<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052815</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.0050"
                        y3="1.2016"
                        z3="-2.6281"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.2092"
                        y3="5.3144"
                        z3="0.8379"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1182"
                        y3="-1.3018"
                        z3="0.4912"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.2118"
                        y3="-1.2176"
                        z3="0.5270"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0338"
                        y3="-0.6359"
                        z3="-0.1363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7083"
                        y3="-2.0230"
                        z3="1.6910"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8130"
                        y3="-2.1503"
                        z3="1.5795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0273"
                        y3="0.8711"
                        z3="0.0767"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4309"
                        y3="-1.2186"
                        z3="0.0736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5215"
                        y3="-1.1001"
                        z3="0.0994"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0477"
                        y3="1.7630"
                        z3="-0.9964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.0634"
                        y3="1.3549"
                        z3="1.3849"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5134"
                        y3="-1.2470"
                        z3="0.9945"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6136"
                        y3="-1.3435"
                        z3="0.9717"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7735"
                        y3="-1.1004"
                        z3="-1.3007"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8385"
                        y3="-0.7299"
                        z3="-1.2329"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.1039"
                        y3="3.1368"
                        z3="-0.7613"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1197"
                        y3="2.7286"
                        z3="1.6199"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.8401"
                        y3="-1.1635"
                        z3="0.5723"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.9348"
                        y3="-1.2243"
                        z3="0.5404"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.1003"
                        y3="-1.0169"
                        z3="-1.7230"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.1597"
                        y3="-0.6108"
                        z3="-1.6641"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.1399"
                        y3="3.6196"
                        z3="0.5468"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.1336"
                        y3="-1.0484"
                        z3="-0.7864"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.2077"
                        y3="-0.8580"
                        z3="-0.7774"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0525"
                        y3="-0.9368"
                        z3="-1.1847"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.1699"
                        y3="-3.0150"
                        z3="1.7528"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.9779"
                        y3="-1.4611"
                        z3="2.5922"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2771"
                        y3="-1.9190"
                        z3="2.5439"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0832"
                        y3="-3.1745"
                        z3="1.2961"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0400"
                        y3="0.6900"
                        z3="2.2423"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3209"
                        y3="-1.3279"
                        z3="2.0623"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.4428"
                        y3="-1.6221"
                        z3="2.0087"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.9980"
                        y3="-1.0943"
                        z3="-2.0620"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.0614"
                        y3="-0.5661"
                        z3="-1.9694"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.1198"
                        y3="3.8331"
                        z3="-1.5972"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.1453"
                        y3="3.0908"
                        z3="2.6445"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.6448"
                        y3="-1.1865"
                        z3="1.3013"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.7512"
                        y3="-1.4150"
                        z3="1.2308"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.3294"
                        y3="-0.9319"
                        z3="-2.7812"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.3729"
                        y3="-0.3342"
                        z3="-2.6925"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.1666"
                        y3="-0.9841"
                        z3="-1.1152"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.2364"
                        y3="-0.7668"
                        z3="-1.1138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.14409999999975</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/C21H18Cl2N2/c22-16-11-12-19(20(23)15-16)21-24(17-7-3-1-4-8-17)13-14-25(21)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,19,21,20,22,13,15,14,16,18,12,6,7,17,23,9,10,8,11,5,2,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(17,18)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s5;s3;s4;s1s8;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s2s17s18;s19s21;s20s22;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;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-18473.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=000052815.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000052815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 35 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">3 3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 23 5 6 9 5 7 10 8 26 7 27 28 29 30 11 12 13 15 14 16 17 18 31 19 32 20 33 21 34 22 35 23 36 23 37 24 38 25 39 24 40 25 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.7261 1.721 1.4712 1.4587 1.38 1.4717 1.4618 1.3827 1.5232 1.0909 1.5307 1.0959 1.0957 1.095 1.0965 1.3955 1.3953 1.4215 1.4213 1.4187 1.4186 1.3949 1.3948 1.0853 1.3948 1.088 1.3949 1.0873 1.3949 1.0867 1.3949 1.0831 1.3948 1.088 1.3949 1.087 1.3948 1.0861 1.3947 1.0861 1.395 1.086 1.3949 1.0861 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">5 5 6 5 5 7 3 3 3 4 4 8 3 3 3 7 7 27 4 4 4 6 6 29 5 5 11 3 3 13 4 4 14 1 1 8 8 8 18 9 9 19 10 10 20 9 9 21 10 10 22 11 11 23 12 12 23 13 13 24 14 14 25 15 15 24 16 16 25 2 2 17 19 19 21 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 9 9 7 10 10 4 8 26 8 26 26 7 27 28 27 28 28 6 29 30 29 30 30 11 12 12 13 15 15 14 16 16 8 17 17 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 23 37 37 24 38 38 25 39 39 24 40 40 25 41 41 17 18 18 21 42 42 22 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">110.7684 126.0503 123.0938 110.9978 125.8153 122.3639 104.811 110.9018 107.3673 111.1079 108.0831 114.0777 105.0993 112.0601 110.7216 110.3319 110.3103 108.3116 105.696 112.5659 110.0397 109.8479 109.9634 108.6935 121.6938 118.3727 119.9335 121.8112 121.7963 116.3925 121.6274 121.6173 116.7552 121.2437 118.7273 120.029 120.0342 121.8537 118.1098 121.807 120.1686 118.0227 121.6225 120.6271 117.7479 121.8032 120.3864 117.7974 121.6175 121.1806 117.1584 120.0003 120.0916 119.9081 120.0036 119.2038 120.7925 119.9979 120.0218 119.9803 119.994 120.0281 119.9778 119.9972 120.0214 119.9808 119.9999 120.026 119.9719 120.0353 119.9653 119.9994 120.0023 119.9988 119.9989 120.0109 120.0006 119.9885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 3 3 4 4 26 26 3 3 3 27 27 27 28 28 28 5 5 12 12 5 5 11 11 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 1 1 8 8 8 8 31 31 9 9 32 32 10 10 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">4 8 26 4 8 26 7 27 28 7 27 28 13 15 13 15 3 8 26 3 8 26 6 29 30 6 29 30 14 16 14 16 11 12 11 12 11 12 4 29 30 4 29 30 4 29 30 1 17 1 17 18 31 18 31 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 23 36 23 36 23 37 23 37 24 38 24 38 25 39 25 39 24 40 24 40 25 41 25 41 2 18 2 18 2 17 2 17 21 42 21 42 22 43 22 43 19 42 19 42 20 43 20 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">12.7394 -107.2422 127.5169 -170.594 69.4244 -55.8164 -16.8341 -136.6787 102.2734 166.3826 46.5381 -74.5099 -146.2815 33.7435 29.9978 -149.9773 -3.1978 116.6463 -117.474 166.5543 -73.6016 52.2781 -6.7846 -126.6982 111.9008 -176.9504 63.136 -58.265 161.3415 -18.6404 -29.999 150.0192 -121.7606 58.2306 122.0882 -57.9206 -0.3863 179.6049 14.0838 135.7669 -104.6523 135.07 -103.2469 16.3339 -105.2986 16.3844 135.9652 0.018 -179.9982 -179.973 0.0107 -179.9971 0.5646 -0.0057 -179.444 -179.9712 0.5143 0.0052 -179.5093 179.9706 1.3162 -0.0057 -178.6601 -179.9682 -0.5495 0.0145 179.4332 179.9716 -2.4959 -0.0111 177.5214 179.9763 -0.0189 -0.0079 179.9969 -0.0021 -179.8777 179.457 -0.4187 -0.0049 -179.9089 179.5196 -0.3844 -0.0103 179.8876 -179.4451 0.4528 0.006 -179.7163 178.6938 -1.0285 0.0035 179.4614 -177.6239 1.8339 179.9982 0.0001 -0.0066 179.9953 -179.9933 0.0049 -0.1196 179.8786 0.0049 179.9563 179.9089 -0.1397 0.002 -179.8959 -179.8959 0.2061 -0.0054 -179.9568 179.717 -0.2344 0.0013 179.8993 -179.4568 0.4411</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 94972 LenC2= 16298 LenP2D= 50473.</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= 302 RedAO= T EigKep= 4.46D-04 NBF= 302</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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 14 out of a maximum of 253</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="123">0.00091 0.00409 0.00778 0.01050 0.01169 0.01444 0.01501 0.01848 0.01875 0.01905 0.01925 0.01953 0.01989 0.01994 0.02042 0.02095 0.02107 0.02126 0.02149 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02166 0.02185 0.02336 0.03621 0.03678 0.04032 0.05736 0.06072 0.06192 0.06445 0.07438 0.08244 0.08329 0.08399 0.10692 0.14479 0.15732 0.15915 0.15998 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16011 0.16036 0.16071 0.16135 0.20366 0.20955 0.21973 0.22003 0.22060 0.22194 0.22324 0.22708 0.23244 0.23480 0.24237 0.24625 0.24765 0.24975 0.25143 0.27139 0.28142 0.28825 0.30255 0.30592 0.32933 0.33272 0.34037 0.34137 0.34163 0.34203 0.34803 0.34972 0.35020 0.35057 0.35109 0.35170 0.35264 0.35269 0.35272 0.35278 0.35283 0.35296 0.35351 0.35667 0.35782 0.37192 0.39273 0.39975 0.40283 0.40923 0.41742 0.42259 0.42635 0.44048 0.44473 0.45260 0.45360 0.46056 0.46451 0.46469 0.46481 0.46505 0.46536 0.46806 0.47629 0.49268 0.50990 0.54210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.86644222D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00126749 0.00000144 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000121 0.00000069 0.00000069</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="243">3.47975 3.43695 2.79662 2.77699 2.65412 2.79197 2.78541 2.65407 2.92850 2.09854 2.91306 2.08818 2.10259 2.09202 2.09826 2.66649 2.68371 2.69801 2.69587 2.69900 2.69693 2.66393 2.65839 2.06834 2.66497 2.06815 2.66387 2.06764 2.66191 2.06620 2.66291 2.06528 2.65522 2.06409 2.66421 2.06592 2.67031 2.07167 2.67108 2.07169 2.67340 2.07141 2.67233 2.07144 2.06875 2.06874 1.95485 2.17269 2.13787 1.97086 2.15365 2.12116 1.78270 1.96482 1.92506 1.95593 1.93808 1.89603 1.80633 1.92934 1.96228 1.93891 1.95160 1.87629 1.81585 1.94617 1.93382 1.94524 1.94156 1.88194 2.17999 2.07239 2.03071 2.09914 2.12090 2.06293 2.09558 2.12547 2.06214 2.11353 2.01697 2.15249 2.13744 2.06591 2.07971 2.10473 2.10226 2.07613 2.10532 2.10153 2.07634 2.10312 2.10438 2.07559 2.10296 2.10733 2.07289 2.05504 2.11139 2.11675 2.06635 2.11332 2.10350 2.11120 2.07754 2.09442 2.11136 2.07749 2.09434 2.11396 2.07494 2.09428 2.11434 2.07469 2.09416 2.07414 2.08482 2.12420 2.07037 2.10654 2.10627 2.07024 2.10660 2.10634 0.28898 -1.81191 2.35041 -3.05041 1.13189 -0.98897 -0.41754 -2.49486 1.69143 2.91728 0.83996 -1.25693 -2.87455 0.28983 0.04933 -3.06948 -0.03460 2.07247 -2.08674 2.81934 -1.35677 0.76721 -0.20871 -2.30748 1.87937 -3.06870 1.11571 -0.98062 -3.01129 0.13214 -0.18128 2.96215 -2.06976 1.05632 2.21543 -0.94168 0.06753 -3.08958 0.36271 2.46210 -1.72011 2.43342 -1.75037 0.35060 -1.75348 0.34592 2.44689 -0.05178 3.11158 3.10500 -0.01483 -3.11230 0.04616 0.01509 -3.10963 -3.10668 0.04748 0.01287 -3.11615 3.11134 -0.01531 -0.00793 -3.13458 -3.13430 0.00736 0.00552 -3.13601 3.13523 -0.00947 -0.00455 3.13393 -3.11723 0.02039 0.00371 3.14132 -0.00435 3.14129 3.12024 -0.01730 -0.00961 3.14061 3.11960 -0.01337 -0.00218 3.14115 3.13934 -0.00051 -0.00040 -3.13863 3.12649 -0.01173 0.00024 3.14087 -3.13830 0.00232 -3.14124 0.00809 0.00434 -3.12951 -3.14157 -0.00776 -0.00401 3.12980 0.00106 -3.13644 3.13394 -0.00355 -0.00221 3.14124 3.13762 -0.00211 0.00394 3.14143 -3.14106 -0.00356 0.00318 -3.14027 -3.13743 0.00230</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">0.000039 0.000006 0.008007 0.001267</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">-1.354254e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">11 23 5 6 9 5 7 10 8 26 7 27 28 29 30 11 12 13 15 14 16 17 18 31 19 32 20 33 21 34 22 35 23 36 23 37 24 38 25 39 24 40 25 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8414 1.8188 1.4799 1.4695 1.4045 1.4774 1.474 1.4045 1.5497 1.1105 1.5415 1.105 1.1126 1.107 1.1103 1.411 1.4202 1.4277 1.4266 1.4282 1.4272 1.4097 1.4068 1.0945 1.4102 1.0944 1.4097 1.0941 1.4086 1.0934 1.4092 1.0929 1.4051 1.0923 1.4098 1.0932 1.4131 1.0963 1.4135 1.0963 1.4147 1.0961 1.4141 1.0962 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">5 5 6 5 5 7 3 3 3 4 4 8 3 3 3 7 7 27 4 4 4 6 6 29 5 5 11 3 3 13 4 4 14 1 1 8 8 8 18 9 9 19 10 10 20 9 9 21 10 10 22 11 11 23 12 12 23 13 13 24 14 14 25 15 15 24 16 16 25 2 2 17 19 19 21 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 9 9 7 10 10 4 8 26 8 26 26 7 27 28 27 28 28 6 29 30 29 30 30 11 12 12 13 15 15 14 16 16 8 17 17 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 23 37 37 24 38 38 25 39 39 24 40 40 25 41 41 17 18 18 21 42 42 22 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">112.0049 124.4861 122.491 112.922 123.3952 121.5338 102.1414 112.5759 110.2979 112.0664 111.0439 108.6348 103.4954 110.543 112.4301 111.0913 111.8185 107.5034 104.0405 111.5074 110.7997 111.4542 111.2432 107.827 124.9041 118.7392 116.3512 120.2719 121.5186 118.1971 120.0676 121.7803 118.152 121.0963 115.5641 123.3288 122.4665 118.3681 119.1585 120.5923 120.4504 118.9534 120.6259 120.4086 118.9655 120.5 120.572 118.9225 120.4906 120.7411 118.7681 117.745 120.9737 121.2809 118.3934 121.0845 120.5217 120.9626 119.0342 120.0014 120.9719 119.0312 119.9969 121.1211 118.8852 119.9935 121.1425 118.8709 119.9865 118.8394 119.4512 121.7079 118.6232 120.696 120.6803 118.6162 120.6991 120.6846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 7 7 7 10 10 10 5 5 5 10 10 10 5 5 7 7 3 3 4 4 26 26 3 3 3 27 27 27 28 28 28 5 5 12 12 5 5 11 11 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 1 1 8 8 8 8 31 31 9 9 32 32 10 10 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">4 8 26 4 8 26 7 27 28 7 27 28 13 15 13 15 3 8 26 3 8 26 6 29 30 6 29 30 14 16 14 16 11 12 11 12 11 12 4 29 30 4 29 30 4 29 30 1 17 1 17 18 31 18 31 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 23 36 23 36 23 37 23 37 24 38 24 38 25 39 25 39 24 40 24 40 25 41 25 41 2 18 2 18 2 17 2 17 21 42 21 42 22 43 22 43 19 42 19 42 20 43 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">16.5573 -103.8147 134.6688 -174.7755 64.8525 -56.6639 -23.9236 -142.9451 96.9116 167.1478 48.1262 -72.017 -164.6994 16.6062 2.8264 -175.8681 -1.9826 118.7438 -119.5613 161.5364 -77.7372 43.9577 -11.9581 -132.2087 107.6799 -175.8236 63.9258 -56.1857 -172.5343 7.5711 -10.3866 169.7188 -118.5883 60.5224 126.935 -53.9543 3.8693 -177.02 20.7816 141.0682 -98.5549 139.4245 -100.2889 20.088 -100.4667 19.8198 140.1967 -2.9668 178.2803 177.9034 -0.8495 -178.3218 2.645 0.8644 -178.1689 -177.9997 2.7205 0.7375 -178.5423 178.2665 -0.8774 -0.4542 -179.598 -179.5822 0.4217 0.3161 -179.6799 179.6356 -0.5427 -0.2609 179.5607 -178.6039 1.1681 0.2124 179.9843 -0.2492 179.9828 178.7767 -0.9913 -0.5506 179.9437 178.7398 -0.7658 -0.1251 179.9748 179.871 -0.0291 -0.0229 -179.83 179.1349 -0.6722 0.0138 179.9583 -179.8114 0.1332 -179.9799 0.4633 0.2488 -179.3079 180.0012 -0.4448 -0.2295 179.3246 0.0607 -179.7046 179.5617 -0.2036 -0.1266 179.98 179.7725 -0.1208 0.2256 179.9909 -179.9694 -0.2041 0.1823 -179.9243 -179.7616</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0050"
                                 y3="1.2016"
                                 z3="-2.6281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.2092"
                                 y3="5.3144"
                                 z3="0.8379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.1182"
                                 y3="-1.3018"
                                 z3="0.4912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.2118"
                                 y3="-1.2176"
                                 z3="0.5270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0338"
                                 y3="-0.6359"
                                 z3="-0.1363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.7083"
                                 y3="-2.0230"
                                 z3="1.6910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.8130"
                                 y3="-2.1503"
                                 z3="1.5795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0273"
                                 y3="0.8711"
                                 z3="0.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4309"
                                 y3="-1.2186"
                                 z3="0.0736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5215"
                                 y3="-1.1001"
                                 z3="0.0994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.0477"
                                 y3="1.7630"
                                 z3="-0.9964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.0634"
                                 y3="1.3549"
                                 z3="1.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.5134"
                                 y3="-1.2470"
                                 z3="0.9945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6136"
                                 y3="-1.3435"
                                 z3="0.9717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7735"
                                 y3="-1.1004"
                                 z3="-1.3007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.8385"
                                 y3="-0.7299"
                                 z3="-1.2329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.1039"
                                 y3="3.1368"
                                 z3="-0.7613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.1197"
                                 y3="2.7286"
                                 z3="1.6199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.8401"
                                 y3="-1.1635"
                                 z3="0.5723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.9348"
                                 y3="-1.2243"
                                 z3="0.5404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.1003"
                                 y3="-1.0169"
                                 z3="-1.7230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.1597"
                                 y3="-0.6108"
                                 z3="-1.6641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.1399"
                                 y3="3.6196"
                                 z3="0.5468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.1336"
                                 y3="-1.0484"
                                 z3="-0.7864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.2077"
                                 y3="-0.8580"
                                 z3="-0.7774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.0525"
                                 y3="-0.9368"
                                 z3="-1.1847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.1699"
                                 y3="-3.0150"
                                 z3="1.7528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.9779"
                                 y3="-1.4611"
                                 z3="2.5922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.2771"
                                 y3="-1.9190"
                                 z3="2.5439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.0832"
                                 y3="-3.1745"
                                 z3="1.2961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.0400"
                                 y3="0.6900"
                                 z3="2.2423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.3209"
                                 y3="-1.3279"
                                 z3="2.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.4428"
                                 y3="-1.6221"
                                 z3="2.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.9980"
                                 y3="-1.0943"
                                 z3="-2.0620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.0614"
                                 y3="-0.5661"
                                 z3="-1.9694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.1198"
                                 y3="3.8331"
                                 z3="-1.5972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.1453"
                                 y3="3.0908"
                                 z3="2.6445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.6448"
                                 y3="-1.1865"
                                 z3="1.3013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.7512"
                                 y3="-1.4150"
                                 z3="1.2308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.3294"
                                 y3="-0.9319"
                                 z3="-2.7812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.3729"
                                 y3="-0.3342"
                                 z3="-2.6925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.1666"
                                 y3="-0.9841"
                                 z3="-1.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.2364"
                                 y3="-0.7668"
                                 z3="-1.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.14409999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2/c22-16-11-12-19(20(23)15-16)21-24(17-7-3-1-4-8-17)13-14-25(21)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,19,21,20,22,13,15,14,16,18,12,6,7,17,23,9,10,8,11,5,2,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(17,18)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s5;s3;s4;s1s8;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s2s17s18;s19s21;s20s22;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.382377 0.000000 4.151657 6.687345 0.000000 4.157858 6.692004 2.331796 0.000000 3.096285 6.034417 1.471150 1.471742 0.000000 5.435743 7.403669 1.458653 2.385445 2.411179 0.000000 5.441347 7.570773 2.373580 1.461755 2.417546 1.530683 0.000000 2.725008 4.511699 2.466448 2.469981 1.523204 3.383126 3.477552 0.000000 4.363662 6.942636 1.380034 3.670809 2.541327 2.496075 3.695766 3.184988 0.000000 4.372674 7.010557 3.666280 1.382737 2.541592 3.717061 2.492506 3.222193 4.953885 0.000000 1.726105 4.000398 3.570983 3.576460 2.549732 4.689596 4.763400 1.395509 3.964149 3.999863 0.000000 4.016352 3.999763 2.994889 2.996645 2.507346 3.452507 3.618338 1.395261 3.734631 3.789623 2.416067 0.000000 5.606045 7.348077 2.448121 4.748361 3.772901 2.992637 4.458241 4.181100 1.421503 6.102688 5.003485 4.338755 0.000000 5.703539 7.678498 4.756317 2.445864 3.813572 4.433727 2.977198 4.354495 6.112133 1.418744 5.189304 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5.772451 4.444498 4.916635 6.027572 4.836610 2.460762 6.868501 4.967832 5.619701 2.789660 8.177550 1.394886 6.962005 5.843741 6.406944 2.416029 9.316600 0.000000 4.643147 7.775300 5.742737 3.722800 4.399756 6.078522 4.908299 4.770470 6.842882 2.456226 4.876778 5.567311 8.145512 2.789716 6.959959 1.394879 5.747855 6.344250 9.289960 2.415985 8.270187 0.000000 3.993108 1.721014 5.018002 5.022548 4.313476 5.785431 5.938538 2.790685 5.374084 5.436799 2.415974 2.416015 5.938412 6.237120 5.712049 5.563843 1.394818 1.394931 6.706010 7.015411 6.506450 6.424245 0.000000 5.895498 8.208123 4.221364 6.482110 5.224443 5.164362 6.494130 5.523017 2.841330 7.706353 5.815019 6.016421 2.415801 8.927010 2.416046 7.990944 6.543272 6.722738 1.394796 10.156969 1.394963 9.344906 6.964531 0.000000 5.902481 8.369619 6.467095 4.218766 5.218197 6.515311 5.151544 5.578933 7.694312 2.836029 5.876805 6.112034 8.907780 2.415826 8.002009 2.415988 6.646185 6.855067 10.142648 1.394721 9.357258 1.394865 7.099242 10.343057 0.000000 2.580594 6.575477 2.076633 2.086323 1.090886 3.166749 3.113157 2.205901 2.798215 2.787748 2.708213 3.445020 4.190558 4.182929 2.833107 2.794088 4.098530 4.618505 5.203458 5.186085 4.188309 4.147914 4.878103 5.202570 5.171865 0.000000 6.191041 8.434387 2.128230 3.225791 3.267676 1.095882 2.170169 4.383676 2.763492 4.475154 5.625542 4.522800 3.031969 5.126978 3.944755 5.495758 6.730654 5.840336 4.276915 6.476410 4.965968 6.772003 6.821529 5.101565 7.192242 3.800274 0.000000 5.940374 7.041013 2.111696 3.019790 3.024765 1.095709 2.169765 3.559570 2.917766 4.311632 4.913058 3.197458 3.004537 4.870495 4.302203 5.452610 5.757649 4.385825 4.368655 6.263065 5.344871 6.725625 5.540706 5.371694 7.069624 3.949885 1.776531 0.000000 6.175072 7.579024 3.214339 2.136378 3.221120 2.163346 1.094968 3.946289 4.510234 2.862640 5.276926 3.722720 5.079480 2.874412 5.644326 4.256307 6.196178 4.940143 6.471331 4.227930 6.923630 5.265742 6.055773 7.276395 5.254177 4.045593 2.795508 2.301528 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7.695563 6.805583 7.224036 7.676252 4.962581 7.090480 7.446734 5.293670 4.924340 0.000000 5.602595 2.865708 4.987802 4.988771 4.653302 5.232311 5.433387 3.396261 5.514021 5.581487 3.876691 2.146310 5.734379 6.049017 6.327574 6.207660 3.406362 1.087037 6.665900 6.989617 7.182637 7.127335 2.163332 7.333975 7.480443 5.560887 6.255056 4.627716 5.208785 6.525441 2.436533 5.472504 5.957359 6.564960 6.287330 4.306237 0.000000 7.276713 8.486589 4.599963 6.900252 5.883566 5.022015 6.535250 6.106527 3.440557 8.254725 6.731011 6.133329 2.154217 9.265595 3.875846 8.865497 7.324399 6.779103 1.086053 10.606995 3.400093 10.259301 7.346550 2.153808 11.054667 6.221075 4.855100 4.849926 7.070595 7.015565 5.985024 2.449413 9.125494 4.961798 8.394516 8.007703 7.095349 0.000000 7.407533 8.998087 6.910027 4.597875 5.929977 6.504351 5.004805 6.320543 8.265860 3.436596 6.977632 6.442489 9.269136 2.154432 8.898201 3.875952 7.679163 7.196408 10.614731 1.086061 10.292496 3.400008 7.779467 11.076207 2.153720 6.207938 7.122788 6.865590 4.689970 4.989021 6.244370 9.110542 2.444735 8.425882 4.957473 8.367125 7.554435 11.398509 0.000000 4.824489 8.312051 4.599699 6.459931 5.110834 5.856914 6.851604 5.470509 3.440404 7.433773 5.364788 6.386282 3.875701 8.794596 2.154321 7.335995 6.203964 7.105668 3.400061 9.846011 1.086047 8.568304 7.024503 2.153958 9.745612 4.663677 5.905836 6.355001 7.795120 7.137918 6.801843 4.963203 9.155687 2.445209 6.452531 6.467443 7.945252 4.296732 10.860388 0.000000 4.639918 8.084927 6.420621 4.597622 5.045094 6.919950 5.849880 5.336945 7.397646 3.436421 5.178485 6.257716 8.753337 3.875769 7.320874 2.154389 5.984907 6.939812 9.809487 3.399949 8.555766 1.086079 6.818428 9.721977 2.153803 4.615457 7.594077 7.604539 6.286132 5.899013 6.698875 9.098908 4.962364 6.446988 2.433040 6.224984 7.786419 10.818094 4.296524 8.723253 0.000000 6.710549 8.886862 5.307334 7.562548 6.286847 6.224718 7.572070 6.523296 3.927301 8.773357 6.708324 6.997890 3.399915 10.006829 3.400156 9.009456 7.339168 7.604598 2.153937 11.226744 2.154087 10.347614 7.763853 1.085971 11.380014 6.219668 6.108763 6.394916 8.346959 7.948070 7.184055 4.279336 10.124543 4.276190 8.282775 7.746065 8.185121 2.480466 12.154149 2.480642 10.676671 0.000000 6.717349 9.073912 7.546681 5.304908 6.280517 7.594327 6.211377 6.582852 8.759916 3.922171 6.775218 7.101591 9.986697 3.400143 9.018011 3.400187 7.453976 7.751835 11.211118 2.154030 10.357656 2.154031 7.915510 11.378198 1.086143 6.186643 8.253792 8.140185 6.269050 6.177387 7.264907 10.086844 4.276183 8.295281 4.266492 7.860918 8.350568 12.131437 2.480470 10.697832 2.480336 12.404903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2068449 0.1592389 0.1162936</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-9.97275 -9.97141 -9.94380 -9.94359 -9.94314 -9.94266 -9.92914 -9.92710 -9.92446 -9.92234 -9.89733 -9.89646 -9.89593 -9.89541 -9.89466 -9.89373 -9.89371 -9.89078 -9.88842 -9.88599 -9.20370 -9.19652 -7.02894 -7.02192 -7.01553 -7.01510 -7.00838 -7.00776 -0.92097 -0.85195 -0.85084 -0.82776 -0.77807 -0.77264 -0.76205 -0.72706 -0.70470 -0.69127 -0.67438 -0.67332 -0.66259 -0.65867 -0.60451 -0.59057 -0.57925 -0.55566 -0.54639 -0.54359 -0.52391 -0.52295 -0.50022 -0.48584 -0.46942 -0.46309 -0.44822 -0.43673 -0.43374 -0.43087 -0.41316 -0.41210 -0.40804 -0.40152 -0.39387 -0.38968 -0.38365 -0.38116 -0.37752 -0.37014 -0.36917 -0.35826 -0.35136 -0.34768 -0.33739 -0.33605 -0.32564 -0.32169 -0.31063 -0.30726 -0.29929 -0.29647 -0.29222 -0.28722 -0.27895 -0.25198 -0.24873 -0.23772 -0.22565 -0.22227 -0.22062 -0.16729 -0.16608</array>
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                            size="302">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="302">0.74381 1.22404 0.97460 1.00920 1.08739 0.93439 1.80238 1.80153 1.78505 0.22730 0.22689 0.22814 0.91888 0.91319 0.70513 0.95494 0.90373 0.56910 0.74381 1.22405 0.97436 1.00991 1.08875 0.92213 1.80233 1.78351 1.80308 0.22754 0.22821 0.22682 0.91623 0.68622 0.93306 0.95965 0.52697 0.93295 1.15900 0.83118 0.79998 0.72664 0.95198 1.13791 1.03798 0.10228 0.33265 0.18163 1.15902 0.83116 0.80193 0.72969 0.94616 1.11504 1.06056 0.09802 0.29310 0.22296 1.17433 0.81392 0.73413 0.64406 0.76169 0.87646 0.95008 0.05318 0.04700 0.23089 1.17426 0.81417 0.73270 0.62925 0.88454 0.92375 0.85314 0.09665 0.20629 0.11651 1.17426 0.81418 0.73346 0.62144 0.88421 0.89520 0.88141 0.08717 0.16495 0.14239 1.17431 0.81382 0.75712 0.30062 0.79748 0.90617 0.91647 0.19172 -0.18338 -0.51302 1.17434 0.81411 0.76518 0.28860 0.84888 0.80722 0.93997 -0.08979 0.19632 -0.18315 1.17434 0.81412 0.76665 0.27929 0.84988 0.81862 0.92935 -0.09489 0.17776 -0.17100 1.17431 0.81378 0.73973 0.75109 0.84631 0.95366 0.81345 0.26347 0.13854 -0.03609 1.17433 0.81394 0.75486 0.54418 0.76222 0.93723 0.93881 0.22156 0.06714 0.12213 1.17431 0.81409 0.74862 0.52411 0.91701 0.80016 0.92577 0.02390 0.26988 0.17708 1.17429 0.81411 0.74751 0.52049 0.91558 0.81788 0.91479 0.03195 0.26397 0.18302 1.17431 0.81407 0.74996 0.51699 0.93666 0.79688 0.90856 0.10831 0.25931 0.10913 1.17429 0.81407 0.74943 0.51254 0.94012 0.81241 0.89764 0.09715 0.25522 0.11423 1.17431 0.81400 0.74949 0.49916 0.79275 0.92189 0.93071 0.21053 0.04036 0.04899 1.17433 0.81404 0.75068 0.51318 0.77878 0.92170 0.93911 0.23039 -0.01696 0.12223 1.17438 0.81410 0.75528 0.51337 0.93191 0.75751 0.93404 0.07574 0.24178 0.03586 1.17438 0.81410 0.75531 0.51431 0.93224 0.76840 0.92215 0.07839 0.22926 0.05134 1.17439 0.81410 0.75621 0.51147 0.92213 0.75613 0.94464 -0.02590 0.24435 0.13205 1.17439 0.81409 0.75580 0.51583 0.92339 0.76655 0.93258 -0.02251 0.23952 0.14069 1.17435 0.81398 0.75190 0.62760 0.83729 0.80594 0.96125 0.24777 -0.06721 0.03719 1.17435 0.81417 0.75228 0.51438 0.93814 0.78072 0.91660 0.13578 0.25115 -0.01837 1.17434 0.81417 0.75178 0.51338 0.93753 0.79090 0.90841 0.13570 0.23488 0.00028 0.52237 0.20261 0.51792 0.23058 0.52390 0.26396 0.52158 0.25871 0.51975 0.23784 0.51967 0.23610 0.52131 0.25240 0.52148 0.25511 0.52065 0.24949 0.52157 0.24316 0.51178 0.21749 0.51583 0.23110 0.52080 0.25143 0.52092 0.25159 0.52066 0.24896 0.52085 0.24887 0.52077 0.24891 0.52077 0.24968</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.9300 -166.3682 -144.3814</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7035 -9.1417 12.8452 -0.3559 0.0215 -6.3520</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2538 -135.3051 40.0539 4.5318 -43.2810 10.4751 -0.8736 -44.4671 16.6251 -5.7778</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6491.5604 -4781.7952 -1678.3001 17.2589 8.4911 15.9550 -98.2214 7.9410 10.0497 -2118.0112 -1349.0896 -1030.6698 -57.5271 11.5000 14.1820</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-0.048569"
                                 y3="1.119111"
                                 z3="-2.854682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.42779"
                                 y3="5.515091"
                                 z3="0.468463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.070543"
                                 y3="-1.323664"
                                 z3="0.546683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.22287"
                                 y3="-1.171448"
                                 z3="0.645663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.068222"
                                 y3="-0.644454"
                                 z3="-0.110588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.696819"
                                 y3="-1.887531"
                                 z3="1.85124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.828062"
                                 y3="-2.081681"
                                 z3="1.735711">
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.899706"
                                 z3="-0.023209">
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                                 y3="-1.23408"
                                 z3="0.117833">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.121154"
                                 z3="0.173089">
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                                 y3="1.767084"
                                 z3="-1.132513">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.048833"
                                 y3="1.511238"
                                 z3="1.258391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.466991"
                                 y3="-1.643191"
                                 z3="0.979881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.585216"
                                 y3="-1.791308"
                                 z3="0.885611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.739043"
                                 y3="-0.763543"
                                 z3="-1.186834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a16"
                                 x3="2.891597"
                                 y3="-0.409491"
                                 z3="-1.014272">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.241977"
                                 y3="3.166401"
                                 z3="-1.013628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.170014"
                                 y3="2.902272"
                                 z3="1.429584">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="-4.806369"
                                 y3="-1.595619"
                                 z3="0.541041">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.917148"
                                 y3="-1.74127"
                                 z3="0.426711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="-4.082514"
                                 y3="-0.716692"
                                 z3="-1.607667">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="4.227936"
                                 y3="-0.370568"
                                 z3="-1.45969">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-0.270033"
                                 y3="3.712966"
                                 z3="0.280489">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-5.131082"
                                 y3="-1.132704"
                                 z3="-0.753959">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="5.255689"
                                 y3="-1.031323"
                                 z3="-0.747714">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.125472"
                                 y3="-0.936415"
                                 z3="-1.18049">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-1.209039"
                                 y3="-2.852399"
                                 z3="2.017729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-0.965298"
                                 y3="-1.215873"
                                 z3="2.696682">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="1.341542"
                                 y3="-1.827316"
                                 z3="2.682915">
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                              </property>
                           </atom>
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                                 x3="1.081805"
                                 y3="-3.132721"
                                 z3="1.483116">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 y3="0.871888"
                                 z3="2.141246">
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                                 y3="-1.987825"
                                 z3="1.99666">
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                              </property>
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                                 y3="-2.352266"
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                                 y3="-0.446669"
                                 z3="-1.88113">
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                           </atom>
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                                 y3="0.112364"
                                 z3="-1.596242">
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                              </property>
                           </atom>
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                                 x3="-0.308784"
                                 y3="3.802099"
                                 z3="-1.899335">
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                                 id="a37"
                                 x3="-0.182952"
                                 y3="3.349189"
                                 z3="2.427216">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a38"
                                 x3="-5.601691"
                                 y3="-1.916739"
                                 z3="1.223815">
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                              </property>
                           </atom>
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                                 x3="-4.308949"
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                              </property>
                           </atom>
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                                 y3="-0.995136"
                                 z3="-1.099879">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.14409999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2/c22-16-11-12-19(20(23)15-16)21-24(17-7-3-1-4-8-17)13-14-25(21)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,19,21,20,22,13,15,14,16,18,12,6,7,17,23,9,10,8,11,5,2,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(17,18)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s5;s3;s4;s1s8;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s2s17s18;s19s21;s20s22;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.523743 0.000000 4.310553 6.869340 0.000000 4.372142 6.889549 2.300590 0.000000 3.264024 6.206555 1.479905 1.477447 0.000000 5.621906 7.535467 1.469518 2.377267 2.445260 0.000000 5.664385 7.803462 2.364969 1.473976 2.460041 1.541526 0.000000 2.840027 4.658584 2.520431 2.510919 1.549695 3.424614 3.566138 0.000000 4.463850 7.041553 1.404501 3.666569 2.552743 2.519815 3.713277 3.196445 0.000000 4.572764 7.277463 3.639930 1.404474 2.537646 3.729563 2.512080 3.278147 4.951058 0.000000 1.841403 4.087265 3.643752 3.687655 2.625848 4.753136 4.892601 1.411047 3.974136 4.140449 0.000000 4.131722 4.098590 3.096302 3.031413 2.556328 3.510411 3.729054 1.420160 3.793284 3.851327 2.405591 0.000000 5.832649 7.793542 2.456159 4.725361 3.832014 2.914244 4.383039 4.392153 1.427724 6.087808 5.224745 4.659591 0.000000 5.971995 8.346358 4.691445 2.454074 3.831049 4.390618 2.899808 4.596892 6.064839 1.428249 5.519040 4.924640 7.054392 0.000000 3.683035 6.892252 2.470366 4.384197 3.008857 3.829350 4.796144 3.385814 1.426593 5.467454 3.642676 4.288470 2.449152 6.734061 0.000000 3.790555 6.951079 4.355554 2.473987 2.973768 4.824157 3.823193 3.350699 5.478612 1.427155 3.717269 4.183339 6.777190 2.449507 5.644398 0.000000 2.760124 2.783426 4.825120 4.869904 3.928654 5.827228 6.020483 2.482764 5.032192 5.249367 1.409691 2.817613 6.124294 6.544723 4.659377 4.754607 0.000000 4.642128 2.795894 4.410103 4.376055 3.874036 4.837099 5.092117 2.478046 4.881097 5.013511 2.802775 1.406758 5.633252 6.035507 5.184955 5.129685 2.458502 0.000000 6.444948 8.351013 3.745716 6.045047 5.009089 4.323221 5.780165 5.419086 2.465066 7.375345 6.006281 5.727242 1.410241 8.400936 2.819884 7.942580 6.776984 6.520454 0.000000 6.603610 9.012484 6.003436 3.744373 5.000378 5.793730 4.306970 5.625248 7.346156 2.465431 6.333042 5.994286 8.402940 1.409658 7.885223 2.820093 7.264736 6.960420 9.725281 0.000000 4.604121 7.516811 3.752547 5.781989 4.413057 4.979742 6.095501 4.642490 2.461545 6.874004 4.701116 5.426651 2.816501 8.134207 1.408620 7.006048 5.493726 6.134285 2.431753 9.283446 0.000000 4.738527 7.748195 5.745242 3.755574 4.381587 6.125083 4.969672 4.669065 6.872381 2.462381 4.855583 5.405544 8.172085 2.816386 6.983385 1.409154 5.717451 6.196882 9.333935 2.431531 8.318971 0.000000 4.075098 1.818757 5.106792 5.120509 4.387991 5.832236 6.074654 2.839837 5.390515 5.594803 2.409501 2.419262 6.276791 6.747307 5.318663 5.354154 1.405083 1.409840 6.987654 7.528407 6.141825 6.319430 0.000000 5.942697 8.234589 4.268033 6.506393 5.261661 5.198029 6.527664 5.540218 2.863914 7.731367 5.802426 6.072004 2.456827 8.893582 2.458762 8.059415 6.515603 6.757299 1.413065 10.135643 1.414700 9.416481 6.941210 0.000000 6.099085 8.754231 6.463911 4.269047 5.240745 6.551336 5.184066 5.673068 7.712063 2.864702 6.072205 6.215065 8.913143 2.456788 8.011259 2.458996 6.922134 7.046421 10.159938 1.413473 9.382993 1.414137 7.355208 10.387267 0.000000 2.656764 6.681847 2.136245 2.143445 1.110499 3.282099 3.210840 2.175904 2.859609 2.778125 2.714998 3.459700 4.251179 4.119399 2.869734 2.820766 4.122616 4.651378 5.265100 5.117719 4.235317 4.150704 4.889543 5.277482 5.149313 0.000000 6.392180 8.545494 2.126073 3.259194 3.322070 1.105015 2.196206 4.431227 2.767455 4.526470 5.696557 4.578646 2.763631 5.039096 4.119885 5.654737 6.808105 5.877221 4.086672 6.426206 5.095252 6.914668 6.855929 5.101178 7.263381 3.959863 0.000000 6.091813 7.110538 2.155270 2.999456 3.045562 1.112644 2.211160 3.570684 2.953547 4.323903 4.927084 3.216477 3.064062 4.931357 4.293306 5.412677 5.787394 4.381453 4.420953 6.327083 5.337944 6.705195 5.533068 5.409954 7.113269 4.037368 1.788465 0.000000 6.424860 7.870532 3.261182 2.143512 3.290010 2.202323 1.107050 4.079051 4.579072 2.871409 5.441673 3.886946 5.104529 2.875008 5.723438 4.252305 6.411644 5.121000 6.514455 4.228809 7.004496 5.254956 6.250084 7.361348 5.265299 4.147099 2.828203 2.386537 0.000000 6.178375 8.837028 2.963477 2.137246 3.123895 2.202162 1.110350 4.445648 4.198382 2.811056 5.682667 4.784893 4.812846 2.902321 5.228816 4.114399 6.903990 6.163689 6.157986 4.214497 6.485394 5.117395 7.080764 6.899604 5.178203 3.582336 2.369042 3.055762 1.791945 0.000000 5.003012 4.958408 2.935758 2.790635 2.714845 2.873364 3.081140 2.166081 3.815248 3.750789 3.398175 1.094517 4.477002 4.600767 4.639985 4.435533 3.911939 2.162712 5.677453 5.784242 5.801339 5.653819 3.411240 6.264512 6.250409 3.782802 3.933285 2.387062 3.040923 4.187443 0.000000 6.592936 8.162085 2.704325 4.747510 4.157628 2.563812 4.092007 4.777090 2.195426 6.140465 5.806858 4.802605 1.094416 6.932192 3.449527 7.023661 6.686060 5.809381 2.163523 8.324781 3.910562 8.399362 6.659694 3.437812 8.992800 4.756491 2.220810 2.515266 4.649802 4.514243 4.372501 0.000000 6.731260 8.832143 4.716950 2.699472 4.170291 4.083394 2.546796 5.037353 6.107618 2.195227 6.136687 5.180286 6.911938 1.094146 6.973167 3.449607 7.164521 6.340691 8.296734 2.162910 8.346072 3.910313 7.229341 8.949338 3.437738 4.618816 4.601291 4.561287 2.265474 2.428316 4.633293 6.627250 0.000000 2.652934 6.587779 2.729024 4.125008 2.696613 4.194330 4.848323 2.996248 2.194851 4.992985 2.972237 4.162640 3.449625 6.337890 1.093385 4.924710 4.092063 5.036493 3.912948 7.365008 2.160886 6.198824 4.981757 3.438286 7.323662 2.250243 4.641843 4.746545 5.797498 5.268943 4.684273 4.370173 6.739531 0.000000 2.708087 6.323245 4.108968 2.737367 2.649857 4.884988 4.195834 2.783320 5.029593 2.196758 2.829025 3.852719 6.404679 3.450748 4.961940 1.092899 3.909266 4.713713 7.454374 3.912651 6.265405 2.159282 4.715505 7.412881 3.436829 2.298271 5.743258 5.455326 4.763583 4.594246 4.343147 6.803613 4.371470 4.131782 0.000000 2.859864 2.924888 5.730335 5.793026 4.807659 6.825634 7.008912 3.467263 5.816016 6.055953 2.182919 3.909841 6.922091 7.362429 5.221005 5.363139 1.092269 3.451181 7.437679 7.965538 5.894538 6.179504 2.181990 6.994192 7.459998 4.812362 7.774072 6.836258 7.443850 7.840054 5.004114 7.574923 8.062307 4.556966 4.432029 0.000000 5.734959 2.930494 5.114663 5.058302 4.738430 5.293301 5.567286 3.468168 5.592580 5.701230 3.895992 2.182248 6.148459 6.557464 6.042311 5.951837 3.446202 1.093239 7.027430 7.478356 6.929520 6.957051 2.179072 7.395352 7.671237 5.610443 6.299224 4.639446 5.402375 6.671289 2.504607 6.172822 6.741912 6.009522 5.657274 4.352012 0.000000 7.529123 9.086909 4.619691 6.889438 5.962152 4.944926 6.452207 6.367121 3.450836 8.252111 7.012659 6.525830 2.165936 9.193986 3.916101 8.911609 7.718226 7.264182 1.096282 10.550458 3.430058 10.305989 7.810891 2.178938 11.070393 6.288252 4.560828 4.914947 7.095453 6.798160 6.368644 2.472139 8.990281 5.009221 8.474361 8.394882 7.651203 0.000000 7.697938 9.914502 6.845735 4.617415 5.959141 6.460445 4.926902 6.619700 8.212577 3.451153 7.388661 6.879306 9.183466 2.165388 8.840285 3.916328 8.293510 7.828908 10.532823 1.096291 10.235921 3.429770 8.475262 11.024994 2.179264 6.125202 7.004577 6.954401 4.690339 4.719903 6.559383 9.010163 2.471549 8.373672 5.008931 9.012804 8.253848 11.304785 0.000000 4.513867 7.682286 4.629904 6.474062 5.052222 5.946771 6.951257 5.158684 3.446552 7.439242 4.924392 6.053146 3.912585 8.755123 2.162747 7.376905 5.612232 6.640831 3.429626 9.813764 1.096145 8.614948 6.421803 2.180212 9.769097 4.697545 6.110108 6.336879 7.885865 7.320832 6.568014 5.006677 9.071372 2.466937 6.533723 5.812216 7.494788 4.343428 10.806480 0.000000 4.634058 7.775064 6.438066 4.633797 5.014352 6.985321 5.937781 5.122604 7.444296 3.447325 5.006757 5.944748 8.803743 3.912483 7.362258 2.163081 5.736349 6.584175 9.880430 3.429472 8.628662 1.096160 6.475319 9.820368 2.179642 4.637937 7.791474 7.561035 6.275681 6.109740 6.353295 9.133222 5.006453 6.470485 2.464397 6.008979 7.395192 10.894807 4.343185 8.793303 0.000000 6.746768 8.893608 5.362739 7.596578 6.332997 6.265639 7.613410 6.545914 3.958651 8.808072 6.695093 7.056351 3.449847 9.980066 3.450867 9.090367 7.302239 7.637788 2.185080 11.211648 2.186389 10.432338 7.733944 1.094738 11.433660 6.300821 6.114037 6.438891 8.439562 7.962478 7.281074 4.339818 10.038982 4.338941 8.402948 7.681558 8.244447 2.520090 12.106308 2.521267 10.790731 0.000000 6.909924 9.486458 7.551171 5.363764 6.311263 7.638285 6.250707 6.685950 8.784651 3.959429 6.980895 7.214178 9.998768 3.449717 9.034025 3.451130 7.746831 7.958665 11.234679 2.185473 10.390261 2.185918 8.193082 11.428741 1.094728 6.166929 8.332371 8.192990 6.285306 6.195405 7.276558 10.084772 4.339692 8.302726 4.337077 8.198634 8.557646 12.153154 2.520473 10.727738 2.520660 12.464712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1965194 0.1584866 0.1122168</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= 284 285 288 288 288 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 18915 NPrTT= 94972 LenC2= 16227 LenP2D= 50160.</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= 302 RedAO= T EigKep= 5.13D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 284 285 286 287 287 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.77778785265</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.88603862327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108250770620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.14475783973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258719216457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.14101981571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003738024024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19534306719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054323251485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19802859620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002685529008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19822304914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194452939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19828032039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057271251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19826858261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011737782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19827531207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006729466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19827192308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003388990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19827700117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005078085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19827709289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19827709424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19827709455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.19827709452</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">-1839.19827709449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1839.19827709</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">1.833249800188e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.132513338153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.054600221307e+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=      295872 IEndB=      295872 NGot=   939524096 MDV=   939336371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336371 LenY=   939244726</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">-6.71012676e-02 -6.25668832e-01 8.32755307e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">17 17 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000256690 -0.010942426 -0.044320283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001728178 0.043611923 0.006856857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021635685 -0.012007491 0.008493962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019464758 -0.004258720 0.013502807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243297 -0.007394606 -0.004426970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002859422 0.004697346 0.005467966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001934740 -0.002882660 0.002679177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002372880 -0.022202550 -0.011862682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018042579 0.005061682 -0.010349359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010176133 0.004773796 -0.008987689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001402378 0.013897003 0.034590446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092621 0.009587482 0.004251995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009493228 -0.003645448 0.011237335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006169963 -0.004919186 0.011237677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011129144 0.001188900 -0.004611782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007634072 0.001292635 -0.005225387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378670 0.011918628 -0.011192358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000354106 -0.000985360 0.015552567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327611 -0.001880204 0.002491693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582077 -0.001728931 0.002271430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002032380 0.001155071 -0.002786448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001011205 0.001178694 -0.001840543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194506 -0.031019795 -0.006884557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017597569 0.001263920 -0.004801406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018069839 0.002037903 -0.005759786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043194 0.007914640 -0.013641929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005822004 -0.003974993 -0.000199295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003062141 0.002058597 0.011054269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005011504 0.000189275 0.006511729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004904483 -0.007580420 -0.000264284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440189 -0.006352090 0.001826299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003338939 -0.000435122 0.005504415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003490018 -0.001686227 0.005320721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006320410 0.001000195 -0.002757275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008219849 0.002420600 -0.002793639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027634 0.002936850 -0.003454528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238260 0.004073377 0.004079571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004097825 -0.000109845 0.005089042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103651 -0.001309798 0.004889624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282103 0.000279659 -0.006480731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138210 0.001647645 -0.006257133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006485462 0.000495239 -0.002022543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006367249 0.000634808 -0.001988975</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044320283</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009775389</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">-1839.22601090294</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602435353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013450596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602428340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602441312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602442601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602442857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602442876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602442884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1839.22602443</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.831879882820e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.072303710750e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.025139960274e+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=      295872 IEndB=      295872 NGot=   939524096 MDV=   939336371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336371 LenY=   939244726</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="302">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="302">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="302">-100.723529 -100.715263 -14.030935 -14.030610 -9.997672 -9.988940 -9.985687 -9.953634 -9.952279 -9.948517 -9.947966 -9.944376 -9.941132 -9.936331 -9.935688 -9.901941 -9.901674 -9.900606 -9.900442 -9.899194 -9.898732 -9.896173 -9.895944 -9.892675 -9.892382 -9.202511 -9.194246 -7.028006 -7.020120 -7.014707 -7.014339 -7.006245 -7.005841 -0.920942 -0.848019 -0.837613 -0.803374 -0.772291 -0.766668 -0.756190 -0.729308 -0.702512 -0.694586 -0.673712 -0.672037 -0.665238 -0.656110 -0.603464 -0.593916 -0.580465 -0.558007 -0.544621 -0.541992 -0.526979 -0.520049 -0.498621 -0.484898 -0.464469 -0.461643 -0.449572 -0.434998 -0.434345 -0.430706 -0.416234 -0.412007 -0.405975 -0.399968 -0.391187 -0.385623 -0.383873 -0.382063 -0.374814 -0.369299 -0.367831 -0.366233 -0.355139 -0.347520 -0.341913 -0.327668 -0.324307 -0.321065 -0.314032 -0.308874 -0.299250 -0.293929 -0.292321 -0.287745 -0.279769 -0.259262 -0.253479 -0.245720 -0.234123 -0.220643 -0.219975 -0.174231 -0.169138 -0.070759 -0.064103 -0.050538 -0.032824 -0.031245 -0.021884 -0.015140 -0.009151 0.051951 0.056299 0.062781 0.078378 0.091598 0.095909 0.101163 0.105646 0.110213 0.115748 0.117255 0.125657 0.128276 0.134401 0.137671 0.140235 0.142635 0.144340 0.145659 0.151395 0.158238 0.168562 0.173965 0.180519 0.191837 0.196907 0.198824 0.205957 0.209907 0.221079 0.224074 0.229825 0.234843 0.243692 0.248647 0.252674 0.252884 0.259536 0.267606 0.271729 0.277108 0.285760 0.286599 0.291929 0.300647 0.303582 0.308248 0.310565 0.320105 0.323574 0.333472 0.337711 0.338678 0.349654 0.356799 0.358741 0.360284 0.363352 0.365834 0.368277 0.371044 0.378304 0.383548 0.389187 0.392460 0.393685 0.396878 0.398844 0.403766 0.407248 0.410347 0.416598 0.419077 0.424110 0.427772 0.431611 0.441180 0.442574 0.448473 0.454223 0.460648 0.467639 0.472063 0.485497 0.497719 0.500881 0.509215 0.511981 0.512497 0.530504 0.551107 0.553284 0.562389 0.580239 0.582893 0.592000 0.597988 0.609861 0.617162 0.627198 0.629877 0.638359 0.639610 0.649476 0.661584 0.667513 0.673021 0.683163 0.699186 0.701041 0.709169 0.723225 0.730138 0.734415 0.748663 0.775056 0.782974 0.788985 0.819384 0.866016 0.876289 0.877697 0.889345 0.905117 0.918923 0.921449 0.923127 0.939187 0.950884 0.976837 0.978187 0.984822 0.995510 0.997526 1.002880 1.007244 1.010780 1.021306 1.047107 1.056721 1.074192 1.099488 1.115636 1.127462 1.149924 1.150859 1.157226 1.173884 1.183219 1.210262 1.222778 1.243039 1.261687 1.303930 1.320542 1.330564 1.347600 1.362435 1.392048 1.413876 1.442952 1.511951 1.514515 1.594067 1.656559 5.863024 5.890292 5.898157 5.901969 5.908571 5.939609 8.777400 8.873867 22.256552 22.308446 22.315527 22.498168 22.510056 22.556163 22.559324 22.565380 22.566163 22.570894 22.613802 22.624924 22.644303 22.646967 22.651695 22.689467 22.696776 22.700521 22.767596 22.786314 22.787737 31.570010 31.583302 217.673602 217.786323</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="302">137.016815 137.016884 22.045650 22.045749 15.959458 15.955149 15.956446 15.957399 15.957643 15.957048 15.957027 15.953867 15.953523 15.953983 15.954395 15.955872 15.955858 15.955866 15.955844 15.954822 15.954782 15.954365 15.954373 15.956139 15.956127 21.398236 21.398129 20.479639 20.478962 20.497241 20.497281 20.497641 20.497732 1.710282 1.890061 1.848905 2.556016 1.642919 2.242214 1.565817 1.680014 1.771955 1.879855 1.788471 1.581930 1.729653 1.732484 1.706967 1.480627 1.517215 1.773934 1.450425 1.524790 1.427692 1.550131 1.246960 1.248809 1.186442 1.337331 1.222316 1.285804 1.423254 1.666766 1.437274 1.457194 1.486220 1.465049 1.278880 1.268396 1.416890 1.273202 1.237553 1.335870 1.290808 1.222248 1.801268 1.444610 1.552522 1.602400 1.122282 1.090884 1.409387 1.474161 1.613705 1.527592 1.744347 2.105139 2.398020 1.361155 1.327703 1.535175 1.694385 1.129723 1.152340 1.520793 1.552780 1.529126 1.609731 2.666244 1.356094 1.378394 1.513472 1.568075 2.726970 1.829195 1.094907 1.548044 1.280837 1.563724 1.387087 1.725866 1.605096 1.722579 1.415344 1.333237 1.616357 1.525377 1.269210 1.258489 1.238526 1.194662 1.259060 1.343777 1.465283 1.219168 1.572901 1.292568 1.744197 1.289106 1.065093 1.691342 1.095585 1.347971 1.470239 1.315720 1.547488 1.459473 1.404938 1.490801 1.555326 1.537627 1.418068 1.540778 1.355241 1.331839 1.584965 1.453506 1.412486 1.468296 1.844346 1.498042 1.774123 1.599080 1.418178 1.669937 1.508429 1.536324 1.655655 1.838065 1.806465 1.748170 1.936277 1.849701 1.837173 1.643446 1.698674 1.955734 1.923879 2.140218 1.643411 1.763479 1.610426 1.782668 1.864572 1.922556 1.761729 1.885232 1.700775 1.953963 2.021482 2.193079 2.323704 2.085002 1.999850 1.825959 1.815838 1.783924 1.991908 2.354170 2.215744 2.406139 1.940196 2.216653 2.558099 2.313815 2.153160 1.895699 2.163379 2.468517 2.780329 2.304606 1.996606 2.726146 3.053169 3.179454 2.336262 1.927360 2.370074 2.169443 2.396670 2.834969 2.650793 3.022453 2.217747 2.538728 2.866757 2.681931 2.692102 2.687873 2.600866 2.354828 2.638641 2.708215 2.762382 2.814107 2.717845 2.751432 2.777226 2.945548 2.963699 2.945641 2.952099 2.885957 2.946841 2.942939 2.923445 2.932131 2.996314 3.021913 3.035720 2.837141 2.760477 2.989761 2.729127 2.961938 3.295441 3.099639 2.881482 2.597064 2.710693 2.853629 3.011245 2.983921 2.866793 2.657958 2.706465 2.905508 2.868965 2.856234 2.761389 2.741999 3.030160 3.291339 3.182919 3.029539 3.015671 2.954690 4.157209 4.010023 16.518310 16.538470 16.574691 16.556315 16.514224 16.507907 34.842580 34.903435 57.408784 57.407305 57.410229 57.407367 57.405714 57.406773 57.407545 57.405344 57.406002 57.407716 57.403289 57.386459 57.391579 57.392753 57.393289 57.399457 57.397535 57.398301 57.386729 57.381698 57.381880 80.069534 80.070933 561.896417 562.025115</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.831879882820D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10870.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T06:45:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.009696 0.010393 -0.261223 -0.257627 -0.285726 -0.431246 -0.398674 0.838693 0.438328 0.455885 -0.458249 -0.336393 -0.374938 -0.383591 -0.374170 -0.367114 -0.182205 -0.227476 -0.233981 -0.239890 -0.229561 -0.240340 -0.190064 -0.259193 -0.261379 0.275026 0.251502 0.212138 0.219713 0.242412 0.244226 0.226291 0.223408 0.229862 0.235275 0.270728 0.253069 0.227765 0.227491 0.230383 0.230281 0.230323 0.229545</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="302">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="302">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="302">0.74384 1.22400 0.97496 1.00966 1.08762 0.94194 1.80219 1.80087 1.78424 0.22768 0.22729 0.22881 0.91201 0.90066 0.68696 0.97397 0.91527 0.61848 0.74384 1.22401 0.97467 1.01027 1.08996 0.92699 1.80233 1.78190 1.80321 0.22782 0.22887 0.22715 0.91275 0.65874 0.93058 0.97356 0.56021 0.95994 1.15909 0.83111 0.80389 0.75406 0.94930 1.14959 0.99805 0.12529 0.35436 0.12647 1.15909 0.83111 0.80450 0.75031 0.94176 1.12529 1.02917 0.12309 0.30978 0.18507 1.17438 0.81398 0.73285 0.64834 0.76231 0.86491 0.93936 0.05466 0.03933 0.24823 1.17429 0.81417 0.72960 0.65935 0.88468 0.93180 0.82801 0.10803 0.20953 0.10330 1.17430 0.81420 0.73135 0.64700 0.88072 0.89494 0.86551 0.09783 0.16676 0.13627 1.17437 0.81387 0.75613 0.34034 0.78985 0.90225 0.89889 0.20131 -0.16455 -0.51411 1.17439 0.81413 0.76734 0.30353 0.83577 0.81991 0.92132 -0.09116 0.14691 -0.11370 1.17439 0.81413 0.76777 0.29811 0.83727 0.84839 0.89140 -0.08218 0.07855 -0.04972 1.17449 0.81376 0.73910 0.79285 0.83706 0.92521 0.76784 0.26698 0.12124 -0.02461 1.17438 0.81396 0.75527 0.56318 0.75635 0.92704 0.93037 0.22130 0.05220 0.12698 1.17431 0.81414 0.74558 0.53892 0.90809 0.82217 0.90665 0.00986 0.27383 0.18512 1.17431 0.81414 0.74540 0.54015 0.90742 0.84176 0.88868 0.00378 0.24700 0.21092 1.17431 0.81410 0.74833 0.52844 0.93415 0.81870 0.88511 0.08386 0.24036 0.11194 1.17431 0.81409 0.74839 0.52869 0.93085 0.83782 0.86952 0.07871 0.21700 0.14109 1.17434 0.81402 0.75120 0.52292 0.78946 0.90773 0.93356 0.21088 0.04272 0.06763 1.17436 0.81407 0.75158 0.53129 0.77531 0.91418 0.93380 0.22848 0.01026 0.10478 1.17442 0.81411 0.75445 0.53400 0.92283 0.77317 0.90520 0.07819 0.22473 0.05203 1.17442 0.81411 0.75432 0.53439 0.91950 0.80848 0.87338 0.07725 0.19077 0.08637 1.17442 0.81411 0.75542 0.53190 0.91338 0.77221 0.91526 -0.02006 0.23288 0.14423 1.17442 0.81411 0.75512 0.53404 0.91039 0.80710 0.88344 -0.00967 0.20340 0.16691 1.17451 0.81398 0.75074 0.66296 0.82342 0.75899 0.95050 0.24525 -0.04785 -0.01736 1.17438 0.81421 0.75071 0.53016 0.92919 0.79604 0.89069 0.13370 0.22244 0.02515 1.17438 0.81421 0.75062 0.52964 0.92662 0.81960 0.86990 0.13793 0.16843 0.07523 0.51218 0.19116 0.51373 0.24051 0.51489 0.26669 0.51487 0.25824 0.51333 0.24716 0.51499 0.24257 0.51946 0.24604 0.51966 0.24346 0.51595 0.24611 0.51698 0.24267 0.50704 0.21003 0.51075 0.23209 0.51675 0.26324 0.51676 0.26327 0.51647 0.25961 0.51644 0.26079 0.51598 0.25727 0.51598 0.25726</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="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.060471 -0.036820 -0.251208 -0.259181 -0.278358 -0.442750 -0.408887 0.801654 0.421553 0.421883 -0.413906 -0.321038 -0.378672 -0.373564 -0.339285 -0.340459 -0.214454 -0.238124 -0.233125 -0.232997 -0.233748 -0.239269 -0.115145 -0.266659 -0.266563 0.296655 0.245754 0.218421 0.226887 0.239510 0.242434 0.234498 0.236881 0.237937 0.240351 0.282927 0.257166 0.220005 0.219968 0.223921 0.222778 0.226749 0.226751</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">-8.57984140e-04 -6.07859636e-01 1.07343495e+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">-0.0022 -1.5450 2.7284</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1355</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-162.4103 -166.0676 -147.2846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5343 -0.3718 -10.0752</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8228 -7.4801 11.3029 -0.5343 -0.3718 -10.0752</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.1943 -154.0486 69.7809 14.0845 -60.4901 9.7436 -1.4750 -38.9801 35.7747 -2.8415</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6541.1201 -5236.6827 -1721.2183 110.1839 -27.6768 109.6561 77.8283 3.9256 167.1131 -2102.6451 -1401.9382 -1063.3237 -54.1580 9.0016 49.0672</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">-1839.2260244</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.756E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.718E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8421794,-5.5612567,8.4034362,-0.3972698,-0.2764576,-7.4906753</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18Cl2N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000858 -0.6078596 1.073435</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.04856907"
                        y3="1.11911122"
                        z3="-2.85468185">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000331 0.000004135 0.000008100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001948 -0.000037770 -0.000014359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000053343 0.000088875 0.000026385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021402 0.000043211 0.000028937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019976 -0.000058064 -0.000020075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013027 -0.000022885 0.000007125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002749 -0.000013425 0.000013856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002201 0.000003354 0.000011058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000073358 -0.000039000 -0.000018671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000083 -0.000012377 0.000000731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002507 -0.000007591 -0.000034158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000727 -0.000008961 0.000000974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019716 0.000002537 -0.000002061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006782 0.000006391 -0.000001378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005202 -0.000003891 0.000003662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011616 -0.000002521 -0.000005828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001048 -0.000017031 0.000003609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000333 -0.000012973 -0.000014581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006146 -0.000001151 0.000008320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000451 0.000002493 0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000817 -0.000006362 0.000006254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006122 0.000001797 -0.000004072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006433 0.000067360 -0.000009436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010562 -0.000002240 -0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005852 -0.000002520 0.000000296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002211 0.000003800 -0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002298 0.000008861 0.000006509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006967 0.000008786 -0.000003787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004710 0.000005555 -0.000004501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001873 -0.000003348 -0.000000463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000600 0.000008234 -0.000001231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001930 0.000003805 0.000009217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001706 0.000001332 0.000008768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000423 0.000000223 -0.000000741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002485 -0.000001174 -0.000000930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001980 -0.000001450 -0.000013398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000235 0.000007291 -0.000002623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000645 -0.000000313 0.000008092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001298 0.000001468 0.000004657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002616 -0.000006248 -0.000001304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001174 -0.000003275 -0.000003812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000002255 -0.000004440 0.000004375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002235 -0.000000495 0.000000129</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.42778959"
                        y3="5.51509104"
                        z3="0.46846274"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.07054338"
                        y3="-1.32366429"
                        z3="0.54668348"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.22287027"
                        y3="-1.1714479"
                        z3="0.64566253"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06822204"
                        y3="-0.64445403"
                        z3="-0.11058836"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.69681901"
                        y3="-1.88753089"
                        z3="1.85124009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82806176"
                        y3="-2.08168087"
                        z3="1.73571117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02918708"
                        y3="0.89970583"
                        z3="-0.0232088"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40496623"
                        y3="-1.23407952"
                        z3="0.11783264"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54449534"
                        y3="-1.12115404"
                        z3="0.17308907"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.11948754"
                        y3="1.76708369"
                        z3="-1.13251266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.04883299"
                        y3="1.5112375"
                        z3="1.25839067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.46699071"
                        y3="-1.64319114"
                        z3="0.97988125"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58521626"
                        y3="-1.79130778"
                        z3="0.88561142"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.73904263"
                        y3="-0.76354257"
                        z3="-1.18683432"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.89159677"
                        y3="-0.40949085"
                        z3="-1.01427218"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.24197711"
                        y3="3.16640147"
                        z3="-1.01362809"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.17001357"
                        y3="2.9022721"
                        z3="1.42958432"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.80636931"
                        y3="-1.59561875"
                        z3="0.54104096"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.91714841"
                        y3="-1.74126959"
                        z3="0.42671059"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.08251411"
                        y3="-0.71669192"
                        z3="-1.60766692"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.22793607"
                        y3="-0.37056772"
                        z3="-1.45968972"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.27003305"
                        y3="3.7129661"
                        z3="0.28048869"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.13108162"
                        y3="-1.13270413"
                        z3="-0.75395889"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.25568912"
                        y3="-1.03132341"
                        z3="-0.74771412"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.12547222"
                        y3="-0.93641499"
                        z3="-1.18048988"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.20903931"
                        y3="-2.85239921"
                        z3="2.01772864"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.96529756"
                        y3="-1.21587294"
                        z3="2.69668227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.34154189"
                        y3="-1.82731583"
                        z3="2.68291545"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.08180526"
                        y3="-3.13272132"
                        z3="1.48311582"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.04999023"
                        y3="0.8718883"
                        z3="2.14124632"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.25453767"
                        y3="-1.98782461"
                        z3="1.99665986"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.35968744"
                        y3="-2.35226645"
                        z3="1.79754207"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.95607702"
                        y3="-0.44666912"
                        z3="-1.88113022"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.12778624"
                        y3="0.11236432"
                        z3="-1.59624153"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.30878415"
                        y3="3.80209891"
                        z3="-1.89933542"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.18295172"
                        y3="3.34918861"
                        z3="2.42721632"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.60169137"
                        y3="-1.91673915"
                        z3="1.22381454"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.69539916"
                        y3="-2.26485193"
                        z3="0.99419741"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.30894941"
                        y3="-0.3531348"
                        z3="-2.61667041"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.46465885"
                        y3="0.18335065"
                        z3="-2.37549697"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.17272699"
                        y3="-1.09309403"
                        z3="-1.08840942"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.29159482"
                        y3="-0.99513593"
                        z3="-1.09987854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.14409999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18Cl2N2/c22-16-11-12-19(20(23)15-16)21-24(17-7-3-1-4-8-17)13-14-25(21)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,19,21,20,22,13,15,14,16,18,12,6,7,17,23,9,10,8,11,5,2,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(17,18)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s5;s3;s4;s1s8;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s2s17s18;s19s21;s20s22;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052815</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18Cl2N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.04857"
                        y3="1.11911"
                        z3="-2.85468"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.42779"
                        y3="5.51509"
                        z3="0.46846"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.07054"
                        y3="-1.32366"
                        z3="0.54668"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.22287"
                        y3="-1.17145"
                        z3="0.64566"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06822"
                        y3="-0.64445"
                        z3="-0.11059"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.69682"
                        y3="-1.88753"
                        z3="1.85124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82806"
                        y3="-2.08168"
                        z3="1.73571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.02919"
                        y3="0.89971"
                        z3="-0.02321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40497"
                        y3="-1.23408"
                        z3="0.11783"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5445"
                        y3="-1.12115"
                        z3="0.17309"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.11949"
                        y3="1.76708"
                        z3="-1.13251"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.04883"
                        y3="1.51124"
                        z3="1.25839"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.46699"
                        y3="-1.64319"
                        z3="0.97988"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58522"
                        y3="-1.79131"
                        z3="0.88561"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.73904"
                        y3="-0.76354"
                        z3="-1.18683"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8916"
                        y3="-0.40949"
                        z3="-1.01427"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.24198"
                        y3="3.1664"
                        z3="-1.01363"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.17001"
                        y3="2.90227"
                        z3="1.42958"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.80637"
                        y3="-1.59562"
                        z3="0.54104"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.91715"
                        y3="-1.74127"
                        z3="0.42671"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.08251"
                        y3="-0.71669"
                        z3="-1.60767"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.22794"
                        y3="-0.37057"
                        z3="-1.45969"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.27003"
                        y3="3.71297"
                        z3="0.28049"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.13108"
                        y3="-1.1327"
                        z3="-0.75396"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.25569"
                        y3="-1.03132"
                        z3="-0.74771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.12547"
                        y3="-0.93642"
                        z3="-1.18049"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.20904"
                        y3="-2.8524"
                        z3="2.01773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.9653"
                        y3="-1.21587"
                        z3="2.69668"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.34154"
                        y3="-1.82732"
                        z3="2.68292"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.08181"
                        y3="-3.13272"
                        z3="1.48312"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.04999"
                        y3="0.87189"
                        z3="2.14125"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.25454"
                        y3="-1.98783"
                        z3="1.99666"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.35969"
                        y3="-2.35227"
                        z3="1.79754"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.95608"
                        y3="-0.44667"
                        z3="-1.88113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.12779"
                        y3="0.11236"
                        z3="-1.59624"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.30878"
                        y3="3.8021"
                        z3="-1.89934"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.18295"
                        y3="3.34919"
                        z3="2.42722"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.60169"
                        y3="-1.91674"
                        z3="1.22382"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.6954"
                        y3="-2.26485"
                        z3="0.9942"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.30895"
                        y3="-0.35314"
                        z3="-2.61667"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.46466"
                        y3="0.18335"
                        z3="-2.3755"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.17273"
                        y3="-1.09309"
                        z3="-1.08841"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.2916"
                        y3="-0.99514"
                        z3="-1.09988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.14409999999975</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/C21H18Cl2N2/c22-16-11-12-19(20(23)15-16)21-24(17-7-3-1-4-8-17)13-14-25(21)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,19,21,20,22,13,15,14,16,18,12,6,7,17,23,9,10,8,11,5,2,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(17,18)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s5;s3;s4;s1s8;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s2s17s18;s19s21;s20s22;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;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-15559.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=000052815-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">000052815</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 35 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">3 3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000256 0.000055 0.075070 0.023496</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">-8.553497e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2376.0578724449</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.048569"
                                 y3="1.119111"
                                 z3="-2.854682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.42779"
                                 y3="5.515091"
                                 z3="0.468463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.070543"
                                 y3="-1.323664"
                                 z3="0.546683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.22287"
                                 y3="-1.171448"
                                 z3="0.645663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.068222"
                                 y3="-0.644454"
                                 z3="-0.110588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.696819"
                                 y3="-1.887531"
                                 z3="1.85124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.828062"
                                 y3="-2.081681"
                                 z3="1.735711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.029187"
                                 y3="0.899706"
                                 z3="-0.023209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.404966"
                                 y3="-1.23408"
                                 z3="0.117833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.544495"
                                 y3="-1.121154"
                                 z3="0.173089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.119488"
                                 y3="1.767084"
                                 z3="-1.132513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.048833"
                                 y3="1.511238"
                                 z3="1.258391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.466991"
                                 y3="-1.643191"
                                 z3="0.979881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.585216"
                                 y3="-1.791308"
                                 z3="0.885611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.739043"
                                 y3="-0.763543"
                                 z3="-1.186834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.891597"
                                 y3="-0.409491"
                                 z3="-1.014272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.241977"
                                 y3="3.166401"
                                 z3="-1.013628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.170014"
                                 y3="2.902272"
                                 z3="1.429584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.806369"
                                 y3="-1.595619"
                                 z3="0.541041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.917148"
                                 y3="-1.74127"
                                 z3="0.426711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.082514"
                                 y3="-0.716692"
                                 z3="-1.607667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.227936"
                                 y3="-0.370568"
                                 z3="-1.45969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.270033"
                                 y3="3.712966"
                                 z3="0.280489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.131082"
                                 y3="-1.132704"
                                 z3="-0.753959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.255689"
                                 y3="-1.031323"
                                 z3="-0.747714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.125472"
                                 y3="-0.936415"
                                 z3="-1.18049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.209039"
                                 y3="-2.852399"
                                 z3="2.017729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.965298"
                                 y3="-1.215873"
                                 z3="2.696682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.341542"
                                 y3="-1.827316"
                                 z3="2.682915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.081805"
                                 y3="-3.132721"
                                 z3="1.483116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.04999"
                                 y3="0.871888"
                                 z3="2.141246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.254538"
                                 y3="-1.987825"
                                 z3="1.99666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.359687"
                                 y3="-2.352266"
                                 z3="1.797542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.956077"
                                 y3="-0.446669"
                                 z3="-1.88113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.127786"
                                 y3="0.112364"
                                 z3="-1.596242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.308784"
                                 y3="3.802099"
                                 z3="-1.899335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.182952"
                                 y3="3.349189"
                                 z3="2.427216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.601691"
                                 y3="-1.916739"
                                 z3="1.223815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.695399"
                                 y3="-2.264852"
                                 z3="0.994197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.308949"
                                 y3="-0.353135"
                                 z3="-2.61667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.464659"
                                 y3="0.183351"
                                 z3="-2.375497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.172727"
                                 y3="-1.093094"
                                 z3="-1.088409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.291595"
                                 y3="-0.995136"
                                 z3="-1.099879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.14409999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2/c22-16-11-12-19(20(23)15-16)21-24(17-7-3-1-4-8-17)13-14-25(21)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,19,21,20,22,13,15,14,16,18,12,6,7,17,23,9,10,8,11,5,2,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(17,18)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s5;s3;s4;s1s8;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s2s17s18;s19s21;s20s22;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.523743 0.000000 4.310553 6.869339 0.000000 4.372143 6.889549 2.300589 0.000000 3.264024 6.206555 1.479904 1.477447 0.000000 5.621906 7.535467 1.469518 2.377267 2.445260 0.000000 5.664385 7.803462 2.364969 1.473975 2.460040 1.541526 0.000000 2.840027 4.658584 2.520431 2.510919 1.549695 3.424614 3.566139 0.000000 4.463850 7.041553 1.404501 3.666568 2.552742 2.519814 3.713277 3.196445 0.000000 4.572763 7.277463 3.639929 1.404474 2.537645 3.729563 2.512079 3.278147 4.951057 0.000000 1.841403 4.087264 3.643752 3.687656 2.625849 4.753136 4.892602 1.411047 3.974136 4.140449 0.000000 4.131723 4.098589 3.096302 3.031414 2.556328 3.510411 3.729054 1.420161 3.793284 3.851327 2.405592 0.000000 5.832649 7.793542 2.456160 4.725361 3.832014 2.914245 4.383039 4.392153 1.427724 6.087807 5.224745 4.659592 0.000000 5.971995 8.346358 4.691445 2.454074 3.831049 4.390617 2.899808 4.596892 6.064839 1.428249 5.519041 4.924641 7.054392 0.000000 3.683036 6.892252 2.470366 4.384197 3.008858 3.829350 4.796144 3.385815 1.426593 5.467454 3.642677 4.288471 2.449151 6.734061 0.000000 3.790555 6.951079 4.355553 2.473987 2.973768 4.824157 3.823193 3.350699 5.478612 1.427155 3.717270 4.183339 6.777190 2.449506 5.644399 0.000000 2.760124 2.783427 4.825119 4.869903 3.928654 5.827227 6.020483 2.482764 5.032192 5.249367 1.409690 2.817612 6.124293 6.544723 4.659378 4.754607 0.000000 4.642127 2.795894 4.410102 4.376054 3.874036 4.837099 5.092117 2.478046 4.881097 5.013511 2.802775 1.406758 5.633252 6.035508 5.184954 5.129685 2.458501 0.000000 6.444948 8.351013 3.745716 6.045047 5.009089 4.323220 5.780165 5.419086 2.465066 7.375345 6.006281 5.727242 1.410240 8.400936 2.819883 7.942580 6.776983 6.520454 0.000000 6.603610 9.012485 6.003435 3.744373 5.000378 5.793729 4.306969 5.625248 7.346156 2.465431 6.333043 5.994286 8.402940 1.409658 7.885223 2.820093 7.264735 6.960421 9.725280 0.000000 4.604121 7.516811 3.752547 5.781989 4.413057 4.979742 6.095501 4.642490 2.461546 6.874004 4.701116 5.426651 2.816500 8.134207 1.408620 7.006048 5.493725 6.134285 2.431753 9.283446 0.000000 4.738527 7.748196 5.745242 3.755575 4.381588 6.125083 4.969672 4.669065 6.872381 2.462381 4.855584 5.405544 8.172085 2.816386 6.983386 1.409154 5.717451 6.196882 9.333935 2.431532 8.318971 0.000000 4.075098 1.818757 5.106791 5.120509 4.387991 5.832236 6.074654 2.839836 5.390516 5.594803 2.409501 2.419262 6.276791 6.747307 5.318663 5.354154 1.405083 1.409840 6.987654 7.528407 6.141825 6.319430 0.000000 5.942697 8.234589 4.268034 6.506393 5.261661 5.198030 6.527665 5.540218 2.863915 7.731367 5.802426 6.072004 2.456827 8.893582 2.458762 8.059416 6.515603 6.757299 1.413065 10.135643 1.414701 9.416482 6.941210 0.000000 6.099085 8.754231 6.463910 4.269047 5.240745 6.551336 5.184065 5.673067 7.712063 2.864703 6.072206 6.215065 8.913143 2.456788 8.011259 2.458996 6.922133 7.046421 10.159938 1.413474 9.382992 1.414137 7.355208 10.387268 0.000000 2.656764 6.681847 2.136244 2.143445 1.110499 3.282099 3.210840 2.175904 2.859609 2.778125 2.714998 3.459701 4.251179 4.119398 2.869734 2.820767 4.122616 4.651378 5.265100 5.117719 4.235316 4.150704 4.889543 5.277482 5.149313 0.000000 6.392180 8.545494 2.126073 3.259194 3.322070 1.105015 2.196206 4.431227 2.767454 4.526469 5.696558 4.578646 2.763632 5.039096 4.119885 5.654737 6.808105 5.877221 4.086672 6.426205 5.095253 6.914667 6.855928 5.101179 7.263381 3.959864 0.000000 6.091813 7.110538 2.155271 2.999455 3.045562 1.112644 2.211160 3.570684 2.953547 4.323903 4.927084 3.216477 3.064062 4.931357 4.293305 5.412677 5.787393 4.381453 4.420953 6.327083 5.337943 6.705196 5.533067 5.409953 7.113269 4.037368 1.788464 0.000000 6.424860 7.870532 3.261182 2.143512 3.290010 2.202323 1.107050 4.079051 4.579072 2.871409 5.441674 3.886947 5.104529 2.875008 5.723438 4.252304 6.411643 5.121000 6.514454 4.228808 7.004496 5.254956 6.250084 7.361348 5.265298 4.147099 2.828203 2.386538 0.000000 6.178375 8.837027 2.963477 2.137246 3.123894 2.202162 1.110349 4.445648 4.198382 2.811056 5.682667 4.784893 4.812846 2.902321 5.228816 4.114399 6.903989 6.163689 6.157985 4.214497 6.485393 5.117395 7.080763 6.899604 5.178203 3.582336 2.369042 3.055762 1.791944 0.000000 5.003012 4.958408 2.935758 2.790634 2.714845 2.873364 3.081140 2.166081 3.815247 3.750788 3.398175 1.094517 4.477002 4.600767 4.639984 4.435533 3.911939 2.162712 5.677453 5.784242 5.801338 5.653819 3.411240 6.264512 6.250408 3.782802 3.933284 2.387062 3.040923 4.187442 0.000000 6.592936 8.162085 2.704326 4.747510 4.157628 2.563812 4.092008 4.777091 2.195426 6.140465 5.806858 4.802606 1.094417 6.932192 3.449527 7.023662 6.686060 5.809381 2.163523 8.324781 3.910562 8.399363 6.659695 3.437812 8.992800 4.756492 2.220810 2.515265 4.649802 4.514242 4.372501 0.000000 6.731260 8.832142 4.716949 2.699471 4.170291 4.083394 2.546795 5.037353 6.107617 2.195227 6.136687 5.180285 6.911938 1.094146 6.973166 3.449606 7.164520 6.340690 8.296733 2.162910 8.346071 3.910312 7.229340 8.949338 3.437738 4.618815 4.601290 4.561287 2.265473 2.428316 4.633292 6.627250 0.000000 2.652934 6.587779 2.729023 4.125008 2.696613 4.194329 4.848323 2.996248 2.194851 4.992984 2.972236 4.162640 3.449625 6.337889 1.093385 4.924710 4.092062 5.036492 3.912948 7.365008 2.160886 6.198824 4.981757 3.438287 7.323662 2.250243 4.641843 4.746544 5.797498 5.268942 4.684272 4.370174 6.739531 0.000000 2.708086 6.323246 4.108967 2.737368 2.649858 4.884988 4.195834 2.783320 5.029593 2.196758 2.829025 3.852720 6.404679 3.450748 4.961940 1.092899 3.909266 4.713713 7.454374 3.912651 6.265404 2.159282 4.715505 7.412881 3.436829 2.298271 5.743258 5.455326 4.763583 4.594246 4.343147 6.803613 4.371470 4.131781 0.000000 2.859864 2.924888 5.730334 5.793026 4.807659 6.825634 7.008912 3.467262 5.816016 6.055953 2.182919 3.909840 6.922091 7.362429 5.221006 5.363140 1.092269 3.451181 7.437679 7.965538 5.894538 6.179504 2.181990 6.994192 7.459997 4.812362 7.774072 6.836258 7.443850 7.840054 5.004113 7.574923 8.062307 4.556966 4.432029 0.000000 5.734959 2.930493 5.114663 5.058303 4.738430 5.293302 5.567286 3.468169 5.592580 5.701230 3.895992 2.182247 6.148459 6.557465 6.042311 5.951837 3.446201 1.093239 7.027430 7.478356 6.929520 6.957051 2.179072 7.395352 7.671237 5.610443 6.299224 4.639447 5.402376 6.671289 2.504608 6.172822 6.741911 6.009522 5.657275 4.352012 0.000000 7.529123 9.086908 4.619691 6.889438 5.962152 4.944925 6.452206 6.367121 3.450836 8.252110 7.012659 6.525830 2.165935 9.193986 3.916101 8.911609 7.718225 7.264181 1.096283 10.550457 3.430059 10.305989 7.810891 2.178939 11.070392 6.288252 4.560828 4.914946 7.095453 6.798159 6.368643 2.472139 8.990280 5.009221 8.474361 8.394882 7.651203 0.000000 7.697938 9.914502 6.845734 4.617415 5.959141 6.460445 4.926902 6.619700 8.212577 3.451153 7.388661 6.879306 9.183467 2.165388 8.840285 3.916327 8.293510 7.828908 10.532823 1.096291 10.235921 3.429770 8.475262 11.024994 2.179264 6.125202 7.004577 6.954401 4.690339 4.719903 6.559383 9.010164 2.471549 8.373672 5.008931 9.012804 8.253848 11.304784 0.000000 4.513867 7.682286 4.629903 6.474062 5.052221 5.946770 6.951257 5.158683 3.446552 7.439241 4.924392 6.053146 3.912584 8.755122 2.162746 7.376904 5.612231 6.640830 3.429626 9.813763 1.096145 8.614947 6.421803 2.180212 9.769096 4.697544 6.110108 6.336878 7.885865 7.320831 6.568013 5.006676 9.071371 2.466936 6.533722 5.812216 7.494788 4.343428 10.806480 0.000000 4.634058 7.775064 6.438066 4.633798 5.014353 6.985321 5.937781 5.122604 7.444297 3.447326 5.006758 5.944749 8.803743 3.912483 7.362259 2.163081 5.736349 6.584175 9.880430 3.429473 8.628662 1.096160 6.475319 9.820368 2.179642 4.637937 7.791474 7.561036 6.275681 6.109741 6.353295 9.133223 5.006453 6.470485 2.464397 6.008979 7.395192 10.894807 4.343185 8.793303 0.000000 6.746768 8.893608 5.362739 7.596578 6.332997 6.265639 7.613410 6.545914 3.958651 8.808072 6.695093 7.056351 3.449846 9.980066 3.450866 9.090367 7.302238 7.637788 2.185080 11.211648 2.186389 10.432338 7.733944 1.094737 11.433660 6.300820 6.114037 6.438890 8.439562 7.962478 7.281074 4.339818 10.038981 4.338941 8.402948 7.681559 8.244447 2.520090 12.106307 2.521267 10.790732 0.000000 6.909924 9.486458 7.551170 5.363765 6.311263 7.638285 6.250707 6.685950 8.784651 3.959430 6.980896 7.214179 9.998769 3.449717 9.034026 3.451130 7.746831 7.958666 11.234679 2.185474 10.390261 2.185918 8.193083 11.428742 1.094729 6.166929 8.332372 8.192991 6.285307 6.195405 7.276558 10.084773 4.339693 8.302726 4.337077 8.198634 8.557647 12.153154 2.520473 10.727738 2.520660 12.464712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18Cl2N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.161072"
                                 y3="1.103396"
                                 z3="2.630658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.118528"
                                 y3="5.015841"
                                 z3="-1.149262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.79639"
                                 y3="-1.813143"
                                 z3="-0.47917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.453988"
                                 y3="-1.352287"
                                 z3="-0.606136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.22932"
                                 y3="-0.913596"
                                 z3="0.094285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.334195"
                                 y3="-2.457197"
                                 z3="-1.716529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2016"
                                 y3="-2.421771"
                                 z3="-1.588534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.082491"
                                 y3="0.582928"
                                 z3="-0.160165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.13448"
                                 y3="-1.865679"
                                 z3="-0.055643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.750693"
                                 y3="-1.066068"
                                 z3="-0.14877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.304599"
                                 y3="1.544259"
                                 z3="0.848579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.17461"
                                 y3="1.042931"
                                 z3="-1.5006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.119964"
                                 y3="-2.510865"
                                 z3="-0.86246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.882169"
                                 y3="-1.656889"
                                 z3="-0.78954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.544352"
                                 y3="-1.3079"
                                 z3="1.191778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.982672"
                                 y3="-0.188139"
                                 z3="0.952229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.620638"
                                 y3="2.891299"
                                 z3="0.578711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.487664"
                                 y3="2.376326"
                                 z3="-1.82157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.457178"
                                 y3="-2.604357"
                                 z3="-0.424402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.189253"
                                 y3="-1.370959"
                                 z3="-0.345793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.885335"
                                 y3="-1.404631"
                                 z3="1.612036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.295812"
                                 y3="0.086008"
                                 z3="1.383761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.711859"
                                 y3="3.284827"
                                 z3="-0.76705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.856613"
                                 y3="-2.053815"
                                 z3="0.814189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.413126"
                                 y3="-0.497324"
                                 z3="0.742578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.31606"
                                 y3="-1.076792"
                                 z3="1.189297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.70453"
                                 y3="-3.496702"
                                 z3="-1.774307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.685517"
                                 y3="-1.925605"
                                 z3="-2.628647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.68396"
                                 y3="-2.202179"
                                 z3="-2.560474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.597465"
                                 y3="-3.39313"
                                 z3="-1.224353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.021709"
                                 y3="0.331781"
                                 z3="-2.309112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.851058"
                                 y3="-2.930561"
                                 z3="-1.836776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.746665"
                                 y3="-2.339556"
                                 z3="-1.633791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.820548"
                                 y3="-0.810849"
                                 z3="1.843344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.147453"
                                 y3="0.281422"
                                 z3="1.477919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.784776"
                                 y3="3.603656"
                                 z3="1.390288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.552963"
                                 y3="2.706081"
                                 z3="-2.861844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.192737"
                                 y3="-3.106071"
                                 z3="-1.063988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.038864"
                                 y3="-1.838622"
                                 z3="-0.856973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.170656"
                                 y3="-0.969117"
                                 z3="2.576636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.443345"
                                 y3="0.763739"
                                 z3="2.232573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.896871"
                                 y3="-2.124696"
                                 z3="1.147787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.430137"
                                 y3="-0.278144"
                                 z3="1.083284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.14409999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2/c22-16-11-12-19(20(23)15-16)21-24(17-7-3-1-4-8-17)13-14-25(21)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,19,21,20,22,13,15,14,16,18,12,6,7,17,23,9,10,8,11,5,2,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(17,18)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s5;s3;s4;s1s8;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s2s17s18;s19s21;s20s22;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1965194 0.1584866 0.1122168</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= 18915 NPrTT= 94972 LenC2= 16227 LenP2D= 50160.</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= 302 RedAO= T EigKep= 5.13D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 285 286 286 286 287 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.84187904060</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.92756173999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085682699390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.17060732668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243045586690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.14932794279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021279383893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.21835723278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069029289991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22527843741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006921204633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22566845577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000390018356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22576038388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091928110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22576212649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001742614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22601559584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253469341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602453462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008938788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602322859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001306035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602477907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001550481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602479308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602479415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602479439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1839.22602479435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-1839.22602479</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">1.831879722918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.072303178812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.025139558655e+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=      296368 IEndB=      296368 NGot=   402653184 MDV=   402464963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402464963 LenY=   402373318</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652448 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= 760000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 5.56D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.13D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 7.39D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 6.80D-04 2.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.41D-07 2.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.87D-11 2.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 4.77D-15 5.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 633 with 132 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 261.00 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">310.644 -1.649 246.353 1.058 25.323 225.999</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">508.168 6.800 430.705 4.248 89.204 493.779</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">PT9314.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T07:23:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-100.72354 -100.71527 -14.03094 -14.03062 -9.99768 -9.98896 -9.98569 -9.95363 -9.95228 -9.94849 -9.94796 -9.94441 -9.94114 -9.93635 -9.93569 -9.90193 -9.90168 -9.90059 -9.90045 -9.89918 -9.89874 -9.89618 -9.89592 -9.89266 -9.89238 -9.20252 -9.19425 -7.02802 -7.02013 -7.01472 -7.01435 -7.00625 -7.00585 -0.92094 -0.84802 -0.83762 -0.80338 -0.77229 -0.76667 -0.75618 -0.72931 -0.70251 -0.69459 -0.67371 -0.67203 -0.66524 -0.65611 -0.60346 -0.59391 -0.58047 -0.55801 -0.54462 -0.54199 -0.52698 -0.52005 -0.49862 -0.48490 -0.46446 -0.46165 -0.44957 -0.43499 -0.43434 -0.43071 -0.41624 -0.41201 -0.40598 -0.39997 -0.39119 -0.38563 -0.38387 -0.38206 -0.37481 -0.36930 -0.36783 -0.36623 -0.35514 -0.34752 -0.34192 -0.32767 -0.32430 -0.32106 -0.31403 -0.30887 -0.29925 -0.29393 -0.29233 -0.28775 -0.27978 -0.25926 -0.25347 -0.24573 -0.23414 -0.22064 -0.21998 -0.17423 -0.16914</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.07077 -0.06413 -0.05054 -0.03282 -0.03124 -0.02187 -0.01513 -0.00916 0.05194 0.05630 0.06278 0.07839 0.09160 0.09590 0.10116 0.10565 0.11021 0.11575 0.11726 0.12564 0.12828 0.13440 0.13768 0.14023 0.14264 0.14433 0.14566 0.15139 0.15823 0.16856 0.17397 0.18051 0.19181 0.19690 0.19883 0.20595 0.20992 0.22108 0.22409 0.22982 0.23479 0.24369 0.24862 0.25267 0.25288 0.25954 0.26762 0.27173 0.27712 0.28574 0.28662 0.29192 0.30060 0.30359 0.30824 0.31057 0.32007 0.32355 0.33344 0.33768 0.33870 0.34965 0.35681 0.35871 0.36028 0.36333 0.36582 0.36827 0.37103 0.37829 0.38356 0.38918 0.39246 0.39368 0.39691 0.39889 0.40373 0.40723 0.41036 0.41659 0.41913 0.42408 0.42783 0.43160 0.44118 0.44256 0.44845 0.45420 0.46065 0.46760 0.47211 0.48547 0.49772 0.50087 0.50917 0.51198 0.51246 0.53046 0.55105 0.55329 0.56240 0.58020 0.58291 0.59199 0.59799 0.60988 0.61716 0.62721 0.62984 0.63835 0.63954 0.64951 0.66158 0.66745 0.67302 0.68315 0.69917 0.70099 0.70915 0.72319 0.73008 0.73441 0.74865 0.77505 0.78297 0.78896 0.81938 0.86600 0.87625 0.87768 0.88936 0.90514 0.91892 0.92144 0.92315 0.93916 0.95091 0.97683 0.97816 0.98481 0.99551 0.99750 1.00287 1.00723 1.01080 1.02135 1.04710 1.05673 1.07415 1.09948 1.11565 1.12744 1.14997 1.15087 1.15724 1.17388 1.18323 1.21026 1.22278 1.24303 1.26169 1.30397 1.32053 1.33056 1.34760 1.36243 1.39206 1.41380 1.44294 1.51195 1.51447 1.59403 1.65657 5.86300 5.89028 5.89812 5.90194 5.90856 5.93959 8.77738 8.87385 22.25654 22.30844 22.31554 22.49816 22.51006 22.55616 22.55932 22.56539 22.56617 22.57090 22.61380 22.62493 22.64431 22.64697 22.65168 22.68945 22.69678 22.70052 22.76758 22.78633 22.78773 31.57000 31.58329 217.67359 217.78631</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.060483 -0.036781 -0.251379 -0.259251 -0.278251 -0.442749 -0.408792 0.801024 0.421968 0.421955 -0.413935 -0.320720 -0.378677 -0.373763 -0.339530 -0.340331 -0.214461 -0.238128 -0.233119 -0.232918 -0.233730 -0.239276 -0.115152 -0.266669 -0.266585 0.296721 0.245748 0.218421 0.226872 0.239472 0.242531 0.234471 0.236924 0.237956 0.240344 0.282945 0.257168 0.220001 0.219946 0.223921 0.222787 0.226739 0.226767</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl 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="25">-0.060483 -0.036781 -0.251379 -0.259251 0.018469 0.021421 0.057551 0.801024 0.421968 0.421955 -0.413935 -0.078188 -0.144206 -0.136839 -0.101574 -0.099986 0.068484 0.019039 -0.013118 -0.012971 -0.009809 -0.016490 -0.115152 -0.039930 -0.039818</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">-9.47693195e-02 -7.14497858e-01 -1.00093367e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.10644263e+02 -1.64924958e+00 2.46353096e+02 1.05752390e+00 2.53232626e+01 2.25998726e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3669 -1.8555 -0.0009 -0.0006 0.0015 1.9002 22.4931 25.5221 42.3555</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">22.4359 25.5133 42.3498 48.9082 67.9075 81.9196 87.2120 105.9967 140.7665 141.3519 163.3344 166.5492 181.6533 198.2375 209.9908 250.7892 271.2114 276.6806 342.5225 363.4004 386.5079 404.6380 410.6394 411.5890 416.6675 446.7252 485.3234 502.7039 514.6985 526.8670 580.5711 613.4797 614.8045 643.2609 652.8414 655.6649 689.8318 692.1470 711.4697 715.4996 753.3681 754.5820 788.2046 806.4393 811.4597 816.0269 824.0276 863.7535 868.1440 872.9256 874.3235 908.4039 953.0349 955.6339 957.2442 967.6441 975.2075 977.5964 978.3695 982.0478 987.5407 1012.0969 1031.8272 1035.2453 1036.8738 1084.8512 1088.7623 1091.0096 1101.0391 1134.8151 1169.7591 1171.8050 1173.5251 1180.5653 1191.7025 1198.3590 1201.9064 1202.8172 1231.0081 1249.9741 1302.5273 1322.7800 1328.9758 1332.0518 1334.5209 1350.1466 1362.2672 1376.0751 1379.8621 1384.4485 1389.9314 1393.9701 1448.6629 1449.2163 1452.3555 1491.7388 1501.6411 1503.6189 1511.2932 1567.5689 1580.6693 1581.9838 1589.3237 1618.8086 1624.1902 2920.4554 2945.8541 2959.5739 3005.6033 3030.0092 3123.8519 3124.6488 3131.6342 3132.4987 3151.4120 3153.2432 3154.3460 3161.1440 3164.4907 3171.2941 3175.3869 3177.3007 3183.8079</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">8.1961 6.3931 4.2588 3.8426 4.8890 5.7161 6.1555 3.3725 5.3665 6.4083 6.0454 9.8874 2.3232 5.4137 5.6253 5.9678 6.1447 6.4600 5.4092 7.6713 8.8757 4.3335 3.1936 2.9786 5.0090 3.4096 4.5139 3.0659 3.4322 4.8941 3.7631 6.4133 6.4292 7.1191 7.0846 4.7903 1.8288 1.8322 5.1941 4.7430 1.8737 1.8553 2.2982 3.1060 1.4733 1.3239 1.6534 1.4176 1.4936 2.1373 2.6393 1.5366 1.3845 1.3659 1.3649 5.8916 2.3579 1.3227 1.8509 5.7145 3.6270 4.1049 2.0844 2.3242 2.0301 2.4872 1.6916 1.7173 1.5741 1.6646 1.8178 1.1803 1.1563 2.1301 1.8170 1.8142 1.1926 1.1778 1.3609 1.3710 1.3422 1.8071 1.4793 1.7548 1.3668 1.5211 2.2008 3.5293 4.2198 5.2585 3.1825 2.2821 2.4785 2.5652 2.5580 1.6985 1.4446 2.0667 1.2361 7.7501 6.0567 6.1180 7.2094 6.0929 6.1000 1.0711 1.0632 1.0842 1.0975 1.0944 1.0846 1.0847 1.0887 1.0891 1.0923 1.0879 1.0924 1.0948 1.0961 1.0992 1.0968 1.0965 1.0937</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0024 0.0025 0.0045 0.0054 0.0133 0.0226 0.0276 0.0223 0.0627 0.0754 0.0950 0.1616 0.0452 0.1253 0.1461 0.2211 0.2663 0.2914 0.3739 0.5969 0.7812 0.4180 0.3173 0.2973 0.5124 0.4009 0.6264 0.4565 0.5357 0.8004 0.7473 1.4221 1.4318 1.7356 1.7790 1.2133 0.5127 0.5172 1.5491 1.4306 0.6266 0.6224 0.8412 1.1901 0.5716 0.5194 0.6615 0.6231 0.6632 0.9596 1.1887 0.7471 0.7409 0.7350 0.7369 3.2502 1.3212 0.7448 1.0439 3.2471 2.0841 2.4774 1.3075 1.4676 1.2859 1.7246 1.1814 1.2043 1.1244 1.2630 1.4655 0.9549 0.9382 1.7492 1.5204 1.5350 1.0151 1.0040 1.2151 1.2621 1.3417 1.8630 1.5393 1.8345 1.4342 1.6337 2.4064 3.9375 4.7338 5.9383 3.6224 2.6127 3.0646 3.1742 3.1790 2.2270 1.9192 2.7530 1.6635 11.2204 8.9160 9.0212 10.7293 9.4072 9.4810 5.3824 5.4362 5.5954 5.8413 5.9200 6.2362 6.2394 6.2905 6.2965 6.3914 6.3729 6.4037 6.4459 6.4669 6.5131 6.5159 6.5218 6.5322</array>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18Cl2N2)]</scalar>
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                        y3="5.515091"
                        z3="0.468463"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.070543"
                        y3="-1.323664"
                        z3="0.546683"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.22287"
                        y3="-1.171448"
                        z3="0.645663"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.068222"
                        y3="-0.644454"
                        z3="-0.110588"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.696819"
                        y3="-1.887531"
                        z3="1.85124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.828062"
                        y3="-2.081681"
                        z3="1.735711"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.029187"
                        y3="0.899706"
                        z3="-0.023209"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.404966"
                        y3="-1.23408"
                        z3="0.117833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.544495"
                        y3="-1.121154"
                        z3="0.173089"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.119488"
                        y3="1.767084"
                        z3="-1.132513"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.048833"
                        y3="1.511238"
                        z3="1.258391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.466991"
                        y3="-1.643191"
                        z3="0.979881"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.585216"
                        y3="-1.791308"
                        z3="0.885611"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.739043"
                        y3="-0.763543"
                        z3="-1.186834"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.891597"
                        y3="-0.409491"
                        z3="-1.014272"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.241977"
                        y3="3.166401"
                        z3="-1.013628"/>
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                        id="a18"
                        x3="-0.170014"
                        y3="2.902272"
                        z3="1.429584"/>
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                        id="a19"
                        x3="-4.806369"
                        y3="-1.595619"
                        z3="0.541041"/>
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                        id="a20"
                        x3="4.917148"
                        y3="-1.74127"
                        z3="0.426711"/>
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                        id="a21"
                        x3="-4.082514"
                        y3="-0.716692"
                        z3="-1.607667"/>
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                        id="a22"
                        x3="4.227936"
                        y3="-0.370568"
                        z3="-1.45969"/>
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                        id="a23"
                        x3="-0.270033"
                        y3="3.712966"
                        z3="0.280489"/>
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                        id="a24"
                        x3="-5.131082"
                        y3="-1.132704"
                        z3="-0.753959"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.255689"
                        y3="-1.031323"
                        z3="-0.747714"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.125472"
                        y3="-0.936415"
                        z3="-1.18049"/>
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                        id="a27"
                        x3="-1.209039"
                        y3="-2.852399"
                        z3="2.017729"/>
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                        id="a28"
                        x3="-0.965298"
                        y3="-1.215873"
                        z3="2.696682"/>
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                        id="a29"
                        x3="1.341542"
                        y3="-1.827316"
                        z3="2.682915"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.081805"
                        y3="-3.132721"
                        z3="1.483116"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.04999"
                        y3="0.871888"
                        z3="2.141246"/>
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                        id="a32"
                        x3="-3.254538"
                        y3="-1.987825"
                        z3="1.99666"/>
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                        id="a33"
                        x3="3.359687"
                        y3="-2.352266"
                        z3="1.797542"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.956077"
                        y3="-0.446669"
                        z3="-1.88113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.127786"
                        y3="0.112364"
                        z3="-1.596242"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.308784"
                        y3="3.802099"
                        z3="-1.899335"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.182952"
                        y3="3.349189"
                        z3="2.427216"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.601691"
                        y3="-1.916739"
                        z3="1.223815"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.695399"
                        y3="-2.264852"
                        z3="0.994197"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.308949"
                        y3="-0.353135"
                        z3="-2.61667"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.464659"
                        y3="0.183351"
                        z3="-2.375497"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.172727"
                        y3="-1.093094"
                        z3="-1.088409"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.291595"
                        y3="-0.995136"
                        z3="-1.099879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.14409999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18Cl2N2/c22-16-11-12-19(20(23)15-16)21-24(17-7-3-1-4-8-17)13-14-25(21)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,19,21,20,22,13,15,14,16,18,12,6,7,17,23,9,10,8,11,5,2,1,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(17,18)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ClClNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s5;s3;s4;s1s8;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15;s16;s2s17s18;s19s21;s20s22;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
