"
                                 z3="-1.022877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.019149"
                                 y3="-0.326227"
                                 z3="2.014156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.645293"
                                 y3="-1.733301"
                                 z3="1.019038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.468676"
                                 y3="-0.666312"
                                 z3="2.431229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.918249"
                                 y3="-0.816215"
                                 z3="3.258683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.234314"
                                 y3="-0.56585"
                                 z3="2.073672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.354682"
                                 y3="0.641805"
                                 z3="-2.57391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.701497"
                                 y3="-0.594032"
                                 z3="-0.346073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.018126"
                                 y3="2.205476"
                                 z3="1.741831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.199331"
                                 y3="1.900514"
                                 z3="-1.064548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.49967"
                                 y3="0.63955"
                                 z3="-3.847199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.622469"
                                 y3="0.033399"
                                 z3="-2.762732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.804187"
                                 y3="-2.902459"
                                 z3="1.131837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.204785"
                                 y3="-2.959561"
                                 z3="2.855453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.52834"
                                 y3="-3.153385"
                                 z3="2.321065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.160971"
                                 y3="0.807705"
                                 z3="1.842244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.322825"
                                 y3="4.619324"
                                 z3="1.573636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.50217"
                                 y3="-2.353974"
                                 z3="-1.787103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.524193"
                                 y3="0.735053"
                                 z3="1.070682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 Cl 2 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.1507999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19Cl2N3/c1-2-25-13-18(17-5-3-4-6-20(17)25)21(26-10-9-24-14-26)11-15-7-8-16(22)12-19(15)23/h3-10,12-14,21H,2,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,18,19,14,15,22,25,23,16,9,24,11,17,13,26,8,7,21,10,6,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:45ClClNNN2CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s3s8;s3s7;s3;s9;s8;s10;s4;s4s5;s14;s15s18;s12;s1s13;s13;s5s16;s21;s22;s2s24s25;s6;s9;s9;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.362337 0.000000 5.980055 10.300482 0.000000 4.689222 6.874658 4.470869 0.000000 6.390992 6.944706 6.506087 2.267829 0.000000 3.478072 6.761473 3.735864 1.487116 3.699110 0.000000 4.240557 8.186391 2.281387 2.448532 4.661779 1.492174 0.000000 4.856497 9.126778 2.292445 3.355640 5.339453 2.597633 1.442485 0.000000 3.050268 6.018770 4.364989 2.484226 4.402481 1.551535 2.522162 3.843489 0.000000 5.884261 10.377281 1.409049 4.484078 6.448404 3.757088 2.315295 1.435786 4.759856 0.000000 5.044935 9.013933 1.404343 3.385652 5.512554 2.591173 1.391062 2.285664 3.021451 2.284144 0.000000 7.125518 11.488131 1.475413 5.798993 7.765604 5.099568 3.702041 3.724814 5.494186 2.568931 2.556334 0.000000 2.710025 4.519701 5.825173 3.096831 4.442891 2.526814 3.828325 4.999646 1.499139 6.082705 4.506115 6.982644 0.000000 5.081553 9.228108 3.618951 3.841538 5.495597 3.270402 2.622981 1.409253 4.671384 2.452766 3.679587 4.979161 5.542553 0.000000 6.908725 11.557796 2.563418 5.693331 7.505623 5.036751 3.663805 2.487712 6.116732 1.410638 3.670276 3.199877 7.382851 2.865860 0.000000 5.981267 7.982629 4.391801 1.402898 2.289819 2.587521 2.947541 3.776017 3.419303 4.582879 3.453883 5.548213 4.224151 4.423902 5.748248 0.000000 5.055713 6.171436 5.854176 1.411224 1.351641 2.581549 3.763652 4.495340 3.328827 5.738049 4.787598 7.202085 3.313621 4.639515 6.850307 2.260843 0.000000 6.200516 10.504861 4.159657 5.154896 6.665202 4.634380 3.810658 2.402878 6.002892 2.773433 4.620437 5.296361 6.902442 1.382912 2.446936 5.577578 5.917515 0.000000 7.020319 11.590372 3.749340 5.943221 7.575173 5.361143 4.213737 2.801934 6.614290 2.385148 4.615504 4.563421 7.708343 2.445547 1.382460 6.147124 6.899849 1.420964 0.000000 7.074179 11.774206 2.483235 6.748788 8.866771 5.780251 4.448744 4.436740 5.959109 3.320665 3.386188 1.526574 7.377178 5.603674 3.747497 6.729703 8.139229 5.835148 5.042397 0.000000 1.723858 3.977085 6.508229 4.098205 5.407872 3.301432 4.511109 5.442699 2.533747 6.581868 5.316826 7.691081 1.404388 5.757758 7.767036 5.377215 4.164968 7.042654 7.940437 7.882879 0.000000 4.002653 3.989866 6.781451 3.427184 4.072132 3.437031 4.804177 6.030199 2.521444 7.116949 5.407112 7.899867 1.405665 6.558189 8.445447 4.328460 3.249800 7.939731 8.778453 8.433529 2.409604 0.000000 6.863665 7.998051 5.745151 2.237878 1.396130 3.689170 4.273904 4.975333 4.436097 5.843543 4.850199 6.871950 4.888241 5.376617 6.905953 1.396698 2.201623 6.475280 7.158581 8.102307 6.026760 4.639856 0.000000 2.680290 2.690588 7.896382 5.121564 5.994080 4.558741 5.851377 6.731182 3.827867 7.926284 6.695079 9.086462 2.453137 6.900443 9.076768 6.398442 4.851747 8.159891 9.154228 9.262416 1.396731 2.812368 6.826840 0.000000 4.509435 2.696013 8.120951 4.584394 4.794540 4.649721 6.075969 7.214101 3.809758 8.376243 6.762072 9.262129 2.438536 7.582871 9.666166 5.525043 4.069396 8.949399 9.893909 9.738139 2.785820 1.396254 5.613156 2.442278 0.000000 3.970389 1.721887 8.589266 5.298360 5.703771 5.089004 6.498644 7.498930 4.296935 8.712561 7.294443 9.769954 2.797834 7.716752 9.929498 6.435183 4.787163 9.032103 10.045701 10.086320 2.391237 2.407630 6.623153 1.396115 1.398008 0.000000 2.891223 6.413209 4.375461 2.118356 4.011481 1.129610 2.141481 2.736277 2.190387 4.080099 3.426839 5.794123 2.648950 2.943988 5.191665 3.409105 2.733144 4.305265 5.252683 6.334387 2.950170 3.687376 4.309108 4.115049 4.669082 4.825731 0.000000 4.096886 6.486313 4.384156 2.659034 4.376722 2.193851 2.890081 4.323717 1.110102 5.041942 2.980678 5.344898 2.156087 5.321441 6.447025 3.164052 3.576257 6.623852 7.101193 5.935884 3.414650 2.650315 4.165566 4.582929 4.029059 4.796706 3.106706 0.000000 2.709057 6.489681 4.099175 3.424476 5.472979 2.182362 2.631802 3.847189 1.112940 4.568805 2.875210 5.099674 2.156755 4.767169 5.888850 4.293157 4.366194 5.999980 6.473441 5.297994 2.734303 3.356127 5.431703 4.091815 4.529039 4.798845 2.640193 1.763487 0.000000 5.289709 8.904070 2.172124 3.689046 5.706002 3.003774 2.230238 3.339783 2.925782 3.304007 1.076198 2.836109 4.406110 4.714036 4.649993 3.637588 5.056398 5.694443 5.667037 3.577737 5.357048 5.167674 4.986593 6.704331 6.546457 7.187806 3.978360 2.545365 2.757102 0.000000 7.478386 11.483772 2.118758 5.839351 7.692894 5.284864 4.039413 4.382057 5.485717 3.422767 2.715899 1.114403 6.977495 5.718144 4.203279 5.421068 7.241131 6.181731 5.545304 2.182618 7.834908 7.747843 6.699465 9.210548 9.131715 9.766008 6.136426 5.115353 5.165556 2.589896 0.000000 8.006906 12.383484 2.114541 6.368580 8.197194 5.813215 4.363284 4.096363 6.398149 2.765399 3.384348 1.115978 7.882786 5.186481 2.949682 5.986641 7.738626 5.255337 4.311392 2.182301 8.596302 8.772420 7.230410 9.989080 10.139016 10.666439 6.460774 6.258335 6.086458 3.783909 1.788564 0.000000 4.679133 8.435375 4.459655 3.513472 4.953266 3.073149 2.951616 2.167673 4.499436 3.442715 4.229094 5.885171 5.103115 1.087930 3.953749 4.327089 4.020342 2.158781 3.438066 6.506942 5.216213 6.049763 5.101176 6.228860 6.943063 7.006775 2.459966 5.255712 4.748716 5.174513 6.535812 6.173329 0.000000 7.763833 12.495572 2.891458 6.583972 8.394953 5.930951 4.489827 3.471578 6.896102 2.176887 4.206634 2.997674 8.230847 3.950501 1.084649 6.510710 7.797029 3.438977 2.160506 3.424797 8.651921 9.288238 7.684327 9.989454 10.548057 10.844612 6.175443 7.128077 6.591146 5.063142 4.027854 2.464593 5.038388 0.000000 6.340885 8.793500 3.645328 2.182719 3.338272 2.902470 2.742767 3.548414 3.661506 4.035624 2.846783 4.656592 4.746448 4.440327 5.205000 1.071779 3.287906 5.480151 5.804052 5.928514 5.917232 4.987580 2.246904 7.056368 6.278830 7.184856 3.860062 3.261008 4.336284 2.987546 4.454455 5.056343 4.602603 5.842136 0.000000 4.567397 5.353440 6.459696 2.199447 2.168875 2.897006 4.236427 4.896102 3.494789 6.243719 5.379928 7.852889 3.078076 4.855925 7.318450 3.294535 1.077843 6.135813 7.246161 8.653156 3.614564 3.050527 3.249587 4.096164 3.586941 4.062406 2.662920 3.978646 4.467771 5.680082 7.968421 8.437444 4.061223 8.316372 4.280280 0.000000 6.677484 10.792065 5.247799 5.801246 7.083664 5.374255 4.744454 3.396606 6.773279 3.861601 5.658754 6.372919 7.518794 2.146560 3.413840 6.290323 6.361664 1.088756 2.163344 6.870912 7.536937 8.526179 7.038073 8.538847 9.428401 9.420079 4.879687 7.463775 6.818460 6.726728 7.265536 6.286389 2.494443 4.315976 6.312483 6.466204 0.000000 7.957737 12.568821 4.682989 6.987206 8.523413 6.439364 5.302495 3.890750 7.696316 3.383893 5.652601 5.302196 8.770060 3.413739 2.145319 7.152745 7.892491 2.163916 1.089556 5.681267 8.948579 9.847661 8.105885 10.133930 10.941127 11.054580 6.283925 8.188961 7.530462 6.687363 6.315350 4.888821 4.315069 2.498030 6.797719 8.218911 2.459627 0.000000 6.973623 11.936766 2.756252 6.993885 9.146135 5.940026 4.578991 4.265863 6.270924 3.118054 3.788585 2.186019 7.630480 5.235186 3.235015 7.107783 8.340572 5.275915 4.406634 1.098905 7.977789 8.788231 8.477553 9.341732 10.048267 10.274053 6.314432 6.428585 5.574629 4.220712 3.108179 2.555739 6.180085 2.884132 6.387280 8.771654 6.248071 4.945353 0.000000 8.086539 12.736119 3.436821 7.731259 9.800981 6.816986 5.493002 5.485309 6.925787 4.293306 4.351788 2.177418 8.346385 6.636912 4.547921 7.609254 9.133576 6.777266 5.859055 1.096441 8.879861 9.358422 8.959738 10.250884 10.670745 11.051764 7.412066 6.810256 6.252963 4.404256 2.532134 2.518314 7.567768 4.011511 6.741356 9.685436 7.796574 6.379363 1.770478 0.000000 6.400734 11.042643 2.777471 6.547261 8.725944 5.459734 4.302945 4.562445 5.378974 3.725608 3.238012 2.187977 6.733617 5.780466 4.408028 6.665123 7.913059 6.208822 5.620973 1.097526 7.193388 7.807110 8.055122 8.546389 9.072533 9.378128 6.016922 5.363457 4.596860 3.231081 2.548239 3.109162 6.564224 4.287951 5.945929 8.355267 7.241178 6.354995 1.762105 1.770199 0.000000 4.873490 4.850912 6.628751 3.213955 3.634884 3.546599 4.797053 6.093394 2.725892 7.084539 5.243040 7.676476 2.164908 6.739302 8.442944 3.783836 3.113175 8.114571 8.868812 8.355820 3.403696 1.092996 3.994208 3.905243 2.155056 3.398103 4.065770 2.429559 3.669198 4.894207 7.399917 8.510054 6.318312 9.235634 4.407800 3.250911 8.761403 9.947571 8.815540 9.230642 7.788863 0.000000 7.927752 8.833071 6.357960 3.290157 2.158175 4.710064 5.150872 5.784805 5.408970 6.508271 5.570877 7.358426 5.881325 6.194468 7.494941 2.232188 3.219684 7.186903 7.777191 8.682713 7.059426 5.518225 1.074843 7.823483 6.438336 7.526117 5.365850 5.013721 6.384936 5.646494 7.097265 7.616946 5.986387 8.194926 2.766424 4.227673 7.735342 8.670716 9.113652 9.467683 8.706614 4.759796 0.000000 2.831270 2.851430 8.541901 6.008610 6.905226 5.340274 6.544126 7.282348 4.704677 8.473817 7.425275 9.728862 3.442115 7.324622 9.535844 7.335428 5.729212 8.497217 9.521605 9.785411 2.171653 3.903862 7.783638 1.091496 3.432725 2.171748 4.741485 5.540105 4.809903 7.502901 9.936202 10.625540 6.625441 10.454128 7.982207 4.891403 8.788323 10.447953 9.768794 10.777061 9.055672 4.996718 8.797066 0.000000 5.600589 2.848578 8.915431 5.186297 4.973311 5.482586 6.903775 8.066011 4.685205 9.216011 7.540169 10.027323 3.428011 8.440150 10.519135 5.949758 4.522368 9.809395 10.758679 10.582018 3.877097 2.164804 5.817639 3.428036 1.091335 2.166788 5.580849 4.723545 5.468007 7.260518 9.815981 10.883189 7.785285 11.392532 6.739030 4.119735 10.277392 11.808279 10.950373 11.486799 9.931352 2.487047 6.511125 4.330537 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3053262 0.0945627 0.0871158</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            size="314">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="314">0.74381 1.22404 0.97454 1.00935 1.08900 0.92491 1.79460 1.79553 1.79886 0.22737 0.22765 0.22735 0.82618 0.83433 0.87726 0.75804 0.79895 0.85978 0.74381 1.22405 0.97435 1.00993 1.08811 0.92371 1.78488 1.80301 1.80110 0.22815 0.22718 0.22730 0.70304 0.92829 0.90433 0.55615 0.95516 0.91417 1.15918 0.83103 0.82227 0.72166 0.97404 1.13083 0.97914 0.07772 0.38965 0.09315 1.15930 0.83094 0.83731 0.69992 1.03222 0.98259 1.04752 0.21284 0.10201 0.24652 1.15983 0.83034 0.89021 0.75948 0.98310 1.02371 0.89512 0.23552 0.15741 0.16312 1.17432 0.81392 0.72571 0.68868 0.90553 0.76116 0.93781 0.04027 -0.00853 0.19662 1.17421 0.81389 0.73887 0.39424 0.89423 0.85959 0.89360 -0.23118 0.20757 -0.14994 1.17428 0.81375 0.74940 0.47763 0.89377 0.81949 0.92570 -0.11643 0.18805 -0.03744 1.17423 0.81407 0.71778 0.72611 0.87132 0.92113 0.89720 0.06161 0.24862 0.17684 1.17431 0.81385 0.75760 0.32839 0.95705 0.83635 0.80723 -0.07965 0.19285 -0.03941 1.17430 0.81405 0.74898 0.53910 0.80578 0.84476 0.96553 0.08231 0.25104 0.20376 1.17431 0.81430 0.73412 0.63842 0.87522 0.89466 0.86542 0.14621 0.08468 0.14815 1.17432 0.81382 0.75162 0.34930 0.91630 0.84889 0.84622 -0.12698 -0.09111 -0.13078 1.17432 0.81399 0.75065 0.54309 0.94339 0.78387 0.91191 0.16408 0.23141 0.09365 1.17429 0.81407 0.74783 0.51589 0.92207 0.80856 0.92267 0.13798 0.24844 0.07048 1.17433 0.81428 0.76199 0.42380 0.90889 0.86165 0.84391 0.18659 0.01136 0.19110 1.17438 0.81424 0.77444 0.42772 0.84625 0.84689 0.88742 0.13384 0.11726 0.18862 1.17436 0.81412 0.75222 0.51658 0.90860 0.78647 0.93149 -0.03719 0.24035 0.17081 1.17438 0.81412 0.75324 0.52606 0.92918 0.77907 0.91303 0.09554 0.22277 0.02294 1.17421 0.81437 0.72760 0.67119 0.93217 0.85841 0.93540 0.22604 0.10164 0.22877 1.17434 0.81376 0.74309 0.70886 0.88258 0.84075 0.88096 0.06873 0.12490 0.15093 1.17437 0.81395 0.75545 0.54246 0.91523 0.84978 0.85776 0.03461 0.18914 0.24539 1.17436 0.81427 0.76108 0.49431 0.82810 0.94018 0.84393 0.14496 0.17360 0.18482 1.17431 0.81399 0.74809 0.51047 0.89474 0.86790 0.87886 -0.02496 0.16313 0.18882 1.17434 0.81405 0.75098 0.51414 0.93518 0.85431 0.84578 0.10762 0.14441 0.09268 1.17437 0.81398 0.75347 0.62251 0.80748 0.90274 0.88977 -0.05226 0.12624 0.11516 0.50530 0.23528 0.51115 0.26089 0.50476 0.24733 0.52060 0.20212 0.51074 0.26957 0.51020 0.26597 0.51946 0.24187 0.52043 0.24097 0.51709 0.19997 0.51591 0.21574 0.51908 0.25315 0.51876 0.25450 0.51145 0.24709 0.51207 0.26447 0.51226 0.25470 0.51446 0.21998 0.51979 0.22373 0.50908 0.21475 0.51234 0.22569</matrix>
                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="2.200776"
                                 y3="-3.136941"
                                 z3="-0.585631">
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                           </atom>
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                                 x3="7.075648"
                                 y3="-0.512811"
                                 z3="-0.382233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="1.278034">
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                                 x3="0.502485"
                                 y3="1.343483"
                                 z3="-0.206545">
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                                 y3="3.195025"
                                 z3="-1.072292">
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                                 y3="-0.092323"
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                           </atom>
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                                 y3="-0.936479"
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                                 y3="-1.584256"
                                 z3="2.192067">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.678035"
                                 z3="0.741829">
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                           </atom>
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                                 y3="0.910778"
                                 z3="-1.756952">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a15"
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                                 y3="0.032609"
                                 z3="-0.455355">
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                                 x3="0.154087"
                                 y3="2.412036"
                                 z3="0.629937">
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                                 y3="1.86546"
                                 z3="-1.212613">
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                                 x3="-3.742283"
                                 y3="1.185349"
                                 z3="-2.309973">
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                                 x3="-4.939504"
                                 y3="0.750791"
                                 z3="-1.66706">
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                                 id="a20"
                                 x3="-4.641871"
                                 y3="-2.988405"
                                 z3="1.705326">
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                                 id="a21"
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                                 y3="-1.698442"
                                 z3="-0.013331">
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                                 id="a22"
                                 x3="3.374893"
                                 y3="0.414576"
                                 z3="1.129914">
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                                 y3="3.540695"
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                                 z3="-0.365061">
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                                 x3="4.744029"
                                 y3="0.483869"
                                 z3="0.796661">
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                                 y3="-0.570384"
                                 z3="0.055081">
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                              </property>
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                                 x3="0.407813"
                                 y3="-0.59087"
                                 z3="-0.959063">
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                           </atom>
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                                 x3="0.916681"
                                 y3="-0.160211"
                                 z3="2.047256">
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                                 z3="2.231912">
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                                 x3="-5.908486"
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                                 z3="-2.123281">
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 Cl 2 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.1507999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19Cl2N3/c1-2-25-13-18(17-5-3-4-6-20(17)25)21(26-10-9-24-14-26)11-15-7-8-16(22)12-19(15)23/h3-10,12-14,21H,2,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,18,19,14,15,22,25,23,16,9,24,11,17,13,26,8,7,21,10,6,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:45ClClNNN2CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s3s8;s3s7;s3;s9;s8;s10;s4;s4s5;s14;s15s18;s12;s1s13;s13;s5s16;s21;s22;s2s24s25;s6;s9;s9;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.540018 0.000000 6.200672 10.495935 0.000000 4.806465 6.832508 4.649558 0.000000 6.389731 6.735513 6.725183 2.272210 0.000000 3.708857 6.933327 3.766095 1.489343 3.704912 0.000000 4.612278 8.413349 2.295549 2.479008 4.665114 1.512909 0.000000 5.677301 9.507848 2.296758 3.149273 4.957740 2.641821 1.453990 0.000000 3.159798 6.176956 4.372076 2.506298 4.491404 1.563138 2.561095 3.959336 0.000000 6.542258 10.715754 1.404632 4.432456 6.276657 3.795808 2.327944 1.439548 4.839365 0.000000 5.039652 9.141048 1.401139 3.663006 5.874718 2.611683 1.397181 2.285140 2.988355 2.275678 0.000000 7.166881 11.635579 1.472011 6.052704 8.134473 5.125203 3.714935 3.725323 5.484612 2.559885 2.556989 0.000000 2.816658 4.661612 5.864319 3.032680 4.406161 2.568708 3.908053 5.194683 1.515443 6.229636 4.491437 6.987970 0.000000 6.296006 9.755705 3.632208 3.386687 4.633098 3.329072 2.643832 1.420496 4.847697 2.465474 3.691369 4.986011 5.838452 0.000000 7.775732 11.986734 2.553970 5.563306 7.159503 5.086246 3.682117 2.498821 6.226707 1.413372 3.662104 3.175245 7.581971 2.885771 0.000000 6.038020 7.582032 4.826013 1.401030 2.304100 2.582084 3.076572 3.591082 3.293797 4.649066 3.991354 6.127886 3.914530 3.856786 5.689256 0.000000 5.118769 6.287387 5.920799 1.394542 1.349026 2.574336 3.705549 4.138837 3.473578 5.528311 4.981788 7.357851 3.438885 3.948210 6.522209 2.245297 0.000000 7.548211 11.118793 4.183610 4.739987 5.744602 4.716652 3.854105 2.434598 6.208619 2.799141 4.647388 5.307366 7.241305 1.407694 2.470858 5.032845 5.219430 0.000000 8.201680 12.149541 3.768885 5.665654 6.908812 5.436680 4.254530 2.831141 6.789574 2.411681 4.635949 4.567462 8.000373 2.469111 1.409149 5.829287 6.369248 1.426715 0.000000 7.217504 12.156756 2.516268 6.991774 9.143956 5.865490 4.524543 4.482332 6.190594 3.342262 3.453113 1.544597 7.619411 5.645946 3.723022 7.302221 8.219380 5.861067 5.044121 0.000000 1.833063 4.086596 6.636614 4.058551 5.283374 3.417508 4.719674 5.919008 2.574246 6.963335 5.309494 7.725504 1.416138 6.471320 8.275855 5.145839 4.198391 7.844751 8.642721 8.113866 0.000000 4.115206 4.103927 6.788504 3.301473 4.014270 3.439414 4.805230 6.021314 2.553461 7.107195 5.434872 7.925867 1.420310 6.544270 8.432506 3.822750 3.440323 7.942362 8.778685 8.728109 2.410179 0.000000 6.861812 7.510953 6.139526 2.232008 1.406023 3.683704 4.349191 4.663757 4.385361 5.798449 5.364410 7.458110 4.628268 4.564687 6.687251 1.397665 2.185937 5.623288 6.590306 8.634147 5.768826 4.202462 0.000000 2.771662 2.784502 8.032767 5.048850 5.790870 4.671981 6.054333 7.197328 3.882723 8.309599 6.703476 9.132477 2.487171 7.612601 9.597989 6.081884 4.868132 8.981225 9.877023 9.509059 1.408354 2.824276 6.455572 0.000000 4.635637 2.796356 8.159719 4.442528 4.625919 4.682474 6.118864 7.279708 3.863154 8.430567 6.803133 9.305590 2.479234 7.671353 9.733887 4.981285 4.207671 9.064256 9.995598 10.048756 2.803157 1.410813 5.064926 2.460483 0.000000 4.081924 1.820361 8.683333 5.180643 5.477176 5.166264 6.627454 7.774402 4.356596 8.941689 7.323564 9.819550 2.841274 8.130860 10.238508 5.983638 4.847372 9.519006 10.476357 10.373071 2.408835 2.422447 6.124898 1.407913 1.407546 0.000000 3.136343 6.693194 4.325788 2.077732 3.940550 1.108790 2.148365 2.947339 2.174670 4.184052 3.294707 5.686940 2.740320 3.348880 5.366456 3.406866 2.630733 4.712028 5.558337 6.192451 3.133478 3.765410 4.275862 4.318949 4.800042 5.005575 0.000000 4.176352 6.630204 4.333298 2.740853 4.617761 2.180499 2.832754 4.224687 1.105166 4.944837 2.980468 5.333242 2.157563 5.209376 6.333717 3.034271 3.858590 6.519350 6.994353 6.246047 3.427101 2.686020 4.193240 4.613831 4.077673 4.840884 3.079346 0.000000 2.716367 6.643769 4.125260 3.437333 5.521110 2.166960 2.717155 4.122206 1.104400 4.781842 2.768894 5.069343 2.157382 5.163602 6.174944 4.258436 4.418578 6.451994 6.877346 5.557122 2.736885 3.402341 5.425962 4.120667 4.595238 4.854173 2.527690 1.788569 0.000000 4.888195 8.925272 2.161525 4.156304 6.380710 3.039196 2.255051 3.356084 2.827659 3.299117 1.088769 2.816450 4.300252 4.745125 4.639688 4.443728 5.488574 5.735482 5.692762 3.628570 5.118174 5.243275 5.834995 6.501345 6.600904 7.114241 3.765950 2.654759 2.399703 0.000000 7.191718 11.446206 2.095322 6.203366 8.308703 5.275326 4.020743 4.361321 5.337220 3.398299 2.684813 1.104924 6.822638 5.708587 4.175048 6.181996 7.567892 6.184360 5.545620 2.187640 7.626099 7.689393 7.545982 9.014875 9.069597 9.637041 5.958933 5.021149 4.896069 2.528857 0.000000 8.165010 12.486653 2.100491 6.559923 8.493508 5.820230 4.353868 4.084788 6.313779 2.754572 3.357052 1.105839 7.827618 5.184784 2.937510 6.461435 7.844794 5.264454 4.323242 2.188789 8.645042 8.672567 7.719147 10.046583 10.070323 10.666982 6.422569 6.082306 6.018173 3.733982 1.775740 0.000000 6.029183 9.019394 4.489134 2.910417 3.806524 3.149708 2.988326 2.192599 4.711454 3.466847 4.261536 5.908509 5.451970 1.095071 3.980668 3.546785 3.121611 2.177677 3.461390 6.573257 6.028954 6.048093 4.009702 7.040987 7.051948 7.481686 3.002612 5.165312 5.181073 5.232083 6.541738 6.181287 0.000000 8.534447 12.907105 2.898799 6.538659 8.182645 5.992213 4.523795 3.497669 7.001724 2.198568 4.214073 2.982292 8.416309 3.981079 1.095343 6.588830 7.560960 3.465020 2.182104 3.383460 9.114004 9.290332 7.627391 10.467830 10.623254 11.135932 6.316029 7.035812 6.851848 5.059855 4.014786 2.471175 5.075926 0.000000 6.405270 8.300119 4.235513 2.180868 3.371246 2.879975 2.928920 3.474743 3.417013 4.239834 3.501917 5.405974 4.328906 4.025458 5.294600 1.086620 3.279931 5.096606 5.641514 6.700935 5.635215 4.329508 2.274298 6.685009 5.599687 6.640232 3.880559 2.890055 4.243165 3.892327 5.369582 5.674564 4.006750 6.077271 0.000000 4.630974 5.844095 6.377387 2.183066 2.170183 2.879896 4.110832 4.526048 3.730808 5.953441 5.420015 7.821430 3.448096 4.241189 6.926813 3.285715 1.088033 5.494863 6.709781 8.512219 3.834645 3.626938 3.245482 4.368277 4.172596 4.500064 2.500533 4.364670 4.539502 5.916790 8.085646 8.385816 3.319907 7.985307 4.273598 0.000000 8.192529 11.484714 5.278087 5.295366 5.917035 5.456712 4.788537 3.430083 6.998012 3.894321 5.689827 6.391733 7.896463 2.169813 3.451502 5.587518 5.518966 1.095413 2.181308 6.902445 8.442668 8.521476 5.941622 9.482158 9.549258 9.975700 5.341021 7.351925 7.312025 6.773617 7.275939 6.306030 2.504583 4.354788 5.788100 5.717328 0.000000 9.224500 13.185366 4.698831 6.701118 7.798330 6.524124 5.348565 3.926639 7.885245 3.410225 5.672696 5.296853 9.087849 3.451502 2.168821 6.810255 7.334011 2.183708 1.095715 5.659315 9.709744 9.853251 7.483366 10.929286 11.056691 11.532545 6.612520 8.079683 7.960417 6.709328 6.310064 4.895895 4.352747 2.506860 6.615335 7.657593 2.497408 0.000000 7.447664 12.491493 2.794859 7.132718 9.201122 6.052329 4.675965 4.325627 6.610062 3.146864 3.869902 2.197120 8.008654 5.286024 3.198961 7.517561 8.264124 5.297256 4.393463 1.103793 8.434774 9.149519 8.782611 9.816532 10.448914 10.723817 6.242049 6.784219 6.028747 4.290884 3.109059 2.555022 6.256563 2.813820 7.009414 8.492447 6.274448 4.900554 0.000000 8.135331 13.073273 3.461812 8.005743 10.156253 6.894204 5.560185 5.529877 7.114692 4.316398 4.404057 2.188281 8.543547 6.682930 4.532710 8.234805 9.264496 6.809930 5.869453 1.105194 9.045120 9.629315 9.577173 10.433791 10.954813 11.293142 7.261787 7.087163 6.445781 4.433599 2.528611 2.519749 7.636485 3.977883 7.557599 9.586608 7.836652 6.365323 1.790251 0.000000 6.380697 11.462247 2.800773 6.819781 9.044738 5.544883 4.382323 4.605708 5.694145 3.739154 3.313227 2.195120 7.039696 5.820802 4.378502 7.288680 8.017274 6.232556 5.618688 1.104012 7.399136 8.231881 8.641600 8.769928 9.497065 9.710520 5.782149 5.856949 4.918250 3.299104 2.541352 3.108682 6.633364 4.245992 6.771704 8.213871 7.269530 6.331040 1.786341 1.791058 0.000000 4.984239 4.963562 6.577289 3.079889 3.680370 3.497138 4.703148 5.872694 2.742075 6.899964 5.281729 7.694328 2.169370 6.417037 8.199130 3.190834 3.382854 7.775665 8.564034 8.662394 3.405581 1.095610 3.543652 3.919802 2.167321 3.414530 4.087243 2.467239 3.717664 5.111057 7.411595 8.342401 5.977921 9.031906 3.599040 3.880204 8.370885 9.624065 9.119349 9.532692 8.282905 0.000000 7.912420 8.174337 6.845674 3.296340 2.176945 4.715452 5.255701 5.477607 5.337156 6.495814 6.167495 8.090086 5.566540 5.331966 7.280212 2.241441 3.218679 6.238893 7.146764 9.357764 6.747370 4.977776 1.087677 7.364825 5.742887 6.897722 5.354027 5.002931 6.380515 6.615753 8.139958 8.241340 4.833803 8.167849 2.802647 4.239141 6.488065 7.962494 9.523117 10.252709 9.444751 4.189405 0.000000 2.888720 2.924727 8.709249 5.948821 6.674690 5.471190 6.791361 7.875712 4.756993 8.967400 7.423009 9.774427 3.472788 8.247417 10.219212 7.064046 5.705714 9.574395 10.472338 10.004632 2.183178 3.916686 7.432033 1.092426 3.452670 2.184956 4.962246 5.565607 4.827319 7.224397 9.695977 10.726260 7.670336 11.078969 7.679301 5.063967 10.040505 11.501254 10.267179 10.920456 9.198747 5.012213 8.361541 0.000000 5.728403 2.933462 8.923419 5.021708 4.798738 5.490908 6.898364 8.012527 4.735668 9.170696 7.589711 10.068437 3.467597 8.344559 10.449224 5.327257 4.681359 9.713090 10.672581 10.907301 3.896073 2.182747 5.183781 3.448852 1.092980 2.178324 5.692762 4.776536 5.541768 7.392064 9.796356 10.774564 7.687575 11.343737 5.952947 4.757592 10.152054 11.717488 11.325718 11.798730 10.407359 2.504545 5.681291 4.354362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3192468 0.0922623 0.0802755</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= 292 292 292 292 293 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 20503 NPrTT= 102979 LenC2= 16943 LenP2D= 52026.</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= 314 RedAO= T EigKep= 6.03D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 293 293 293 293 293 MxSgAt= 45 MxSgA2= 45.</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">-1894.08263763469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.15645663188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073818997193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.40977584140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253319209522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.42155065983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011774818428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50518371548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083633055652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50787216203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002688446545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50814415329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271991262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50825207145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107918156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50826679880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014727359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50838346395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116665145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50839445171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010987759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50839199574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002455969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50839494023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002944494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50839502232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50839502482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50839502500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.50839502501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1894.50839503</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">1.887948705962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.445868692492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.165538290961e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      318196 IEndB=      318196 NGot=   402653184 MDV=   402450539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450539 LenY=   402351502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.75564549e+00 -1.60778148e+00 1.33406940e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">17 17 7 7 7 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031263475 -0.029795342 -0.021458246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044215454 -0.001630518 -0.014532765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729712 0.000078950 0.002307927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009036883 0.007688684 -0.007426627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009085478 0.001574688 -0.007548913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000854908 -0.001703614 -0.005875012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001302641 -0.002282350 -0.005600177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004321166 -0.002120247 0.008888224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004224109 -0.009144923 0.008867062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003877151 0.000945337 0.006754865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007922432 0.002337388 -0.008854347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002263358 0.008685991 0.001175578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004130497 0.000846828 0.009434328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014047522 0.000469636 0.004665900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002296119 -0.004632791 0.019230831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008078192 0.002686319 -0.004756342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017051467 0.006060019 0.015164220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011061471 0.001208679 -0.011330450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003195135 0.003720809 -0.017140925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002031453 -0.007967285 -0.001040854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021563721 0.018200640 0.012465612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233757 0.003209205 0.003994897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612106 -0.011296954 -0.004104581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001144278 -0.002823872 -0.003790041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004996540 0.006813368 0.005130390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023207369 0.001536123 0.008449288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002254517 0.003896010 0.013130808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554808 0.002960307 -0.004076562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000997973 0.004369204 -0.004165513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357156 -0.002284491 0.008922849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000528253 -0.000523711 -0.006094231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005747304 -0.002242642 0.000629711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003892686 0.001751120 -0.003726231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007220997 -0.001499308 0.001963658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008133557 -0.004536397 0.003929460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003297338 -0.002812431 -0.004577048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293460 0.001199122 -0.004479690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003942892 -0.000119894 -0.001719234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001675389 0.000831062 -0.003636025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004184712 -0.000956510 0.004368601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004802929 -0.000451410 0.001620115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849459 0.000014696 0.001092255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001994126 0.007744763 0.004409684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000345573 -0.000643257 -0.000753846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001624364 0.000638998 0.000091396</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044215454</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008700950</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">-1894.52532368849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534687772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023189221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534664967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534700388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000354203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534701740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534702389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534702415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534702418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534702423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1894.52534702</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.887058894788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.387147275633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.136704557612e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      318196 IEndB=      318196 NGot=   402653184 MDV=   402450539</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450539 LenY=   402351502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string" dictRef="x:label" size="314">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V 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="314">-100.718710 -100.711813 -14.055573 -14.053571 -13.978350 -9.985245 -9.982373 -9.970699 -9.958847 -9.944967 -9.942352 -9.942270 -9.940746 -9.939204 -9.931778 -9.931457 -9.925282 -9.923809 -9.912932 -9.910264 -9.909294 -9.908398 -9.906138 -9.905195 -9.903531 -9.899801 -9.197691 -9.190796 -7.023299 -7.016668 -7.009846 -7.009433 -7.002787 -7.002405 -0.931533 -0.913705 -0.836305 -0.814818 -0.799766 -0.774210 -0.764295 -0.747233 -0.726646 -0.700253 -0.691189 -0.678227 -0.668506 -0.667120 -0.645316 -0.611558 -0.587723 -0.574957 -0.562147 -0.547630 -0.537757 -0.532721 -0.519514 -0.506573 -0.486428 -0.472389 -0.466841 -0.452076 -0.447530 -0.430655 -0.427857 -0.424469 -0.414914 -0.408568 -0.402590 -0.398606 -0.391469 -0.389008 -0.383940 -0.383242 -0.371521 -0.366380 -0.365186 -0.360724 -0.353152 -0.350233 -0.348725 -0.338465 -0.335183 -0.330998 -0.327611 -0.319693 -0.314825 -0.299178 -0.293814 -0.285868 -0.284433 -0.276472 -0.251532 -0.243012 -0.234992 -0.226216 -0.206522 -0.206113 -0.200732 -0.186099 -0.063991 -0.061207 -0.052212 -0.045234 -0.016797 -0.013636 -0.003964 0.007175 0.022150 0.065072 0.065479 0.075790 0.083649 0.084794 0.095090 0.095897 0.102113 0.103757 0.108453 0.111133 0.112697 0.123277 0.127338 0.130770 0.134563 0.138506 0.143147 0.145762 0.150189 0.151979 0.153273 0.159583 0.164972 0.170210 0.178596 0.181258 0.186999 0.190447 0.200099 0.211727 0.215199 0.222179 0.226732 0.230080 0.234171 0.244341 0.249666 0.253641 0.255001 0.257727 0.263347 0.266932 0.275000 0.276996 0.279493 0.285154 0.296779 0.307431 0.311064 0.314614 0.319890 0.321827 0.325475 0.331908 0.337978 0.341963 0.342662 0.345593 0.349267 0.359066 0.361901 0.363776 0.368378 0.374285 0.376204 0.382774 0.385935 0.391277 0.392035 0.400076 0.407001 0.409787 0.412013 0.416505 0.419672 0.425312 0.431425 0.432900 0.441777 0.446065 0.453958 0.459449 0.469744 0.481782 0.485415 0.489483 0.497468 0.502074 0.511160 0.517069 0.523277 0.541332 0.547506 0.550994 0.552580 0.562285 0.585247 0.588100 0.595060 0.601389 0.613311 0.619009 0.627332 0.637639 0.645710 0.654220 0.656020 0.668461 0.680102 0.692016 0.704762 0.712909 0.719825 0.723728 0.736064 0.740673 0.756344 0.759189 0.781740 0.800627 0.818258 0.834450 0.839534 0.853746 0.858863 0.878291 0.892235 0.897456 0.903645 0.919429 0.933461 0.944106 0.961313 0.965676 0.970696 0.974736 0.989325 1.005016 1.010374 1.016875 1.029907 1.049910 1.058857 1.070376 1.084394 1.094393 1.102912 1.115895 1.119736 1.127669 1.148648 1.160401 1.167907 1.181889 1.199920 1.209125 1.227713 1.249193 1.268884 1.288260 1.300046 1.317309 1.337847 1.353123 1.404965 1.461383 1.480673 1.510647 1.521598 1.542096 5.865081 5.876375 5.892984 5.900660 5.902956 5.924160 8.779980 8.858871 22.273325 22.352316 22.418796 22.489641 22.493858 22.499203 22.525363 22.557242 22.579862 22.598447 22.603746 22.625045 22.641681 22.650078 22.669938 22.681067 22.684998 22.692736 22.760226 22.765508 22.804607 31.478497 31.529885 31.530521 217.676121 217.771448</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="314">137.016849 137.016885 22.045227 22.045014 22.047876 15.955204 15.956536 15.958459 15.959052 15.954449 15.954522 15.955011 15.953230 15.953677 15.954291 15.954642 15.955489 15.955830 15.953381 15.954836 15.952088 15.955873 15.957060 15.956374 15.954618 15.956104 21.398207 21.398131 20.479413 20.478973 20.497398 20.497454 20.497642 20.497717 1.797942 1.814663 1.809310 1.870599 2.537231 1.565649 2.372389 1.606101 1.763267 1.722768 1.869676 1.804110 1.686044 1.680185 1.731214 1.646680 1.551011 1.516182 1.539099 1.639792 1.586233 1.579617 1.480216 1.353561 1.230970 1.293543 1.331285 1.343727 1.431837 1.265674 1.440082 1.390593 1.154959 1.258282 1.464310 1.429588 1.465619 1.401868 1.324255 1.439583 1.215908 1.580392 1.287714 1.389964 1.361747 1.281523 1.182286 1.352790 1.573959 1.381970 1.213534 1.794770 1.450840 1.481920 1.131127 1.878988 2.340082 2.409382 1.275723 1.548940 1.665331 1.700490 1.710771 1.422074 1.270895 1.459102 1.464624 1.636184 1.431978 2.692305 1.556174 1.745388 2.751386 1.614730 1.679056 1.274007 1.437245 1.278322 1.119461 1.568976 1.382581 1.445179 1.369660 1.271381 1.374192 1.327049 1.407026 1.261855 1.465729 1.165666 1.434216 1.229379 1.293300 1.257632 1.265507 1.399934 1.198989 1.448734 1.411705 1.367871 1.318244 1.394586 1.423339 1.349404 1.786937 1.340883 1.192199 1.247402 1.146568 1.400230 1.255925 1.222466 1.343358 1.588534 1.448053 1.083272 1.542885 1.358103 1.735619 1.662296 1.612906 1.693828 1.537284 1.640669 1.546167 1.567420 1.816359 1.732721 1.472100 2.031310 1.917450 1.690628 1.918230 1.849416 1.634103 1.882292 1.634357 1.708391 1.969774 2.045377 1.758357 1.734877 1.893546 2.146258 1.784149 2.052456 1.837248 2.160785 1.854031 1.852815 1.914004 1.874040 2.019978 1.930460 2.294097 2.005612 1.944274 2.404164 2.150906 2.184402 1.984602 3.080632 2.002991 2.283001 2.301067 2.165686 2.015999 2.356321 2.193776 2.292507 2.538091 2.113995 2.554437 1.966774 2.781665 2.706853 2.827071 2.109711 2.563018 2.803240 2.541285 2.555940 1.970364 2.412856 2.931817 2.871333 2.482929 2.740255 2.446394 2.651887 2.344041 2.654269 2.769745 2.359340 2.585693 2.321101 2.816441 2.677601 2.476774 2.684535 2.850750 2.737146 2.575453 2.726113 2.843431 2.935288 2.815319 2.946960 2.934974 2.915087 2.824403 2.905969 2.885255 2.978180 3.168063 2.880013 2.821589 2.827781 2.589678 2.960414 2.610135 3.140725 2.726285 3.075961 2.918693 2.950961 2.970851 2.880480 2.890314 2.728569 3.072272 2.858049 3.078148 2.848707 2.953940 2.956600 3.003949 2.798530 3.044632 2.932246 3.102541 3.213075 3.219512 3.513986 3.710953 3.813464 16.518640 16.516389 16.543481 16.572928 16.554103 16.515917 34.842414 34.901153 57.408153 57.405513 57.400200 57.406884 57.398601 57.407364 57.408416 57.407173 57.402212 57.412802 57.381714 57.406651 57.398456 57.402352 57.398325 57.388371 57.400072 57.399036 57.390265 57.384676 57.383134 80.073368 80.069064 80.071847 561.895536 562.003563</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.887058894788D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10252.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T15:06:46.000+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="45">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</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="314">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="314">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="314">0.74384 1.22401 0.97480 1.00986 1.08907 0.93068 1.79734 1.78971 1.80038 0.22768 0.22845 0.22778 0.85459 0.75588 0.88993 0.85764 0.72394 0.93011 0.74384 1.22402 0.97466 1.01028 1.08969 0.92717 1.78273 1.80321 1.80151 0.22885 0.22730 0.22775 0.66881 0.92882 0.90386 0.57871 0.96876 0.95131 1.15916 0.83103 0.82215 0.71578 0.97177 1.09769 1.02046 0.07064 0.32310 0.16122 1.15927 0.83097 0.83608 0.69547 1.07183 0.97739 1.02319 0.30464 0.07342 0.15646 1.15987 0.83029 0.89238 0.77348 0.93967 0.98711 0.96512 0.28522 0.08433 0.18230 1.17435 0.81394 0.72900 0.65591 0.89331 0.76455 0.93841 0.04473 0.02250 0.16821 1.17424 0.81392 0.73797 0.41142 0.88441 0.86765 0.87914 -0.21562 0.13173 -0.05625 1.17429 0.81377 0.74687 0.49303 0.88912 0.84423 0.89541 -0.12075 0.13951 0.01471 1.17423 0.81409 0.71740 0.73135 0.85620 0.94036 0.88961 0.04720 0.25783 0.16288 1.17431 0.81387 0.75799 0.32743 0.95715 0.82794 0.81430 -0.08924 0.14579 0.02611 1.17433 0.81406 0.74839 0.56149 0.80396 0.86819 0.93251 0.07470 0.23934 0.20962 1.17431 0.81430 0.73477 0.63615 0.88459 0.88483 0.86914 0.14283 0.09630 0.14016 1.17437 0.81386 0.75178 0.38222 0.90607 0.87235 0.81152 -0.14056 -0.25294 0.02822 1.17436 0.81399 0.75026 0.56872 0.93987 0.80348 0.87308 0.13787 0.19691 0.12976 1.17432 0.81411 0.74599 0.53445 0.91718 0.82883 0.88886 0.12312 0.21192 0.12059 1.17434 0.81430 0.76030 0.42982 0.88907 0.83627 0.88563 0.21504 -0.01347 0.19687 1.17437 0.81427 0.77521 0.41711 0.83627 0.88296 0.86616 0.18383 0.11152 0.15197 1.17440 0.81414 0.75213 0.52924 0.90401 0.81235 0.89173 -0.03597 0.23125 0.18390 1.17441 0.81415 0.75298 0.53959 0.93010 0.80015 0.87128 0.09909 0.18185 0.06878 1.17425 0.81438 0.72654 0.68103 0.92347 0.86203 0.92399 0.21734 0.12481 0.21086 1.17450 0.81376 0.74006 0.76334 0.88482 0.79385 0.85017 0.08002 0.04849 0.19989 1.17440 0.81399 0.75577 0.55729 0.90842 0.89095 0.80837 0.06360 0.15963 0.24478 1.17438 0.81428 0.76103 0.50647 0.82467 0.95002 0.82576 0.19478 0.16531 0.13494 1.17434 0.81402 0.75061 0.52140 0.89057 0.90284 0.83558 0.00417 0.11912 0.20413 1.17437 0.81408 0.75303 0.52353 0.91737 0.89601 0.80692 0.06701 0.11717 0.15536 1.17450 0.81399 0.74975 0.66248 0.75912 0.92383 0.85011 -0.03447 0.03558 0.17345 0.51179 0.23447 0.51235 0.25806 0.50889 0.25181 0.51634 0.21839 0.51467 0.26541 0.51409 0.25968 0.51498 0.23739 0.51585 0.25087 0.51061 0.21329 0.51246 0.22344 0.51578 0.25917 0.51598 0.26134 0.50963 0.25167 0.50871 0.27156 0.50959 0.26074 0.51238 0.22890 0.51422 0.23394 0.50698 0.21211 0.51029 0.22688</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl N N N C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.055706 -0.041267 -0.173010 -0.128720 -0.099773 -0.204914 0.371376 0.109802 -0.591153 0.244340 -0.426593 -0.377365 0.653120 -0.388297 -0.359371 -0.188152 -0.213658 -0.257194 -0.232362 -0.658709 -0.348891 -0.377190 -0.351642 -0.216783 -0.224853 -0.108338 0.253733 0.229590 0.239302 0.265271 0.219922 0.226231 0.247627 0.233280 0.276097 0.264102 0.225057 0.222685 0.238699 0.219726 0.229676 0.258722 0.251839 0.280915 0.262829</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">-1.77981111e+00 -1.36509036e+00 1.73628911e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.5238 -3.4697 4.4132</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2097</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.3588 -176.2893 -157.6070</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9427 -4.0300 2.5922</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0596 -10.8709 7.8114 2.9427 -4.0300 2.5922</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-377.2470 45.6651 1.8169 -88.0640 -2.5679 34.1562 -90.4583 18.8183 36.6474 51.7901</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13202.5346 -3198.5652 -1360.7397 290.8973 16.2121 82.1681 437.9867 50.3180 273.4786 -2714.1382 -2340.8241 -760.3651 77.6702 40.1328 31.0978</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1894.525347</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.79E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.878E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2747024,-8.0822808,5.8075784,2.187834,-2.9962111,1.9272276</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H19Cl2N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7798111 -1.3650904 1.7362891</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.20077608"
                        y3="-3.13694096"
                        z3="-0.585631">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018564 0.000022036 0.000014520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000053590 0.000001958 0.000014145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017953 0.000024002 -0.000015581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000041671 0.000022757 -0.000011644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004540 -0.000017204 0.000022327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000020851 -0.000000498 0.000021278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000037665 -0.000031412 0.000005137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000037934 0.000009383 -0.000013891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000038507 0.000009357 0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000035956 -0.000010260 0.000019319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003649 0.000021953 0.000013106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003410 -0.000043086 -0.000010357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000045746 -0.000011488 -0.000003578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006320 -0.000006976 -0.000026653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006615 0.000019598 -0.000010794</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021610 -0.000033732 -0.000003582</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018645 -0.000002007 -0.000005037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004613 -0.000011411 0.000008650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007234 0.000031040 0.000005602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014575 -0.000038908 -0.000020486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000516 -0.000008814 0.000012403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018516 0.000020802 -0.000008593</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000230 0.000007118 -0.000000497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003014 0.000001662 0.000000463</array>
                     </property>
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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>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002104 -0.000002624 -0.000002806</array>
                     </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>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002966 0.000003825 0.000000799</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="7.07564755"
                        y3="-0.51281065"
                        z3="-0.38223279"/>
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                        x3="-3.28030006"
                        y3="-0.91593052"
                        z3="1.27803371"/>
                  <atom elementType="N"
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                        x3="0.50248502"
                        y3="1.34348339"
                        z3="-0.20654468"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.49506398"
                        y3="3.19502473"
                        z3="-1.07229207"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.16571783"
                        y3="-0.0923231"
                        z3="0.001279"/>
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                        id="a7"
                        x3="-1.30694064"
                        y3="-0.27481841"
                        z3="0.29600875"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.40550421"
                        y3="0.18147061"
                        z3="-0.54008082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.08356765"
                        y3="-0.71207334"
                        z3="1.10439404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.62599874"
                        y3="-0.24112658"
                        z3="0.09561111"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.88327105"
                        y3="-0.93647896"
                        z3="1.38328226"/>
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                        id="a12"
                        x3="-4.2208863"
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                        z3="2.19206688"/>
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                        x3="2.55460608"
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                        x3="-2.47722184"
                        y3="0.91077798"
                        z3="-1.75695207"/>
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                        id="a15"
                        x3="-4.89844813"
                        y3="0.03260858"
                        z3="-0.45535452"/>
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                        y3="2.41203556"
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                  <atom elementType="C"
                        id="a17"
                        x3="1.31495929"
                        y3="1.86546006"
                        z3="-1.21261274"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74228298"
                        y3="1.18534865"
                        z3="-2.30997313"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.93950391"
                        y3="0.75079127"
                        z3="-1.66705967"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.6418712"
                        y3="-2.98840491"
                        z3="1.70532589"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.18226079"
                        y3="-1.69844172"
                        z3="-0.01333103"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.37489343"
                        y3="0.41457594"
                        z3="1.12991416"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.7694111"
                        y3="3.54069494"
                        z3="0.08132877"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.5458015"
                        y3="-1.67601163"
                        z3="-0.36506092"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.74402933"
                        y3="0.48386913"
                        z3="0.79666093"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.30953426"
                        y3="-0.57038429"
                        z3="0.05508101"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.40781283"
                        y3="-0.59086965"
                        z3="-0.95906317"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.91668135"
                        y3="-0.16021108"
                        z3="2.04725626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.75835062"
                        y3="-1.75652301"
                        z3="1.25624502"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.40912286"
                        y3="-1.42681441"
                        z3="2.23191173"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.74067125"
                        y3="-1.65249649"
                        z3="3.18483768"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.11007727"
                        y3="-0.93735905"
                        z3="2.30930478"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.56686018"
                        y3="1.26539074"
                        z3="-2.25159634"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.82297657"
                        y3="-0.29532917"
                        z3="0.03196494"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.51409641"
                        y3="2.28530973"
                        z3="1.47741183"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.74346597"
                        y3="1.24895636"
                        z3="-2.00009057"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.81381964"
                        y3="1.74739641"
                        z3="-3.24747703"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.90848602"
                        y3="0.98215003"
                        z3="-2.12328076"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.1293975"
                        y3="-2.9350218"
                        z3="0.71647466"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.35337916"
                        y3="-3.44295648"
                        z3="2.41848353"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.7649232"
                        y3="-3.65339968"
                        z3="1.61822777"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.92123758"
                        y3="1.2349087"
                        z3="1.6970219"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.72551603"
                        y3="4.57014229"
                        z3="0.4296861"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.99296765"
                        y3="-2.48822948"
                        z3="-0.94276164"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.35126849"
                        y3="1.34054948"
                        z3="1.09991803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.1507999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19Cl2N3/c1-2-25-13-18(17-5-3-4-6-20(17)25)21(26-10-9-24-14-26)11-15-7-8-16(22)12-19(15)23/h3-10,12-14,21H,2,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,18,19,14,15,22,25,23,16,9,24,11,17,13,26,8,7,21,10,6,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:45ClClNNN2CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s3s8;s3s7;s3;s9;s8;s10;s4;s4s5;s14;s15s18;s12;s1s13;s13;s5s16;s21;s22;s2s24s25;s6;s9;s9;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180647</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H19Cl2N3)]</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="2.20078"
                        y3="-3.13694"
                        z3="-0.58563"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.07565"
                        y3="-0.51281"
                        z3="-0.38223"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.2803"
                        y3="-0.91593"
                        z3="1.27803"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.50249"
                        y3="1.34348"
                        z3="-0.20655"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.49506"
                        y3="3.19503"
                        z3="-1.07229"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.16572"
                        y3="-0.09232"
                        z3="0.00128"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30694"
                        y3="-0.27482"
                        z3="0.29601"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4055"
                        y3="0.18147"
                        z3="-0.54008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.08357"
                        y3="-0.71207"
                        z3="1.10439"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.6260"
                        y3="-0.24113"
                        z3="0.09561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.88327"
                        y3="-0.93648"
                        z3="1.38328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.22089"
                        y3="-1.58426"
                        z3="2.19207"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.55461"
                        y3="-0.67804"
                        z3="0.74183"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47722"
                        y3="0.91078"
                        z3="-1.75695"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.89845"
                        y3="0.03261"
                        z3="-0.45536"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.15409"
                        y3="2.41204"
                        z3="0.62994"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.31496"
                        y3="1.86546"
                        z3="-1.21261"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74228"
                        y3="1.18535"
                        z3="-2.30997"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.9395"
                        y3="0.75079"
                        z3="-1.66706"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.64187"
                        y3="-2.98841"
                        z3="1.70533"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.18226"
                        y3="-1.69844"
                        z3="-0.01333"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.37489"
                        y3="0.41458"
                        z3="1.12991"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.76941"
                        y3="3.5407"
                        z3="0.08133"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.5458"
                        y3="-1.67601"
                        z3="-0.36506"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.74403"
                        y3="0.48387"
                        z3="0.79666"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.30953"
                        y3="-0.57038"
                        z3="0.05508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.40781"
                        y3="-0.59087"
                        z3="-0.95906"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.91668"
                        y3="-0.16021"
                        z3="2.04726"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.75835"
                        y3="-1.75652"
                        z3="1.25625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.40912"
                        y3="-1.42681"
                        z3="2.23191"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.74067"
                        y3="-1.6525"
                        z3="3.18484"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.11008"
                        y3="-0.93736"
                        z3="2.30931"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.56686"
                        y3="1.26539"
                        z3="-2.2516"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.82298"
                        y3="-0.29533"
                        z3="0.03197"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.5141"
                        y3="2.28531"
                        z3="1.47741"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.74347"
                        y3="1.24896"
                        z3="-2.00009"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.81382"
                        y3="1.7474"
                        z3="-3.24748"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.90849"
                        y3="0.98215"
                        z3="-2.12328"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.1294"
                        y3="-2.93502"
                        z3="0.71648"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.35338"
                        y3="-3.44296"
                        z3="2.41848"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.76492"
                        y3="-3.6534"
                        z3="1.61823"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.92124"
                        y3="1.23491"
                        z3="1.69702"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.72552"
                        y3="4.57014"
                        z3="0.42969"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.99297"
                        y3="-2.48823"
                        z3="-0.94276"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.35127"
                        y3="1.34055"
                        z3="1.09992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <formula concise="C 21 H 19 Cl 2 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.1507999999997</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/C21H19Cl2N3/c1-2-25-13-18(17-5-3-4-6-20(17)25)21(26-10-9-24-14-26)11-15-7-8-16(22)12-19(15)23/h3-10,12-14,21H,2,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,18,19,14,15,22,25,23,16,9,24,11,17,13,26,8,7,21,10,6,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:45ClClNNN2CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s3s8;s3s7;s3;s9;s8;s10;s4;s4s5;s14;s15s18;s12;s1s13;s13;s5s16;s21;s22;s2s24s25;s6;s9;s9;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/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-6361.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=000180647-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180647</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 35 14 14 14 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 34.9688527 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 3 2 2 2 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000183 0.000042 0.075959 0.025568</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.425084e-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">2468.8584108537</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="2.200776"
                                 y3="-3.136941"
                                 z3="-0.585631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.075648"
                                 y3="-0.512811"
                                 z3="-0.382233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.2803"
                                 y3="-0.915931"
                                 z3="1.278034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.502485"
                                 y3="1.343483"
                                 z3="-0.206545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.495064"
                                 y3="3.195025"
                                 z3="-1.072292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.165718"
                                 y3="-0.092323"
                                 z3="0.001279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.306941"
                                 y3="-0.274818"
                                 z3="0.296009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.405504"
                                 y3="0.181471"
                                 z3="-0.540081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.083568"
                                 y3="-0.712073"
                                 z3="1.104394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.625999"
                                 y3="-0.241127"
                                 z3="0.095611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.883271"
                                 y3="-0.936479"
                                 z3="1.383282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.220886"
                                 y3="-1.584256"
                                 z3="2.192067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.554606"
                                 y3="-0.678035"
                                 z3="0.741829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.477222"
                                 y3="0.910778"
                                 z3="-1.756952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.898448"
                                 y3="0.032609"
                                 z3="-0.455355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.154087"
                                 y3="2.412036"
                                 z3="0.629937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.314959"
                                 y3="1.86546"
                                 z3="-1.212613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.742283"
                                 y3="1.185349"
                                 z3="-2.309973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.939504"
                                 y3="0.750791"
                                 z3="-1.66706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.641871"
                                 y3="-2.988405"
                                 z3="1.705326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.182261"
                                 y3="-1.698442"
                                 z3="-0.013331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.374893"
                                 y3="0.414576"
                                 z3="1.129914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.769411"
                                 y3="3.540695"
                                 z3="0.081329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.545802"
                                 y3="-1.676012"
                                 z3="-0.365061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.744029"
                                 y3="0.483869"
                                 z3="0.796661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.309534"
                                 y3="-0.570384"
                                 z3="0.055081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.407813"
                                 y3="-0.59087"
                                 z3="-0.959063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.916681"
                                 y3="-0.160211"
                                 z3="2.047256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.758351"
                                 y3="-1.756523"
                                 z3="1.256245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.409123"
                                 y3="-1.426814"
                                 z3="2.231912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.740671"
                                 y3="-1.652496"
                                 z3="3.184838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.110077"
                                 y3="-0.937359"
                                 z3="2.309305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.56686"
                                 y3="1.265391"
                                 z3="-2.251596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.822977"
                                 y3="-0.295329"
                                 z3="0.031965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.514096"
                                 y3="2.28531"
                                 z3="1.477412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.743466"
                                 y3="1.248956"
                                 z3="-2.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.81382"
                                 y3="1.747396"
                                 z3="-3.247477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.908486"
                                 y3="0.98215"
                                 z3="-2.123281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.129398"
                                 y3="-2.935022"
                                 z3="0.716475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.353379"
                                 y3="-3.442956"
                                 z3="2.418484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.764923"
                                 y3="-3.6534"
                                 z3="1.618228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.921238"
                                 y3="1.234909"
                                 z3="1.697022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.725516"
                                 y3="4.570142"
                                 z3="0.429686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.992968"
                                 y3="-2.488229"
                                 z3="-0.942762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.351268"
                                 y3="1.340549"
                                 z3="1.099918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 Cl 2 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.1507999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19Cl2N3/c1-2-25-13-18(17-5-3-4-6-20(17)25)21(26-10-9-24-14-26)11-15-7-8-16(22)12-19(15)23/h3-10,12-14,21H,2,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,18,19,14,15,22,25,23,16,9,24,11,17,13,26,8,7,21,10,6,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:45ClClNNN2CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s3s8;s3s7;s3;s9;s8;s10;s4;s4s5;s14;s15s18;s12;s1s13;s13;s5s16;s21;s22;s2s24s25;s6;s9;s9;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.540019 0.000000 6.200671 10.495935 0.000000 4.806464 6.832508 4.649558 0.000000 6.389731 6.735514 6.725183 2.272210 0.000000 3.708857 6.933327 3.766095 1.489343 3.704912 0.000000 4.612279 8.413350 2.295549 2.479008 4.665114 1.512909 0.000000 5.677301 9.507849 2.296759 3.149273 4.957740 2.641821 1.453990 0.000000 3.159798 6.176956 4.372076 2.506298 4.491404 1.563138 2.561096 3.959336 0.000000 6.542258 10.715755 1.404632 4.432456 6.276657 3.795808 2.327944 1.439549 4.839365 0.000000 5.039652 9.141048 1.401139 3.663005 5.874718 2.611683 1.397181 2.285140 2.988356 2.275678 0.000000 7.166881 11.635579 1.472011 6.052704 8.134473 5.125203 3.714935 3.725324 5.484612 2.559886 2.556989 0.000000 2.816658 4.661613 5.864319 3.032680 4.406161 2.568708 3.908054 5.194683 1.515442 6.229636 4.491437 6.987970 0.000000 6.296006 9.755705 3.632209 3.386687 4.633098 3.329072 2.643831 1.420495 4.847698 2.465474 3.691369 4.986011 5.838452 0.000000 7.775732 11.986735 2.553971 5.563306 7.159503 5.086246 3.682116 2.498821 6.226707 1.413372 3.662105 3.175246 7.581971 2.885770 0.000000 6.038020 7.582033 4.826014 1.401031 2.304100 2.582084 3.076572 3.591082 3.293797 4.649067 3.991354 6.127886 3.914531 3.856786 5.689257 0.000000 5.118769 6.287388 5.920799 1.394542 1.349026 2.574335 3.705549 4.138836 3.473577 5.528311 4.981788 7.357851 3.438886 3.948210 6.522209 2.245297 0.000000 7.548211 11.118793 4.183611 4.739986 5.744602 4.716652 3.854104 2.434598 6.208619 2.799141 4.647388 5.307366 7.241306 1.407693 2.470857 5.032845 5.219430 0.000000 8.201680 12.149541 3.768886 5.665654 6.908813 5.436680 4.254530 2.831142 6.789575 2.411681 4.635949 4.567463 8.000373 2.469111 1.409149 5.829288 6.369248 1.426715 0.000000 7.217504 12.156756 2.516268 6.991774 9.143956 5.865491 4.524543 4.482332 6.190594 3.342262 3.453113 1.544597 7.619411 5.645946 3.723023 7.302221 8.219379 5.861067 5.044121 0.000000 1.833063 4.086597 6.636614 4.058551 5.283375 3.417508 4.719675 5.919008 2.574247 6.963335 5.309494 7.725503 1.416138 6.471321 8.275855 5.145839 4.198392 7.844751 8.642721 8.113866 0.000000 4.115206 4.103928 6.788504 3.301472 4.014270 3.439414 4.805230 6.021313 2.553460 7.107195 5.434872 7.925866 1.420310 6.544269 8.432505 3.822750 3.440323 7.942362 8.778685 8.728109 2.410179 0.000000 6.861812 7.510954 6.139526 2.232008 1.406023 3.683704 4.349191 4.663756 4.385361 5.798449 5.364410 7.458110 4.628268 4.564687 6.687251 1.397664 2.185937 5.623288 6.590306 8.634147 5.768827 4.202462 0.000000 2.771662 2.784502 8.032768 5.048850 5.790870 4.671982 6.054334 7.197328 3.882723 8.309600 6.703476 9.132477 2.487172 7.612602 9.597989 6.081884 4.868133 8.981226 9.877024 9.509060 1.408354 2.824276 6.455573 0.000000 4.635637 2.796356 8.159719 4.442528 4.625919 4.682474 6.118864 7.279708 3.863153 8.430567 6.803133 9.305590 2.479234 7.671353 9.733886 4.981284 4.207671 9.064256 9.995598 10.048755 2.803157 1.410813 5.064926 2.460483 0.000000 4.081924 1.820362 8.683333 5.180642 5.477176 5.166264 6.627454 7.774401 4.356595 8.941689 7.323564 9.819549 2.841274 8.130859 10.238508 5.983638 4.847372 9.519006 10.476357 10.373071 2.408835 2.422447 6.124898 1.407913 1.407546 0.000000 3.136343 6.693194 4.325788 2.077731 3.940550 1.108790 2.148366 2.947339 2.174670 4.184053 3.294707 5.686940 2.740320 3.348880 5.366456 3.406867 2.630733 4.712028 5.558337 6.192451 3.133478 3.765410 4.275862 4.318949 4.800042 5.005575 0.000000 4.176352 6.630205 4.333297 2.740853 4.617761 2.180499 2.832754 4.224686 1.105166 4.944836 2.980467 5.333242 2.157563 5.209376 6.333717 3.034270 3.858590 6.519350 6.994353 6.246047 3.427102 2.686020 4.193240 4.613832 4.077673 4.840884 3.079345 0.000000 2.716367 6.643769 4.125260 3.437333 5.521110 2.166960 2.717155 4.122206 1.104401 4.781843 2.768895 5.069343 2.157381 5.163602 6.174945 4.258436 4.418578 6.451994 6.877346 5.557122 2.736884 3.402341 5.425962 4.120667 4.595237 4.854172 2.527689 1.788569 0.000000 4.888195 8.925273 2.161524 4.156304 6.380710 3.039196 2.255051 3.356084 2.827660 3.299117 1.088769 2.816449 4.300252 4.745125 4.639688 4.443728 5.488574 5.735482 5.692762 3.628570 5.118174 5.243274 5.834995 6.501346 6.600904 7.114240 3.765950 2.654759 2.399704 0.000000 7.191718 11.446206 2.095321 6.203365 8.308702 5.275326 4.020743 4.361322 5.337221 3.398299 2.684813 1.104924 6.822637 5.708587 4.175049 6.181996 7.567892 6.184360 5.545620 2.187640 7.626099 7.689392 7.545982 9.014875 9.069596 9.637041 5.958933 5.021149 4.896069 2.528857 0.000000 8.165010 12.486653 2.100491 6.559923 8.493508 5.820230 4.353868 4.084788 6.313779 2.754572 3.357052 1.105840 7.827617 5.184784 2.937511 6.461435 7.844794 5.264454 4.323242 2.188789 8.645042 8.672566 7.719147 10.046584 10.070322 10.666981 6.422569 6.082306 6.018173 3.733981 1.775740 0.000000 6.029183 9.019394 4.489135 2.910416 3.806524 3.149708 2.988326 2.192599 4.711454 3.466847 4.261536 5.908509 5.451970 1.095072 3.980667 3.546785 3.121610 2.177678 3.461390 6.573257 6.028954 6.048092 4.009702 7.040987 7.051948 7.481686 3.002612 5.165312 5.181073 5.232083 6.541738 6.181287 0.000000 8.534448 12.907106 2.898800 6.538659 8.182645 5.992213 4.523795 3.497670 7.001724 2.198568 4.214073 2.982293 8.416310 3.981080 1.095344 6.588831 7.560960 3.465021 2.182104 3.383461 9.114005 9.290332 7.627391 10.467831 10.623254 11.135932 6.316029 7.035812 6.851848 5.059855 4.014786 2.471175 5.075926 0.000000 6.405270 8.300119 4.235514 2.180868 3.371245 2.879975 2.928920 3.474743 3.417013 4.239835 3.501917 5.405975 4.328906 4.025458 5.294600 1.086619 3.279932 5.096606 5.641515 6.700936 5.635215 4.329508 2.274298 6.685009 5.599687 6.640232 3.880559 2.890055 4.243165 3.892327 5.369582 5.674565 4.006750 6.077272 0.000000 4.630974 5.844096 6.377387 2.183066 2.170184 2.879896 4.110833 4.526047 3.730808 5.953442 5.420015 7.821430 3.448096 4.241189 6.926812 3.285716 1.088034 5.494863 6.709781 8.512219 3.834645 3.626937 3.245483 4.368277 4.172596 4.500063 2.500534 4.364670 4.539502 5.916791 8.085646 8.385817 3.319907 7.985307 4.273598 0.000000 8.192529 11.484715 5.278087 5.295366 5.917035 5.456712 4.788537 3.430083 6.998012 3.894321 5.689827 6.391733 7.896463 2.169813 3.451501 5.587519 5.518966 1.095412 2.181308 6.902444 8.442668 8.521476 5.941622 9.482158 9.549258 9.975700 5.341022 7.351925 7.312025 6.773617 7.275939 6.306030 2.504583 4.354788 5.788100 5.717328 0.000000 9.224500 13.185367 4.698831 6.701118 7.798330 6.524125 5.348565 3.926639 7.885246 3.410225 5.672696 5.296854 9.087849 3.451502 2.168820 6.810255 7.334011 2.183708 1.095715 5.659316 9.709745 9.853250 7.483366 10.929286 11.056691 11.532545 6.612521 8.079683 7.960417 6.709328 6.310064 4.895895 4.352747 2.506861 6.615335 7.657593 2.497407 0.000000 7.447664 12.491494 2.794860 7.132719 9.201123 6.052330 4.675966 4.325628 6.610063 3.146864 3.869903 2.197120 8.008655 5.286025 3.198962 7.517562 8.264124 5.297257 4.393463 1.103793 8.434775 9.149519 8.782612 9.816533 10.448914 10.723817 6.242049 6.784219 6.028748 4.290884 3.109060 2.555022 6.256564 2.813820 7.009415 8.492447 6.274448 4.900554 0.000000 8.135331 13.073273 3.461811 8.005743 10.156253 6.894204 5.560185 5.529877 7.114692 4.316398 4.404057 2.188280 8.543547 6.682929 4.532711 8.234805 9.264496 6.809930 5.869453 1.105194 9.045120 9.629315 9.577172 10.433791 10.954812 11.293142 7.261787 7.087163 6.445782 4.433598 2.528611 2.519748 7.636485 3.977883 7.557599 9.586608 7.836652 6.365323 1.790251 0.000000 6.380697 11.462248 2.800773 6.819781 9.044738 5.544883 4.382323 4.605709 5.694146 3.739154 3.313227 2.195120 7.039696 5.820802 4.378503 7.288681 8.017274 6.232557 5.618688 1.104012 7.399136 8.231880 8.641600 8.769929 9.497064 9.710519 5.782149 5.856949 4.918250 3.299104 2.541352 3.108682 6.633364 4.245993 6.771704 8.213871 7.269530 6.331041 1.786342 1.791058 0.000000 4.984239 4.963562 6.577290 3.079890 3.680371 3.497139 4.703149 5.872695 2.742075 6.899965 5.281729 7.694329 2.169370 6.417037 8.199131 3.190834 3.382854 7.775666 8.564034 8.662394 3.405582 1.095610 3.543652 3.919803 2.167320 3.414529 4.087244 2.467240 3.717665 5.111057 7.411595 8.342401 5.977921 9.031907 3.599040 3.880205 8.370885 9.624065 9.119350 9.532692 8.282905 0.000000 7.912420 8.174338 6.845674 3.296341 2.176945 4.715452 5.255701 5.477606 5.337155 6.495814 6.167495 8.090086 5.566540 5.331966 7.280211 2.241440 3.218679 6.238893 7.146764 9.357763 6.747370 4.977775 1.087677 7.364825 5.742886 6.897721 5.354027 5.002931 6.380515 6.615753 8.139958 8.241340 4.833802 8.167849 2.802646 4.239141 6.488066 7.962494 9.523117 10.252708 9.444751 4.189405 0.000000 2.888720 2.924726 8.709249 5.948821 6.674690 5.471190 6.791362 7.875712 4.756993 8.967401 7.423010 9.774427 3.472788 8.247417 10.219212 7.064046 5.705714 9.574396 10.472338 10.004632 2.183178 3.916686 7.432033 1.092425 3.452670 2.184956 4.962246 5.565608 4.827319 7.224398 9.695978 10.726260 7.670336 11.078970 7.679301 5.063967 10.040505 11.501254 10.267180 10.920457 9.198747 5.012213 8.361541 0.000000 5.728402 2.933462 8.923418 5.021708 4.798738 5.490907 6.898364 8.012526 4.735667 9.170695 7.589711 10.068436 3.467597 8.344559 10.449223 5.327256 4.681359 9.713090 10.672580 10.907300 3.896073 2.182747 5.183780 3.448852 1.092980 2.178323 5.692761 4.776536 5.541767 7.392063 9.796355 10.774564 7.687574 11.343737 5.952946 4.757592 10.152054 11.717488 11.325718 11.798729 10.407358 2.504544 5.681291 4.354361 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H19Cl2N3</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="-1.846655"
                                 y3="-2.595641"
                                 z3="1.433674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.673327"
                                 y3="-0.120453"
                                 z3="0.307401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.708779"
                                 y3="-1.1027"
                                 z3="-0.880762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.069061"
                                 y3="1.535931"
                                 z3="-0.261133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.050669"
                                 y3="3.572402"
                                 z3="-0.032722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.249191"
                                 y3="0.103086"
                                 z3="-0.008521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.724855"
                                 y3="-0.17373"
                                 z3="-0.194756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.811968"
                                 y3="0.508491"
                                 z3="0.488505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.654032"
                                 y3="-0.818387"
                                 z3="-0.890835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.039202"
                                 y3="-0.099594"
                                 z3="0.0453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.314244"
                                 y3="-1.142836"
                                 z3="-1.010579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.658384"
                                 y3="-2.027893"
                                 z3="-1.52036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.131936"
                                 y3="-0.661941"
                                 z3="-0.594376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.868627"
                                 y3="1.576374"
                                 z3="1.423505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.303473"
                                 y3="0.319697"
                                 z3="0.517988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.314635"
                                 y3="2.292075"
                                 z3="-1.376442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.894959"
                                 y3="2.34914"
                                 z3="0.514322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.125481"
                                 y3="1.997155"
                                 z3="1.897701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.329416"
                                 y3="1.375664"
                                 z3="1.450705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.046094"
                                 y3="-3.2175"
                                 z3="-0.614659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.792233"
                                 y3="-1.394953"
                                 z3="0.421572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.925945"
                                 y3="0.265021"
                                 z3="-1.320716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.294455"
                                 y3="3.539974"
                                 z3="-1.217623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.162628"
                                 y3="-1.253797"
                                 z3="0.714068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.300779"
                                 y3="0.445122"
                                 z3="-1.060353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.899192"
                                 y3="-0.324798"
                                 z3="-0.04531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.021847"
                                 y3="-0.073525"
                                 z3="1.052027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.457706"
                                 y3="-0.585035"
                                 z3="-1.953094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.342298"
                                 y3="-1.861569"
                                 z3="-0.705649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.851047"
                                 y3="-1.866591"
                                 z3="-1.679193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.19903"
                                 y3="-2.394394"
                                 z3="-2.456057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.560158"
                                 y3="-1.456054"
                                 z3="-1.807907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.953419"
                                 y3="2.073733"
                                 z3="1.761456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.233108"
                                 y3="-0.150148"
                                 z3="0.179165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.999134"
                                 y3="1.90495"
                                 z3="-2.126333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.350434"
                                 y3="2.008664"
                                 z3="1.441918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.185412"
                                 y3="2.819902"
                                 z3="2.618412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.291733"
                                 y3="1.728037"
                                 z3="1.838483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.512606"
                                 y3="-2.866403"
                                 z3="0.322067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.765717"
                                 y3="-3.87553"
                                 z3="-1.134846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.15693"
                                 y3="-3.81594"
                                 z3="-0.349898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.446907"
                                 y3="0.86705"
                                 z3="-2.100744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.226481"
                                 y3="4.411764"
                                 z3="-1.864463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.635283"
                                 y3="-1.844898"
                                 z3="1.501842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.88745"
                                 y3="1.171934"
                                 z3="-1.627949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 19 Cl 2 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.1507999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H19Cl2N3/c1-2-25-13-18(17-5-3-4-6-20(17)25)21(26-10-9-24-14-26)11-15-7-8-16(22)12-19(15)23/h3-10,12-14,21H,2,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,18,19,14,15,22,25,23,16,9,24,11,17,13,26,8,7,21,10,6,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:45ClClNNN2CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s3s8;s3s7;s3;s9;s8;s10;s4;s4s5;s14;s15s18;s12;s1s13;s13;s5s16;s21;s22;s2s24s25;s6;s9;s9;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3192467 0.0922623 0.0802755</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= 20503 NPrTT= 102979 LenC2= 16943 LenP2D= 52026.</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= 314 RedAO= T EigKep= 6.03D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 293 293 293 293 293 MxSgAt= 45 MxSgA2= 45.</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">-1894.13500333602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.19452546347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059522127458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.43238634448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237860881008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.44452704526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012140700782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52213875451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077611709248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52489711184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002758357328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52514580738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248695541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52526217715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116369764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52527295750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010780357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52534697070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074013202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52535723148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010260779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52535482438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002407108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52535768201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002857635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52535776563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52535776809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52535776828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.52535776820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000079</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">-1894.52535777</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">1.887058716549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.387146627409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.136704142238e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      318712 IEndB=      318712 NGot=   402653184 MDV=   402450023</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402450023 LenY=   402350986</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652416 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 5.69D+02 8.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.30D+02 1.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 7.25D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 7.65D-04 3.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.41D-07 2.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 2.31D-11 3.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 5.47D-15 4.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 668 with 138 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 259.17 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">339.916 -20.918 239.862 -1.503 7.836 197.742</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">567.162 -54.122 458.027 -21.727 28.473 408.002</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">PT9733.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T15:47:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.71869 -100.71181 -14.05558 -14.05357 -13.97835 -9.98525 -9.98238 -9.97070 -9.95885 -9.94498 -9.94236 -9.94227 -9.94075 -9.93921 -9.93179 -9.93147 -9.92529 -9.92382 -9.91295 -9.91027 -9.90930 -9.90840 -9.90614 -9.90520 -9.90354 -9.89981 -9.19767 -9.19079 -7.02328 -7.01667 -7.00983 -7.00942 -7.00279 -7.00240 -0.93153 -0.91371 -0.83631 -0.81482 -0.79977 -0.77421 -0.76430 -0.74724 -0.72665 -0.70026 -0.69119 -0.67823 -0.66851 -0.66712 -0.64532 -0.61156 -0.58773 -0.57496 -0.56215 -0.54763 -0.53776 -0.53272 -0.51952 -0.50658 -0.48643 -0.47239 -0.46685 -0.45208 -0.44753 -0.43066 -0.42786 -0.42447 -0.41491 -0.40857 -0.40259 -0.39861 -0.39147 -0.38901 -0.38394 -0.38324 -0.37153 -0.36638 -0.36519 -0.36073 -0.35316 -0.35024 -0.34873 -0.33847 -0.33519 -0.33100 -0.32761 -0.31969 -0.31483 -0.29918 -0.29382 -0.28587 -0.28443 -0.27647 -0.25153 -0.24301 -0.23499 -0.22622 -0.20652 -0.20611 -0.20073 -0.18610</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.06399 -0.06121 -0.05221 -0.04524 -0.01680 -0.01364 -0.00397 0.00718 0.02215 0.06507 0.06548 0.07577 0.08363 0.08479 0.09508 0.09589 0.10211 0.10375 0.10845 0.11113 0.11269 0.12327 0.12732 0.13076 0.13456 0.13851 0.14314 0.14575 0.15018 0.15197 0.15326 0.15958 0.16497 0.17021 0.17859 0.18125 0.18699 0.19045 0.20010 0.21171 0.21518 0.22217 0.22672 0.23006 0.23413 0.24431 0.24963 0.25362 0.25496 0.25772 0.26332 0.26692 0.27500 0.27698 0.27947 0.28513 0.29674 0.30741 0.31104 0.31459 0.31988 0.32182 0.32547 0.33190 0.33797 0.34194 0.34268 0.34559 0.34926 0.35906 0.36189 0.36376 0.36838 0.37429 0.37618 0.38276 0.38590 0.39125 0.39199 0.40007 0.40698 0.40978 0.41201 0.41649 0.41967 0.42531 0.43142 0.43291 0.44176 0.44606 0.45397 0.45942 0.46973 0.48176 0.48540 0.48947 0.49748 0.50210 0.51113 0.51706 0.52327 0.54133 0.54752 0.55098 0.55256 0.56227 0.58523 0.58806 0.59506 0.60138 0.61329 0.61903 0.62732 0.63766 0.64571 0.65424 0.65602 0.66843 0.68012 0.69202 0.70475 0.71292 0.71982 0.72372 0.73605 0.74068 0.75638 0.75918 0.78175 0.80061 0.81828 0.83444 0.83954 0.85376 0.85886 0.87829 0.89220 0.89745 0.90365 0.91943 0.93345 0.94410 0.96131 0.96567 0.97069 0.97471 0.98934 1.00501 1.01036 1.01684 1.02990 1.04988 1.05885 1.07037 1.08439 1.09439 1.10290 1.11589 1.11973 1.12766 1.14864 1.16039 1.16788 1.18187 1.19986 1.20912 1.22770 1.24915 1.26887 1.28823 1.30002 1.31729 1.33782 1.35312 1.40496 1.46138 1.48067 1.51065 1.52157 1.54209 5.86509 5.87641 5.89302 5.90067 5.90298 5.92419 8.78001 8.85890 22.27332 22.35231 22.41879 22.48963 22.49386 22.49920 22.52536 22.55724 22.57986 22.59844 22.60374 22.62504 22.64167 22.65007 22.66993 22.68106 22.68499 22.69273 22.76022 22.76550 22.80460 31.47849 31.52989 31.53051 217.67613 217.77146</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl N N N C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.055755 -0.041277 -0.173099 -0.128669 -0.099747 -0.204891 0.371341 0.109497 -0.591099 0.244383 -0.426408 -0.377326 0.652748 -0.388275 -0.359212 -0.188177 -0.213591 -0.257155 -0.232358 -0.658765 -0.348646 -0.377175 -0.351654 -0.216878 -0.224803 -0.108299 0.253743 0.229600 0.239305 0.265195 0.219906 0.226231 0.247685 0.233251 0.276113 0.264060 0.225046 0.222681 0.238707 0.219736 0.229677 0.258750 0.251842 0.280940 0.262822</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl N N N C C 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="26">-0.055755 -0.041277 -0.173099 -0.128669 -0.099747 0.048852 0.371341 0.109497 -0.122194 0.244383 -0.161213 0.068811 0.652748 -0.140590 -0.125962 0.087936 0.050468 -0.032109 -0.009676 0.029356 -0.348646 -0.118425 -0.099812 0.064062 0.038020 -0.108299</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">1.79519254e+00 -1.84838620e+00 -1.18582542e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.39916460e+02 -2.09182931e+01 2.39861828e+02 -1.50349036e+00 7.83582554e+00 1.97741940e+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">-10.6336 -4.0225 -2.4596 -0.0021 -0.0019 -0.0005 13.2339 18.9894 25.4024</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">12.9562 18.6254 25.1246 32.4239 43.3191 56.5017 57.1965 83.3508 95.3093 102.9610 136.0823 164.9597 171.8087 188.4124 191.1324 200.6919 223.3096 264.6802 270.6635 279.2574 316.7192 336.7277 368.2465 392.9696 403.6001 427.4058 428.7526 442.3169 469.8224 526.3833 545.1502 564.6372 575.9269 581.7408 607.9702 630.6011 640.2326 653.7592 664.8054 691.8340 697.0600 728.5722 737.8455 751.6804 753.9564 767.0062 776.7393 790.5392 796.1357 812.6166 821.3995 844.3419 853.5968 863.0530 867.4656 880.3026 932.8875 936.2855 938.3443 962.6412 976.9000 994.5153 1014.8280 1015.5201 1024.9571 1039.4758 1044.1344 1075.5713 1086.0257 1089.0350 1105.1073 1124.4281 1138.9779 1141.6595 1171.1163 1178.8126 1202.4373 1208.2942 1214.6013 1221.1896 1241.8852 1255.0180 1261.8316 1276.1018 1278.6191 1315.0607 1329.0303 1342.4528 1350.9309 1362.9554 1369.4412 1376.1204 1377.7780 1379.6486 1391.0130 1413.5454 1446.2903 1460.8335 1461.7422 1467.1917 1467.5152 1468.6275 1475.2245 1479.9663 1490.6867 1557.5308 1568.4747 1581.4851 1596.0852 1625.5978 2984.6330 2990.6330 3004.4502 3009.4100 3057.6868 3073.5513 3089.9108 3099.8538 3127.5310 3137.8225 3144.3545 3150.3712 3165.7441 3179.5471 3183.4764 3214.8992 3222.4140 3227.6650 3251.4062</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">5.3787 8.3815 7.7080 7.4564 3.4542 4.2010 4.1405 4.1874 5.4447 5.0177 6.6202 6.1966 4.5547 3.4363 2.6678 2.7093 4.2174 4.7359 2.9149 2.2248 5.8315 4.8235 10.6606 4.8349 5.2992 3.6154 2.9119 3.1559 3.7919 4.4371 4.4745 3.8167 5.3071 3.8189 3.6343 3.9476 4.7805 3.6838 3.8946 5.1031 3.6261 4.3268 1.2995 1.4467 3.0987 3.7615 1.3658 1.7232 1.5479 2.3645 1.4316 1.3995 1.4647 1.4199 3.5187 6.2226 2.4408 1.5515 1.9875 1.4095 1.3055 3.1311 3.2905 2.3214 3.7696 3.4163 1.6373 2.4242 2.3526 2.0225 1.8619 1.6698 1.5252 1.7717 1.1800 1.3359 1.5737 1.8598 2.0146 1.6130 1.8343 2.0053 1.5420 1.4078 1.3517 1.7565 2.7163 1.5015 1.9696 2.7887 4.1025 2.6783 3.1343 2.7864 1.2214 5.2090 2.6354 2.4156 2.3842 4.1545 1.0877 1.1546 2.2463 1.3597 1.1419 5.7096 7.6576 6.9150 7.4012 7.2161 1.0822 1.0355 1.0606 1.0608 1.1029 1.1026 1.0995 1.1020 1.0850 1.0890 1.0904 1.0953 1.1002 1.0954 1.0940 1.0975 1.0912 1.0970 1.1088</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0005 0.0017 0.0029 0.0046 0.0038 0.0079 0.0080 0.0171 0.0291 0.0313 0.0722 0.0993 0.0792 0.0719 0.0574 0.0643 0.1239 0.1955 0.1258 0.1022 0.3447 0.3222 0.8517 0.4399 0.5086 0.3891 0.3154 0.3638 0.4931 0.7244 0.7835 0.7169 1.0371 0.7615 0.7915 0.9249 1.1545 0.9276 1.0142 1.4391 1.0381 1.3532 0.4168 0.4816 1.0378 1.3038 0.4855 0.6345 0.5780 0.9199 0.5691 0.5879 0.6288 0.6231 1.5601 2.8411 1.2515 0.8014 1.0311 0.7695 0.7341 1.8246 1.9966 1.4105 2.3332 2.1749 1.0517 1.6523 1.6349 1.4133 1.3397 1.2439 1.1657 1.3606 0.9535 1.0937 1.3406 1.5998 1.7511 1.4172 1.6668 1.8609 1.4465 1.3507 1.3020 1.7897 2.8268 1.5944 2.1178 3.0522 4.5330 2.9883 3.5055 3.1249 1.3925 6.1323 3.2479 3.0373 3.0015 5.2692 1.3801 1.4673 2.8802 1.7546 1.4950 8.1607 11.0993 10.1900 11.1087 11.2352 5.6799 5.4568 5.6409 5.6605 6.0754 6.1371 6.1851 6.2388 6.2530 6.3171 6.3519 6.4051 6.4962 6.5246 6.5324 6.6831 6.6760 6.7336 6.9064</array>
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                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.1507999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H19Cl2N3/c1-2-25-13-18(17-5-3-4-6-20(17)25)21(26-10-9-24-14-26)11-15-7-8-16(22)12-19(15)23/h3-10,12-14,21H,2,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,12,18,19,14,15,22,25,23,16,9,24,11,17,13,26,8,7,21,10,6,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2/rA:45ClClNNN2CC3C3CC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s3s8;s3s7;s3;s9;s8;s10;s4;s4s5;s14;s15s18;s12;s1s13;s13;s5s16;s21;s22;s2s24s25;s6;s9;s9;s11;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
