<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278392</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.53259"
                        y3="3.05378"
                        z3="0.79774"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.5129"
                        y3="0.85094"
                        z3="-0.25565"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.3616"
                        y3="-1.20483"
                        z3="0.77722"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.60572"
                        y3="-1.99204"
                        z3="-1.07306"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.31751"
                        y3="0.80863"
                        z3="1.26761"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.53904"
                        y3="1.0033"
                        z3="-0.50625"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.02557"
                        y3="-1.7197"
                        z3="1.13584"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6028"
                        y3="-0.64807"
                        z3="0.20618"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67883"
                        y3="-2.26796"
                        z3="0.62346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.93496"
                        y3="-0.10078"
                        z3="0.74932"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.99668"
                        y3="0.99639"
                        z3="-0.08114"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.82424"
                        y3="2.18442"
                        z3="-0.19392"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.25261"
                        y3="-3.51513"
                        z3="1.40494"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.46218"
                        y3="-1.10887"
                        z3="-0.03121"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.71031"
                        y3="-0.2551"
                        z3="-0.59534"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.06347"
                        y3="2.95546"
                        z3="-1.4929"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.45735"
                        y3="-0.06343"
                        z3="0.20605"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5686"
                        y3="0.01293"
                        z3="-0.69929"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.67389"
                        y3="-0.9047"
                        z3="-1.76596"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.68214"
                        y3="-1.86911"
                        z3="-1.90241"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.2474"
                        y3="1.73774"
                        z3="1.43388"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.37001"
                        y3="1.82232"
                        z3="0.52011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.92244"
                        y3="-1.32461"
                        z3="2.16474"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.74013"
                        y3="-2.56394"
                        z3="1.22034"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.87938"
                        y3="0.17979"
                        z3="0.06719"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.76556"
                        y3="-1.06109"
                        z3="-0.81104"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.76264"
                        y3="-2.52716"
                        z3="-0.46956"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.78792"
                        y3="0.35862"
                        z3="1.74933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.64667"
                        y3="-0.94427"
                        z3="0.89206"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.2897"
                        y3="1.20105"
                        z3="0.97089"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.33068"
                        y3="1.87428"
                        z3="-0.68004"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1420"
                        y3="2.79426"
                        z3="0.67883"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.73067"
                        y3="2.00696"
                        z3="-0.07572"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.13704"
                        y3="-3.32275"
                        z3="2.47632"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.71011"
                        y3="-3.8958"
                        z3="1.03312"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.98142"
                        y3="-4.32479"
                        z3="1.28748"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.28381"
                        y3="-0.57886"
                        z3="1.58044"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.51046"
                        y3="-1.13041"
                        z3="0.03239"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.37023"
                        y3="-0.50627"
                        z3="-1.60988"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.79355"
                        y3="-0.10417"
                        z3="-0.6304"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.10908"
                        y3="3.26443"
                        z3="-1.60166"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.82406"
                        y3="2.33126"
                        z3="-2.36534"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.43901"
                        y3="3.85299"
                        z3="-1.53894"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.51685"
                        y3="-0.84239"
                        z3="-2.45071"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.71694"
                        y3="-2.61107"
                        z3="-2.71345"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.15587"
                        y3="2.43901"
                        z3="2.27015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <formula concise="C16H24ClN5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.6576999999998</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/C16H24ClN5/c1-4-22(5-2)10-6-7-12(3)20-16-15-13(8-9-18-16)21-14(17)11-19-15/h8-9,11-12,20H,4-7,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,11,12,8,7,19,20,10,21,9,18,22,17,14,1,4,5,3,6,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,21.2/rA:46ClNNN2N2N2CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s2;s2;s9;s3s4;s11;s12;s5s14;s6s17;s18;s4s19;s5;s1s6s21;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23393.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=000278392.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278392</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 19 19 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">22 10 11 12 9 14 37 14 20 17 21 18 22 8 9 23 24 10 25 26 13 27 28 29 15 30 31 16 32 33 34 35 36 17 38 39 40 41 42 43 18 19 20 44 45 22 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.7162 1.4999 1.5011 1.5021 1.4955 1.369 1.0213 1.3733 1.3644 1.3809 1.325 1.3999 1.3239 1.5316 1.5417 1.107 1.1093 1.5392 1.1082 1.1099 1.5323 1.1265 1.1103 1.1128 1.5297 1.1111 1.114 1.5294 1.1111 1.1142 1.0946 1.1 1.0957 1.4627 1.0955 1.0991 1.0943 1.0957 1.0991 1.0944 1.4354 1.411 1.3901 1.0878 1.0998 1.45 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">10 10 11 9 9 14 14 17 18 8 8 8 9 9 23 7 7 7 10 10 25 3 3 3 7 7 13 2 2 2 8 8 28 2 2 2 15 15 30 2 2 2 16 16 32 9 9 9 34 34 35 3 3 4 11 11 11 38 38 39 12 12 12 41 41 42 5 5 14 6 6 17 18 18 20 4 4 19 5 5 22 1 1 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 12 12 14 37 37 20 21 22 9 23 24 23 24 24 10 25 26 25 26 26 7 13 27 13 27 27 8 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 4 17 17 38 39 40 39 40 40 41 42 43 42 43 43 14 18 18 17 19 19 20 44 44 19 45 45 22 46 46 6 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">111.3747 111.0451 111.2474 123.2606 117.6197 118.8627 119.0543 117.919 117.1318 112.1049 110.4609 109.6309 110.7602 108.5042 105.1208 111.1477 110.6582 110.5614 110.0977 109.1967 104.9983 108.709 109.4309 108.3677 111.2808 109.836 109.1644 108.8242 113.0769 108.6908 110.5075 109.2243 106.4274 110.0472 112.8678 108.0733 110.2401 108.9141 106.5484 109.9342 112.856 108.2382 110.2237 108.9008 106.5461 112.6749 110.6548 111.2088 107.4126 107.7597 106.8697 119.1401 120.0847 120.7686 112.0839 110.6651 111.0849 106.8505 108.0083 107.9535 112.0694 110.7189 111.097 106.8101 108.0047 107.943 120.4737 121.9827 117.5435 119.1643 120.8368 119.9988 118.1752 119.764 122.0608 124.4517 114.3579 121.1902 120.3438 119.0887 120.5675 118.8707 117.6713 123.458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 14 37 37 37 9 9 37 37 20 20 14 14 21 21 17 17 22 22 18 18 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 3 7 7 7 27 27 27 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 4 4 5 5 14 14 6 6 17 17 18 18 44 44 5 5 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 14 14 14 14 14 14 20 20 17 17 21 21 18 18 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">8 28 29 8 28 29 15 30 31 15 30 31 16 32 33 16 32 33 7 13 27 7 13 27 4 17 4 17 3 17 19 45 14 18 22 46 17 19 1 21 10 25 26 10 25 26 10 25 26 3 13 27 3 13 27 3 13 27 2 28 29 2 28 29 2 28 29 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 5 18 5 18 6 19 6 19 20 44 20 44 4 45 4 45 1 6 1 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-157.3425 79.4574 -38.4893 78.0765 -45.1235 -163.0702 74.1398 -49.4733 -167.041 -161.393 74.9939 -42.5739 -160.4495 76.0516 -41.6131 74.8976 -48.6012 -166.266 151.7567 -86.5215 32.4203 -34.1418 87.58 -153.4781 -2.7139 178.2103 -176.746 4.1782 -178.0077 1.0616 -0.5738 179.5939 179.8827 -0.1734 -0.0203 179.9536 -0.1164 179.7724 179.9613 -0.0751 179.1132 56.4569 -59.4442 55.0657 -67.5906 176.5083 -60.3185 177.0252 61.1241 -70.4613 168.9523 47.9529 53.4191 -67.1673 171.8334 168.3195 47.7331 -73.2663 175.0274 -60.2473 56.509 -61.9935 62.7319 179.4881 52.7901 177.5155 -65.7282 -60.591 59.68 178.2965 59.5695 179.8405 -61.5429 -179.0383 -58.7673 59.8492 -68.4308 50.7369 170.6381 56.6999 175.8676 -64.2312 173.2667 -67.5656 52.3356 -68.4948 50.6487 170.5802 56.5296 175.6731 -64.3953 173.0766 -67.78 52.1516 -1.9277 178.126 179.0118 -0.9345 0.2494 -179.6404 -179.8053 0.305 -179.7199 0.2059 0.168 -179.9063 -0.0521 179.7693 -179.9761 -0.1547 -179.8833 0.1527 0.1432 -179.8209</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">255</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17020 NPrTT= 84788 LenC2= 13951 LenP2D= 42689.</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= 276 RedAO= T EigKep= 1.01D-03 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 255</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="132">0.00127 0.00244 0.00263 0.00339 0.00349 0.00370 0.00372 0.00427 0.00491 0.00550 0.01077 0.01469 0.01585 0.01713 0.01756 0.01804 0.01812 0.01849 0.01915 0.01994 0.02073 0.02107 0.02150 0.02204 0.02353 0.03388 0.03506 0.03861 0.03933 0.04291 0.04616 0.04747 0.04815 0.04825 0.05358 0.05406 0.05415 0.05443 0.05497 0.05544 0.05567 0.05641 0.05643 0.05957 0.08290 0.08557 0.09332 0.09411 0.09434 0.12108 0.12385 0.12879 0.12902 0.13013 0.14002 0.15591 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16034 0.16039 0.16064 0.16364 0.16964 0.17505 0.18496 0.19398 0.19843 0.21674 0.22015 0.22044 0.22451 0.22560 0.24070 0.24341 0.24473 0.24786 0.25003 0.25020 0.25363 0.25442 0.26524 0.28424 0.28837 0.29328 0.29409 0.29610 0.29961 0.31411 0.32166 0.32208 0.32294 0.32429 0.32466 0.32529 0.32614 0.32669 0.32772 0.32909 0.32955 0.33383 0.33589 0.33709 0.33731 0.33791 0.33837 0.34177 0.34214 0.34220 0.34280 0.34312 0.34495 0.34720 0.35084 0.35686 0.36152 0.36677 0.39062 0.42818 0.44164 0.45021 0.46393 0.47780 0.49196 0.50995 0.51416 0.57526 0.60099</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.70200334D-07.</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">0.00147836 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000122 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="245">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</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">0.000138 0.000025 0.009116 0.001478</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">-3.663384e-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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 19 19 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">22 10 11 12 9 14 37 14 20 17 21 18 22 8 9 23 24 10 25 26 13 27 28 29 15 30 31 16 32 33 34 35 36 17 38 39 40 41 42 43 18 19 20 44 45 22 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8284 1.4864 1.4886 1.4891 1.4794 1.366 1.0255 1.3635 1.3748 1.3762 1.3484 1.3939 1.3227 1.5449 1.5468 1.1123 1.1081 1.5439 1.1075 1.1067 1.5476 1.1058 1.1219 1.1063 1.5409 1.1206 1.1052 1.5407 1.1207 1.1056 1.106 1.1034 1.1055 1.4601 1.1053 1.1038 1.1062 1.1051 1.1037 1.1062 1.444 1.4226 1.4034 1.0917 1.0959 1.4356 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">10 10 11 9 9 14 14 17 18 8 8 8 9 9 23 7 7 7 10 10 25 3 3 3 7 7 13 2 2 2 8 8 28 2 2 2 15 15 30 2 2 2 16 16 32 9 9 9 34 34 35 3 3 4 11 11 11 38 38 39 12 12 12 41 41 42 5 5 14 6 6 17 18 18 20 4 4 19 5 5 22 1 1 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">11 12 12 14 37 37 20 21 22 9 23 24 23 24 24 10 25 26 25 26 26 7 13 27 13 27 27 8 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 4 17 17 38 39 40 39 40 40 41 42 43 42 43 43 14 18 18 17 19 19 20 44 44 19 45 45 22 46 46 6 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">112.7883 112.3716 112.616 124.2632 119.8976 115.7062 118.0187 117.7176 116.9571 114.0026 110.0616 109.5274 109.2283 107.7003 105.9884 112.2099 109.678 110.1034 110.0712 108.3643 106.2312 109.4758 110.6328 106.2016 112.2767 109.7724 108.2916 112.8793 111.4553 108.2348 109.4847 108.3111 106.1993 112.9031 111.3961 107.7556 109.8286 108.3402 106.3344 113.0461 111.2225 107.7808 109.8211 108.3788 106.3049 111.0452 110.2728 110.3653 108.6976 108.2342 108.1437 120.1375 118.309 121.5526 111.9992 109.9804 110.5231 107.859 107.5797 108.792 112.0162 110.0401 110.4664 107.8767 107.5568 108.7762 119.5601 122.0651 118.3746 119.1025 121.8317 119.0658 117.5634 120.2776 122.1588 125.4201 114.5851 119.9943 119.5713 118.7534 121.6752 118.274 117.1396 124.5863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 14 37 37 37 9 9 37 37 20 20 14 14 21 21 17 17 22 22 18 18 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 3 3 3 7 7 7 27 27 27 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 4 4 5 5 14 14 6 6 17 17 18 18 44 44 5 5 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 14 14 14 14 14 14 20 20 17 17 21 21 18 18 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">8 28 29 8 28 29 15 30 31 15 30 31 16 32 33 16 32 33 7 13 27 7 13 27 4 17 4 17 3 17 19 45 14 18 22 46 17 19 1 21 10 25 26 10 25 26 10 25 26 3 13 27 3 13 27 3 13 27 2 28 29 2 28 29 2 28 29 34 35 36 34 35 36 34 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 5 18 5 18 6 19 6 19 20 44 20 44 4 45 4 45 1 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-151.6663 84.634 -31.7944 79.7264 -43.9733 -160.4017 76.0667 -48.0604 -164.3324 -155.4531 80.4198 -35.8522 -155.2828 80.6264 -35.5296 76.0198 -48.071 -164.2271 150.261 -85.4892 31.8099 -34.1159 90.1338 -152.567 -2.0537 178.2932 -177.8428 2.5042 -178.8224 0.8192 -0.6954 179.5641 -179.8216 0.0167 -0.0469 179.9204 -0.0358 179.9663 -179.9642 0.0053 -179.7087 57.6285 -58.923 57.1704 -65.4924 177.9561 -58.9747 178.3624 61.8109 -65.2972 171.4194 50.9101 58.2758 -65.0077 174.4831 172.9543 49.6709 -70.8384 -178.903 -54.1224 61.269 -56.4629 68.3177 -176.2909 59.3127 -175.9067 -60.5152 -63.8666 56.6833 176.1037 58.7654 179.3154 -61.2643 -179.873 -59.3231 60.0972 -61.7248 58.198 178.337 63.2585 -176.8188 -56.6798 179.012 -61.0652 59.0738 -61.8419 58.1547 178.2762 63.013 -176.9904 -56.8689 178.7488 -61.2546 58.867 -0.9365 179.2193 179.4156 -0.4287 0.0262 -179.9758 179.8663 -0.1357 -179.729 0.0713 0.2731 -179.9267 0.1413 179.8688 -179.655 0.0726 -179.9919 0.0382 0.0418</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.532588"
                                 y3="3.053783"
                                 z3="0.797744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.512901"
                                 y3="0.850943"
                                 z3="-0.255646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.361597"
                                 y3="-1.204828"
                                 z3="0.777219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.605718"
                                 y3="-1.992043"
                                 z3="-1.073058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.317507"
                                 y3="0.808631"
                                 z3="1.267612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.539036"
                                 y3="1.003301"
                                 z3="-0.506248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.025568"
                                 y3="-1.719699"
                                 z3="1.135841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.602804"
                                 y3="-0.648073"
                                 z3="0.206175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.678832"
                                 y3="-2.267957"
                                 z3="0.623455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.934961"
                                 y3="-0.100776"
                                 z3="0.749322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.996683"
                                 y3="0.996393"
                                 z3="-0.081137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.824238"
                                 y3="2.184416"
                                 z3="-0.193917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.252609"
                                 y3="-3.515128"
                                 z3="1.404935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.462184"
                                 y3="-1.108868"
                                 z3="-0.031209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.710312"
                                 y3="-0.255095"
                                 z3="-0.595341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.063468"
                                 y3="2.955464"
                                 z3="-1.492896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.457348"
                                 y3="-0.06343"
                                 z3="0.206054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.568603"
                                 y3="0.012929"
                                 z3="-0.699292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.673889"
                                 y3="-0.9047"
                                 z3="-1.765961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.682144"
                                 y3="-1.869109"
                                 z3="-1.902408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.247397"
                                 y3="1.737739"
                                 z3="1.433882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.370006"
                                 y3="1.822316"
                                 z3="0.520112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.922438"
                                 y3="-1.32461"
                                 z3="2.164737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.740131"
                                 y3="-2.56394"
                                 z3="1.220335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.879381"
                                 y3="0.179792"
                                 z3="0.067189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.765564"
                                 y3="-1.061088"
                                 z3="-0.811036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.762637"
                                 y3="-2.527162"
                                 z3="-0.469562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.787916"
                                 y3="0.358623"
                                 z3="1.749332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.646665"
                                 y3="-0.944266"
                                 z3="0.892064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.289695"
                                 y3="1.201051"
                                 z3="0.970889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.330682"
                                 y3="1.874279"
                                 z3="-0.680041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.1420"
                                 y3="2.794263"
                                 z3="0.678831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.730665"
                                 y3="2.006961"
                                 z3="-0.075716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.137036"
                                 y3="-3.322745"
                                 z3="2.47632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.710107"
                                 y3="-3.895795"
                                 z3="1.033123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.981421"
                                 y3="-4.324789"
                                 z3="1.287477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.283813"
                                 y3="-0.578864"
                                 z3="1.580442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.510455"
                                 y3="-1.130407"
                                 z3="0.032394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.370229"
                                 y3="-0.50627"
                                 z3="-1.609879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.793554"
                                 y3="-0.104166"
                                 z3="-0.630402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.109084"
                                 y3="3.264425"
                                 z3="-1.60166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.824055"
                                 y3="2.331261"
                                 z3="-2.365341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.43901"
                                 y3="3.852985"
                                 z3="-1.538938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.516847"
                                 y3="-0.842388"
                                 z3="-2.450706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.71694"
                                 y3="-2.611069"
                                 z3="-2.713445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.155873"
                                 y3="2.439009"
                                 z3="2.270154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C16H24ClN5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.6576999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24ClN5/c1-4-22(5-2)10-6-7-12(3)20-16-15-13(8-9-18-16)21-14(17)11-19-15/h8-9,11-12,20H,4-7,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,11,12,8,7,19,20,10,21,9,18,22,17,14,1,4,5,3,6,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,21.2/rA:46ClNNN2N2N2CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s2;s2;s9;s3s4;s11;s12;s5s14;s6s17;s18;s4s19;s5;s1s6s21;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 10.337987 0.000000 6.698906 5.390152 0.000000 6.661874 6.796192 2.364544 0.000000 3.949459 6.998327 2.849577 3.718757 0.000000 2.625265 9.056687 4.896337 4.230569 2.849503 0.000000 8.945734 3.838133 2.468250 4.259066 5.027138 7.294190 0.000000 8.957583 2.471598 3.069811 4.599386 5.240047 7.364812 1.531621 0.000000 8.181261 5.020004 1.495453 2.858925 4.342624 6.261270 1.541695 2.549473 0.000000 9.979382 1.499915 4.436228 6.131646 6.339480 8.637365 2.533000 1.539216 3.913425 0.000000 11.744334 1.501072 6.783058 8.228679 8.424971 10.544294 4.962655 3.782226 6.279488 2.478737 0.000000 9.449306 1.502071 5.472778 6.906527 6.461415 8.452037 4.499509 3.110461 5.512286 2.474684 2.478636 0.000000 8.774268 6.322198 2.471591 3.451611 5.031823 6.857746 2.537590 3.896209 1.532257 5.064321 7.453631 6.913585 0.000000 5.880733 6.292287 1.368962 1.373335 2.468869 3.762172 3.728208 4.097903 2.521115 5.545688 7.750440 6.230445 3.285287 0.000000 12.758447 2.483411 7.266210 8.508910 9.279204 11.319864 5.204698 4.203389 6.474243 3.087800 1.529671 3.800234 7.505388 8.236314 0.000000 9.866154 2.482295 6.484031 7.536163 7.276410 8.876232 5.737634 4.243331 6.574103 3.792711 3.093274 1.529409 8.049139 7.013427 4.256651 0.000000 4.418621 7.045113 2.453812 2.465958 1.380924 2.445141 4.868703 5.093814 3.856136 6.415462 8.525042 6.683645 4.549220 1.462732 9.204616 7.383847 0.000000 3.917288 8.136940 3.734689 2.830641 2.463147 1.399944 6.137138 6.272405 4.999280 7.642963 9.635560 7.721713 5.610403 2.478258 10.282934 8.218079 1.435399 0.000000 5.069214 8.508047 4.186779 2.437162 3.738695 2.444550 6.447363 6.584228 5.149171 8.054039 9.998637 8.260500 5.682104 2.818278 10.470147 8.651134 2.465066 1.410996 0.000000 6.296882 7.866332 3.606468 1.364415 4.165607 3.694327 5.604983 5.819598 4.223177 7.344709 9.319344 7.853853 4.718122 2.359588 9.619340 8.303462 2.785071 2.403199 1.390058 0.000000 2.712700 7.991441 4.173458 4.784468 1.324984 2.443734 6.312437 6.436165 5.667245 7.445470 9.396696 7.270301 6.312170 3.665603 10.355921 7.968540 2.318609 2.761987 4.171735 4.945674 0.000000 1.716155 8.969471 5.029617 4.972807 2.408125 1.323923 7.336781 7.404151 6.498598 8.527796 10.416904 8.233261 7.116164 4.165480 11.328430 8.744124 2.704243 2.324451 3.625924 4.726955 1.449959 0.000000 8.753080 4.159541 2.675139 4.834942 4.830392 7.369123 1.106959 2.180955 2.193629 2.747984 5.199084 4.636093 2.857271 4.040345 5.628999 6.023398 4.960800 6.335866 6.851685 6.167684 6.053043 7.225150 0.000000 10.008760 4.121002 3.415297 4.947032 6.079159 8.288098 1.109271 2.172079 2.166293 2.777886 4.997493 5.071714 2.669570 4.619854 4.938601 6.290999 5.856202 7.079926 7.267097 6.295664 7.375672 8.383532 1.759675 0.000000 7.983158 2.736804 2.728241 4.261801 4.410252 6.496389 2.184366 1.108160 2.782485 2.183903 4.200121 2.805203 4.253044 3.582790 4.895505 3.861147 4.345763 5.504168 5.947720 5.374460 5.529819 6.477489 2.581625 3.098177 0.000000 9.401046 2.649058 3.510321 4.476990 5.801227 7.596827 2.184420 1.109861 2.805129 2.173570 3.899501 3.469139 4.153045 4.299333 4.032020 4.275766 5.413742 6.425548 6.511750 5.614402 7.002056 7.810399 3.104115 2.526990 1.759654 0.000000 8.507812 5.051914 2.137038 2.501932 4.861335 6.369714 2.196431 2.715476 1.126453 4.175724 6.321515 5.625686 2.179437 2.674610 6.368120 6.480886 4.110321 5.026378 4.898550 3.788482 6.155717 6.800106 3.119423 2.601459 2.977049 2.505533 0.000000 9.748908 2.188131 4.539586 6.525550 6.140908 8.651091 2.793146 2.190722 4.222905 1.110266 2.938710 2.666656 5.255754 5.734754 3.796648 4.163118 6.446950 7.761033 8.344567 7.756267 7.176148 8.378847 2.546732 3.149455 2.550312 3.101011 4.733240 0.000000 10.936658 2.134925 5.016350 6.637156 7.191201 9.493440 2.744244 2.176130 4.191421 1.112822 2.556526 3.412388 5.116649 6.180418 2.635521 4.608259 7.191209 8.422545 8.734889 7.897838 8.354815 9.438892 3.030804 2.523089 3.098675 2.540224 4.409678 1.780415 0.000000 11.967831 2.187227 7.075694 8.758488 8.621251 10.930803 5.171148 4.194903 6.605794 2.699744 1.111080 2.898665 7.673145 8.150555 2.179531 3.755568 8.871000 10.069120 10.545024 9.908361 9.563395 10.687301 5.184320 5.180423 4.616331 4.551047 6.820765 2.752191 2.703358 0.000000 12.013004 2.128769 7.509401 8.836818 8.928613 10.905942 5.894753 4.587452 7.127456 3.418099 1.113968 2.571918 8.386644 8.369523 2.164608 2.640067 9.042641 10.072777 10.439990 9.835556 9.809532 10.767906 6.144776 6.016749 4.821174 4.619914 7.100712 3.829455 3.640278 1.783392 0.000000 9.678799 2.187992 6.023686 7.682064 6.783408 8.942726 5.006395 3.800290 6.133732 2.903289 2.692534 1.111114 7.447349 6.866256 4.185490 2.179117 7.207033 8.311946 8.985959 8.659028 7.502635 8.568787 4.909123 5.564962 3.511269 4.356376 6.407532 2.683969 3.778459 2.690022 2.735550 0.000000 8.374970 2.131928 4.539292 5.982553 5.359530 7.351275 3.981586 2.673016 4.793097 2.563898 3.418794 1.114165 6.231096 5.224017 4.607005 2.164352 5.592977 6.636700 7.235538 6.903566 6.171596 7.128017 4.095391 4.751102 2.020805 3.155129 4.958480 2.676863 3.649301 3.796257 3.652798 1.783550 0.000000 8.696112 6.635624 2.760643 4.172055 4.955202 7.033920 2.816593 4.288058 2.199825 5.271417 7.715634 7.145239 1.094639 3.707622 7.877407 8.401634 4.744267 5.911260 6.194113 5.406856 6.176533 7.114199 2.697645 2.988208 4.594284 4.778176 3.114892 5.235447 5.338893 7.783718 8.679454 7.529176 6.453338 0.000000 8.462172 7.174417 2.725482 2.976977 4.976981 6.405584 3.497122 4.712422 2.178723 6.004945 8.375924 7.683416 1.099988 3.076587 8.424323 8.723964 4.292309 5.142994 5.056236 4.075994 6.191539 6.808438 3.849914 3.703111 4.924316 4.849410 2.510019 6.232595 6.117714 8.659038 9.262904 8.271961 6.921775 1.768857 0.000000 9.854718 6.452967 3.434853 4.207983 6.102075 7.879177 2.810646 4.161290 2.182440 5.182209 7.439149 7.255749 1.095680 4.248798 7.275136 8.380428 5.581558 6.592857 6.533942 5.443109 7.393144 8.186179 3.264379 2.489610 4.752545 4.270675 2.523195 5.479423 5.001830 7.668957 8.421055 7.812849 6.708890 1.769301 1.763519 0.000000 6.431048 5.331419 1.021297 3.284139 2.481716 4.996443 2.613889 3.197805 2.166921 4.326359 6.684827 5.259292 2.990016 2.065643 7.331892 6.390284 2.622760 4.041937 4.774641 4.421195 3.764433 4.856639 2.401058 3.635167 2.746798 3.905177 3.015533 4.181672 4.991693 6.837445 7.408052 5.637261 4.303072 2.916949 3.388704 3.964669 0.000000 12.772161 2.828239 6.912699 8.236304 9.122420 11.266503 4.656079 3.941140 5.970863 2.864838 2.190920 4.272591 6.836037 7.972922 1.095520 5.000860 9.032723 10.170054 10.344365 9.423005 10.266748 11.284541 5.063053 4.204945 4.812970 3.839321 5.936354 3.546450 2.060921 2.522936 3.093222 4.629308 4.913408 7.169351 7.796496 6.507651 6.990188 0.000000 12.654947 2.669390 7.176608 8.130893 9.245846 11.068372 5.280859 4.184693 6.362651 3.414789 2.175910 3.965704 7.454368 8.012616 1.099105 4.161542 9.023294 9.993954 10.053229 9.159059 10.334350 11.194276 5.890692 5.041996 4.842618 3.733575 6.068724 4.324428 3.069565 3.095447 2.556008 4.593116 4.681497 7.967575 8.282844 7.212143 7.379681 1.762462 0.000000 13.769470 3.437348 8.348613 9.597205 10.328079 12.382838 6.244936 5.285791 7.541447 4.097852 2.177537 4.602564 8.523093 9.329370 1.094268 4.900895 10.285053 11.362969 11.551303 10.699218 11.382288 12.368800 6.616063 5.917161 5.961938 5.121427 7.438452 4.682141 3.595355 2.555253 2.461037 4.842399 5.513382 8.867539 9.458119 8.239968 8.387910 1.771669 1.773955 0.000000 10.910852 2.827027 7.453968 8.543913 8.331741 9.969896 6.468653 4.985714 7.428696 4.269691 2.871200 2.190659 8.864948 8.048203 3.995451 1.095719 8.461285 9.310679 9.723642 9.335248 9.020868 9.820119 6.737930 6.895320 4.767704 4.982694 7.329101 4.627993 4.913814 3.502765 2.067411 2.521298 3.092992 9.205541 9.595510 9.109384 7.347107 4.893723 3.976015 4.415555 0.000000 9.903227 2.667707 6.316589 7.059985 7.296268 8.669544 5.648284 4.120750 6.322827 3.953256 3.423415 2.176384 7.819877 6.725101 4.260589 1.099140 7.197405 7.924757 8.188398 7.758095 8.049335 8.702155 6.123981 6.164005 3.785205 3.878698 6.047357 4.563238 4.692169 4.299673 3.054873 3.095552 2.557940 8.306839 8.419288 8.107197 6.396297 4.994900 3.886555 4.969732 1.762187 0.000000 9.305288 3.436908 6.737260 7.735029 7.091001 8.534422 6.340904 4.899406 7.054109 4.595033 4.102072 2.177523 8.550358 7.135470 5.335552 1.094354 7.290428 8.034779 8.560399 8.387073 7.617084 8.327307 6.544058 7.019896 4.301678 5.013131 7.000915 4.810927 5.511970 4.632320 3.607596 2.556088 2.459792 8.860950 9.158289 8.994685 6.575046 6.061110 5.253587 5.953699 1.771859 1.773935 0.000000 5.173423 9.445740 5.274179 3.419692 4.624808 2.681040 7.512402 7.601724 6.203047 9.067702 10.932991 9.155782 6.690083 3.905886 11.394577 9.432014 3.450607 2.167530 1.087813 2.172768 4.833072 3.993491 7.937206 8.312882 6.949560 7.467922 5.885265 9.383594 9.754714 11.517999 11.321856 9.899236 8.141609 7.217090 5.995968 7.505470 5.851340 11.307083 10.924669 12.466132 10.499778 8.924684 9.282969 0.000000 7.235114 8.384325 4.439582 2.075783 5.263336 4.610360 6.172757 6.377869 4.773248 7.908231 9.791325 8.493039 5.157189 3.320453 9.945354 8.857198 3.883468 3.415773 2.173746 1.099771 6.032730 5.730918 6.853865 6.727293 6.053676 6.006617 4.141196 8.429033 8.366636 10.451127 10.301094 9.368576 7.613161 5.965343 4.440121 5.711575 5.337362 9.740473 9.392799 11.004277 9.849068 8.205633 9.003287 2.537110 0.000000 2.862641 8.228713 4.828497 5.763182 2.089517 3.418012 6.740093 6.852185 6.290637 7.683968 9.559236 7.406647 6.915063 4.555468 10.621246 8.157583 3.318229 3.856659 5.266778 6.016193 1.095220 2.217448 6.321802 7.803492 5.942297 7.537097 6.893738 7.267425 8.615410 9.614540 9.950744 7.477798 6.351464 6.639545 6.902301 7.989482 4.222794 10.544487 10.699343 11.609088 9.164157 8.379667 7.746031 5.908158 7.108601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3597901 0.1007063 0.0874429</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  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="276">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="276">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9864 -0.3459 2.2088</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7305</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.3322 -138.3262 -137.0371</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1158 2.4115 1.8102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.1004 2.9057 4.1947 4.1158 2.4115 1.8102</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">159.8021 -50.9773 -30.3486 30.1023 -41.7733 8.0714 -4.2235 -23.7225 -3.6883 -19.7854</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12605.0917 -3090.9653 -1025.9736 578.2454 135.9694 304.2377 14.4927 182.8683 47.1656 -2561.8346 -2197.9196 -669.0388 60.7128 43.6973 123.2811</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.405865"
                                 y3="3.262024"
                                 z3="0.52511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.516401"
                                 y3="0.896668"
                                 z3="-0.18754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.378766"
                                 y3="-1.247488"
                                 z3="0.754281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.638395"
                                 y3="-2.156792"
                                 z3="-1.029482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.200876"
                                 y3="0.836959"
                                 z3="1.07353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.464908"
                                 y3="1.002369"
                                 z3="-0.654713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.004044"
                                 y3="-1.743099"
                                 z3="1.183046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.589891"
                                 y3="-0.683496"
                                 z3="0.223479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.641785"
                                 y3="-2.318285"
                                 z3="0.729209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.95125"
                                 y3="-0.143172"
                                 z3="0.7117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.004009"
                                 y3="0.94013"
                                 z3="-0.155382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.89955"
                                 y3="2.233701"
                                 z3="0.034073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.193718"
                                 y3="-3.519077"
                                 z3="1.596562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.463447"
                                 y3="-1.199318"
                                 z3="-0.074634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.654811"
                                 y3="-0.213238"
                                 z3="-0.943151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.983812"
                                 y3="3.149206"
                                 z3="-1.202237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.411095"
                                 y3="-0.100489"
                                 z3="0.088189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.549127"
                                 y3="-0.038657"
                                 z3="-0.798541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.704318"
                                 y3="-1.042225"
                                 z3="-1.794847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.732011"
                                 y3="-2.052352"
                                 z3="-1.856069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.101122"
                                 y3="1.833694"
                                 z3="1.193256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.226986"
                                 y3="1.882089"
                                 z3="0.3039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.899336"
                                 y3="-1.31622"
                                 z3="2.20479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.712736"
                                 y3="-2.589769"
                                 z3="1.277138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.870594"
                                 y3="0.150225"
                                 z3="0.104521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.72867"
                                 y3="-1.118552"
                                 z3="-0.784653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.709516"
                                 y3="-2.655416"
                                 z3="-0.321783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.848511"
                                 y3="0.235123"
                                 z3="1.762851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.664725"
                                 y3="-0.987561"
                                 z3="0.75591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.390123"
                                 y3="0.947347"
                                 z3="0.896525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.323185"
                                 y3="1.895481"
                                 z3="-0.610203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.354067"
                                 y3="2.748394"
                                 z3="0.919747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.833012"
                                 y3="2.076949"
                                 z3="0.279733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.108741"
                                 y3="-3.230485"
                                 z3="2.660831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.785067"
                                 y3="-3.894921"
                                 z3="1.252746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.925677"
                                 y3="-4.343883"
                                 z3="1.519207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.332352"
                                 y3="-0.513757"
                                 z3="1.469214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.38842"
                                 y3="-1.201568"
                                 z3="-0.526092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.319771"
                                 y3="-0.188043"
                                 z3="-1.994585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.757347"
                                 y3="-0.126251"
                                 z3="-0.918279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.029416"
                                 y3="3.364131"
                                 z3="-1.488062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.489169"
                                 y3="2.667995"
                                 z3="-2.06364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.48711"
                                 y3="4.117001"
                                 z3="-1.00144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.556585"
                                 y3="-1.014003"
                                 z3="-2.476439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.813637"
                                 y3="-2.846548"
                                 z3="-2.606755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.951445"
                                 y3="2.586479"
                                 z3="1.970777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C16H24ClN5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.6576999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24ClN5/c1-4-22(5-2)10-6-7-12(3)20-16-15-13(8-9-18-16)21-14(17)11-19-15/h8-9,11-12,20H,4-7,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,11,12,8,7,19,20,10,21,9,18,22,17,14,1,4,5,3,6,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,21.2/rA:46ClNNN2N2N2CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s2;s2;s9;s3s4;s11;s12;s5s14;s6s17;s18;s4s19;s5;s1s6s21;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 10.225173 0.000000 6.757215 5.426518 0.000000 6.780425 6.921994 2.365440 0.000000 4.056312 6.834887 2.786920 3.701566 0.000000 2.717246 8.994072 4.872748 4.255576 2.853073 0.000000 8.966097 3.893433 2.471286 4.281796 4.934576 7.263765 0.000000 8.921336 2.525331 3.068023 4.649615 5.097629 7.306405 1.544909 0.000000 8.231378 5.117520 1.479445 2.884145 4.260849 6.246622 1.546789 2.592956 0.000000 9.959207 1.486370 4.468822 6.191164 6.240211 8.602968 2.563893 1.543894 3.960301 0.000000 11.663597 1.488590 6.808303 8.292244 8.297048 10.481003 4.999083 3.799460 6.336657 2.477740 0.000000 9.374931 1.489052 5.562497 7.146777 6.344018 8.482615 4.552804 3.203298 5.640641 2.472120 2.477491 0.000000 8.859271 6.431751 2.489436 3.479736 4.998269 6.871281 2.569508 3.958222 1.547568 5.128232 7.530825 7.019190 0.000000 5.983806 6.337546 1.365998 1.363487 2.451225 3.767318 3.728397 4.096888 2.515999 5.572496 7.768311 6.368608 3.304599 0.000000 12.636976 2.525002 7.309046 8.518340 9.142927 11.189684 5.337680 4.255084 6.586691 3.170596 1.540903 3.812340 7.689241 8.223915 0.000000 9.547906 2.527288 6.495458 7.732572 6.983980 8.734389 5.791693 4.320334 6.692764 3.808408 3.171295 1.540685 8.164808 7.060721 4.302022 0.000000 4.523941 7.004324 2.426860 2.464678 1.376189 2.446700 4.836355 5.036672 3.827480 6.392967 8.482700 6.728716 4.554887 1.460129 9.125077 7.288385 0.000000 4.011736 8.142536 3.731449 2.861945 2.467616 1.393942 6.137549 6.256827 5.009437 7.651628 9.624660 7.831963 5.644354 2.494241 10.206456 8.189665 1.444032 0.000000 5.177260 8.597847 4.195173 2.469025 3.744229 2.461455 6.476455 6.619623 5.185345 8.105480 10.043366 8.479119 5.729846 2.829367 10.427088 8.776482 2.470853 1.422624 0.000000 6.407972 8.001262 3.605481 1.374828 4.148828 3.711806 5.635785 5.875452 4.258742 7.409750 9.389640 8.119144 4.757292 2.347431 9.608756 8.519741 2.773607 2.416819 1.403384 0.000000 2.792560 7.798158 4.134925 4.796260 1.348428 2.442540 6.233480 6.297963 5.609244 7.340017 9.247740 7.107258 6.298475 3.672695 10.194724 7.593764 2.332031 2.770137 4.190884 4.953380 0.000000 1.828363 8.812457 4.980551 4.979084 2.406190 1.322669 7.262274 7.284127 6.444296 8.435137 10.284527 8.138614 7.098324 4.156382 11.151639 8.443414 2.697147 2.316060 3.637242 4.730776 1.435572 0.000000 8.783372 4.179611 2.701565 4.866479 4.767354 7.352293 1.112273 2.191529 2.182409 2.795659 5.244985 4.616796 2.851606 4.064203 5.808669 5.991068 4.953567 6.351213 6.890073 6.203374 5.995810 7.167593 0.000000 10.035972 4.189718 3.410643 4.943713 5.993956 8.255548 1.108128 2.181551 2.159345 2.799906 5.034360 5.120508 2.703904 4.604470 5.110532 6.379558 5.819258 7.073015 7.280836 6.304845 7.305820 8.312909 1.773157 0.000000 7.925090 2.764556 2.726796 4.349862 4.241161 6.437482 2.183049 1.107533 2.827322 2.187208 4.216233 2.909037 4.301381 3.601276 4.911054 3.894508 4.289055 5.497688 6.009092 5.466190 5.360725 6.341892 2.561721 3.097063 0.000000 9.331430 2.759282 3.470029 4.495457 5.619367 7.500849 2.187917 1.106735 2.843629 2.164518 3.919439 3.644019 4.225954 4.252586 4.032282 4.468055 5.311826 6.370015 6.512270 5.642602 6.827470 7.653100 3.108639 2.532926 1.771078 0.000000 8.551679 5.208425 2.079551 2.502429 4.755414 6.345462 2.184635 2.778775 1.105816 4.229455 6.402132 5.848625 2.166104 2.627369 6.457310 6.722339 4.053881 5.021032 4.924859 3.815997 6.080165 6.734203 3.097207 2.563932 3.066180 2.579376 0.000000 9.815173 2.165121 4.591865 6.604886 6.118207 8.691732 2.766152 2.190354 4.227458 1.121865 2.970324 2.643027 5.242059 5.800937 3.924130 4.159559 6.488436 7.833309 8.445949 7.850630 7.153829 8.369868 2.530071 3.083167 2.582522 3.094553 4.749126 0.000000 10.932934 2.112444 5.050185 6.654625 7.110994 9.449861 2.798661 2.163532 4.237403 1.106342 2.517962 3.388668 5.206262 6.187821 2.728887 4.627183 7.162400 8.413328 8.749299 7.916307 8.274003 9.354236 3.139211 2.578567 3.086427 2.477660 4.425701 1.781879 0.000000 12.026680 2.165317 7.117261 8.820560 8.593531 10.965448 5.153473 4.189797 6.613300 2.677964 1.120556 2.932828 7.670360 8.199383 2.191215 3.878572 8.900158 10.130851 10.634831 9.989409 9.537158 10.674641 5.196389 5.116564 4.657125 4.527752 6.836188 2.778052 2.596275 0.000000 11.862841 2.107306 7.527033 8.943347 8.753002 10.825090 5.925368 4.613418 7.199178 3.395528 1.105183 2.530511 8.470987 8.396204 2.160446 2.719374 8.986618 10.061754 10.515908 9.956613 9.595511 10.589706 6.148955 6.059279 4.835526 4.694184 7.232366 3.809486 3.595649 1.781480 0.000000 9.781403 2.163637 6.196303 7.985608 6.829679 9.126984 5.075968 3.921093 6.283994 2.926893 2.673580 1.120675 7.552998 7.100471 4.187490 2.191017 7.387492 8.554568 9.309962 8.998045 7.516071 8.646631 4.919159 5.596220 3.685473 4.527711 6.635157 2.698693 3.752428 2.718425 2.635457 0.000000 8.327287 2.108367 4.646784 6.295402 5.244780 7.435559 4.011974 2.771701 4.931692 2.523092 3.396602 1.105633 6.325775 5.414707 4.620233 2.161090 5.681424 6.809563 7.534574 7.251363 6.008963 7.062728 4.011383 4.773630 2.160836 3.369723 5.221717 2.573558 3.601825 3.782787 3.606415 1.781591 0.000000 8.782076 6.676382 2.793720 4.221813 4.939428 7.058905 2.826365 4.310910 2.201683 5.300518 7.751082 7.150344 1.105973 3.752356 8.058753 8.404756 4.771261 5.961125 6.259470 5.464453 6.172754 7.105776 2.660567 3.017601 4.589994 4.816186 3.096388 5.177131 5.423691 7.747439 8.694510 7.536655 6.423405 0.000000 8.550035 7.289672 2.724417 2.992962 4.942400 6.415846 3.523398 4.771057 2.189926 6.066387 8.452934 7.809661 1.103398 3.080326 8.586532 8.853749 4.289275 5.169002 5.093891 4.104921 6.179375 6.791241 3.842149 3.733449 4.973345 4.919915 2.499858 6.227962 6.196758 8.663590 9.355564 8.405666 7.049857 1.795291 0.000000 9.946180 6.577968 3.445917 4.225357 6.067543 7.897261 2.835481 4.224565 2.192655 5.239478 7.517612 7.369814 1.105464 4.258700 7.479866 8.538432 5.584645 6.628031 6.581851 5.479260 7.381315 8.172493 3.253426 2.515769 4.805331 4.354459 2.507367 5.437795 5.082125 7.631842 8.520395 7.900228 6.811850 1.791744 1.788634 0.000000 6.394403 5.314560 1.025498 3.263249 2.339311 4.887506 2.655546 3.181222 2.180108 4.365823 6.700939 5.245680 3.053673 2.032938 7.397991 6.259650 2.529663 3.964350 4.722661 4.379857 3.640434 4.718708 2.483033 3.690432 2.675114 3.849097 2.979910 4.257542 5.069918 6.903222 7.377302 5.736381 4.259830 2.999187 3.418198 4.031749 0.000000 12.654400 2.832254 6.887400 8.099111 8.971643 11.075585 4.736788 3.906287 5.987208 2.931233 2.207276 4.278940 6.946283 7.864835 1.105304 5.016826 8.889386 10.009067 10.173421 9.256076 10.110409 11.085336 5.255734 4.323123 4.757706 3.669811 5.865608 3.708703 2.158808 2.577145 3.098877 4.672391 4.902954 7.328530 7.866214 6.625628 7.044367 0.000000 12.479679 2.773833 7.317725 8.254684 9.114022 10.932595 5.580416 4.367755 6.648046 3.596649 2.180630 3.979669 7.843510 8.080060 1.103812 4.149910 8.976282 9.942232 10.062400 9.242814 10.149038 10.991022 6.200627 5.429839 4.931110 3.902024 6.353043 4.517137 3.308116 3.106860 2.501519 4.580392 4.739220 8.337041 8.646665 7.662505 7.506980 1.785613 0.000000 13.668721 3.476215 8.381585 9.613294 10.201043 12.277082 6.334845 5.321346 7.625644 4.140470 2.189378 4.621574 8.662804 9.321279 1.106241 5.004879 10.218163 11.307447 11.531572 10.705884 11.234158 12.212755 6.744322 6.028007 5.981339 5.127388 7.511617 4.753741 3.620646 2.513052 2.497826 4.819153 5.526156 8.997081 9.585877 8.390558 8.443549 1.784398 1.796907 0.000000 10.628189 2.836003 7.452756 8.668944 8.076229 9.819092 6.509339 5.026324 7.513817 4.278150 2.932856 2.207117 8.959768 8.061024 3.966914 1.105069 8.357594 9.254502 9.787145 9.471720 8.696974 9.544033 6.733516 6.961484 4.779505 5.087501 7.500445 4.664082 4.909749 3.657680 2.145088 2.575417 3.099376 9.214951 9.696085 9.235682 7.247900 4.859823 3.813072 4.466433 0.000000 9.283110 2.777148 6.183253 7.116177 6.750640 8.247832 5.674885 4.155972 6.385185 3.977272 3.598802 2.181151 7.908030 6.590953 4.424736 1.103743 6.863526 7.646179 8.098410 7.812033 7.398335 8.109374 6.051531 6.277557 3.695926 4.068428 6.252938 4.548629 4.763915 4.487620 3.277331 3.107266 2.504251 8.278888 8.505255 8.280985 6.099888 5.073778 4.021695 5.228480 1.785568 0.000000 9.063463 3.477415 6.841440 8.101362 6.886027 8.547265 6.427460 5.034898 7.245959 4.615122 4.140422 2.188427 8.712390 7.323266 5.365510 1.106191 7.332349 8.174306 8.886155 8.801635 7.309924 8.136709 6.505446 7.125471 4.423978 5.294642 7.351366 4.779214 5.525542 4.698559 3.623746 2.513097 2.496209 8.877564 9.355412 9.192451 6.491251 6.077065 5.248210 6.020550 1.783906 1.796633 0.000000 5.292918 9.550330 5.286419 3.451881 4.645181 2.718979 7.547533 7.646628 6.245028 9.127203 10.987815 9.399812 6.740186 3.920524 11.344055 9.586150 3.466259 2.186690 1.091660 2.189086 4.867690 4.028184 7.980235 8.331591 7.023205 7.479840 5.921874 9.496185 9.771455 11.621282 11.415661 10.251313 8.470927 7.284888 6.035797 7.557015 5.801945 11.119000 10.918311 12.443829 10.584723 8.857859 9.654214 0.000000 7.337771 8.578678 4.447713 2.084406 5.242919 4.620749 6.228181 6.472027 4.831941 8.005253 9.904496 8.823253 5.211943 3.308779 9.967618 9.172080 3.868540 3.419772 2.169814 1.095874 6.035511 5.729701 6.906879 6.759538 6.186573 6.084668 4.203598 8.542504 8.407689 10.553473 10.485922 9.752721 8.028529 6.036154 4.484409 5.766112 5.311517 9.576688 9.532132 11.045210 10.066652 8.392290 9.527196 2.532404 0.000000 2.927541 7.955031 4.774709 5.764050 2.104573 3.419528 6.627416 6.667248 6.205602 7.528843 9.350464 7.128212 6.878220 4.553033 10.421590 7.647383 3.325043 3.862342 5.283392 6.017612 1.092533 2.213967 6.230241 7.704390 5.715794 7.320065 6.792344 7.198021 8.500336 9.544928 9.651823 7.382505 6.048073 6.608932 6.871485 7.953987 4.089336 10.383483 10.458371 11.418571 8.732838 7.600307 7.254761 5.942868 7.105672 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3380772 0.1031165 0.0873487</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= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17020 NPrTT= 84788 LenC2= 13954 LenP2D= 42633.</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= 276 RedAO= T EigKep= 1.04D-03 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46.</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">-1356.17863458784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1355.85449834345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.324136244385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.21326941267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358771069217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.64828793735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.564981475319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.54252016782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.894232230467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.55550916099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012988993168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.59983712424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044327963250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60159315151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001756027275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60185716345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264011939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60198851026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131346814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60199775936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009249094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239436395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396604588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239742864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003064693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239584844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001580203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239873800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002889566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239884942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239885640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239885707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239885713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60239885718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1356.60239886</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.351258945388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.867060017642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.314233622304e+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=      250482 IEndB=      250482 NGot=   402653184 MDV=   402495795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495795 LenY=   402419178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.17492674e+00 -1.36106564e-01 8.69013129e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031306511 0.033022888 0.007339445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004232967 0.007341417 0.016857703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004795297 -0.008015302 -0.008063335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009897124 0.000990642 0.009773657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013979389 -0.013408591 -0.002410250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001173292 -0.005503356 -0.004799314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000768637 -0.002958907 -0.004709999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002705027 0.000195245 0.001125968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001940510 0.002197937 -0.001333393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001937280 -0.002046370 -0.015825107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004470057 0.002245982 -0.010996552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004686172 -0.008694796 -0.006569938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007119568 -0.007712799 -0.004351550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002544320 -0.000334944 -0.003915194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001847853 -0.001144928 -0.002973760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001583525 0.001287423 -0.003365319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007133351 -0.004834564 0.001542725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005409535 0.009304429 0.005657987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008894756 0.001636723 -0.006643221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004571662 -0.006741924 -0.002923311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013695624 0.011136866 -0.000272364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031674125 -0.026979643 -0.000620427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002628948 0.001259434 0.002595784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940190 -0.000007844 -0.001495574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000739717 -0.001390103 0.002252921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002199501 -0.000432858 0.003099118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003651869 0.005120389 0.012429709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714495 0.003922826 0.004128108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003336887 0.003137330 -0.001552997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000599951 0.001038374 0.004841171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117611 -0.004823412 0.002751836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002370171 0.000952765 0.004325867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006004270 0.000503841 -0.000789037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000739000 0.003871708 0.006881352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002841437 -0.000185849 -0.001708782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005617224 -0.003959209 -0.001136721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003619104 0.003470000 -0.000102108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284818 -0.004632692 0.004201782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001800928 0.001646472 -0.003263815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007792479 0.000518847 0.001179694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005190952 0.003145079 0.000014839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108256 -0.003328683 -0.000942015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003266887 0.007128488 0.000319149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002347459 0.000292323 -0.001648414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001125202 0.002243441 0.001440046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000112374 -0.000474091 -0.000346359</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033022888</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007282120</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61276848137</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61280953714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041055771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61280868985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000847295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61327759007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000468900225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61328076029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003170217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61327792607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002834226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61328139368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003467616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61328147749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61328147949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61328147998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61328147996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61328147995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1356.61328148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.350868508483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.849244072284e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.305469300998e+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=      250482 IEndB=      250482 NGot=   402653184 MDV=   402495795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495795 LenY=   402419178</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-100.713486 -14.045746 -14.037769 -14.031075 -14.001301 -13.981594 -10.015553 -9.994209 -9.976714 -9.972657 -9.969416 -9.949057 -9.944271 -9.916107 -9.915326 -9.915029 -9.913053 -9.903875 -9.891160 -9.888170 -9.880162 -9.879474 -9.192378 -7.018081 -7.004834 -7.003789 -0.938259 -0.902233 -0.866747 -0.842092 -0.830042 -0.790709 -0.737238 -0.731170 -0.698465 -0.682628 -0.677846 -0.647640 -0.634172 -0.614568 -0.604550 -0.577266 -0.556498 -0.555492 -0.537162 -0.517480 -0.502956 -0.500255 -0.490907 -0.456832 -0.441395 -0.427002 -0.424179 -0.422181 -0.415261 -0.408463 -0.404660 -0.396550 -0.389529 -0.386050 -0.381927 -0.371262 -0.361993 -0.357038 -0.350036 -0.340015 -0.335973 -0.332416 -0.326159 -0.319379 -0.312665 -0.310717 -0.305197 -0.301670 -0.297391 -0.294006 -0.286856 -0.281685 -0.278414 -0.269332 -0.268115 -0.253923 -0.230041 -0.216742 -0.194065 -0.156260 -0.118346 -0.081531 -0.030150 -0.026050 0.008787 0.062882 0.080417 0.083538 0.089602 0.091031 0.101257 0.104303 0.105631 0.112717 0.116318 0.117184 0.120035 0.123674 0.125704 0.135736 0.140489 0.143499 0.148753 0.153823 0.156933 0.159358 0.163304 0.168106 0.172428 0.175814 0.181298 0.183663 0.184746 0.189196 0.190274 0.192287 0.206418 0.210727 0.212728 0.216518 0.218880 0.222128 0.231097 0.238821 0.240859 0.243318 0.251047 0.253932 0.262664 0.267625 0.269580 0.277052 0.281817 0.284968 0.288157 0.296004 0.304734 0.309980 0.317040 0.322154 0.325066 0.328430 0.333094 0.340609 0.346483 0.347641 0.355617 0.357443 0.360798 0.365890 0.368957 0.377339 0.382660 0.388742 0.393251 0.394602 0.405933 0.418026 0.430588 0.432446 0.440602 0.446330 0.451210 0.454580 0.460666 0.464272 0.470373 0.483548 0.493608 0.498699 0.500700 0.513275 0.525594 0.535725 0.552196 0.557116 0.578171 0.583733 0.600823 0.612088 0.630208 0.639224 0.661203 0.670363 0.674697 0.682109 0.687990 0.697234 0.713576 0.736163 0.739822 0.757357 0.772528 0.811176 0.814128 0.818213 0.842341 0.857448 0.880681 0.896660 0.898391 0.908245 0.911130 0.922364 0.941100 0.964524 0.973019 0.975578 0.983518 0.997097 1.002462 1.021513 1.028264 1.051503 1.056875 1.073441 1.076359 1.085443 1.088897 1.096786 1.102706 1.111359 1.117631 1.124876 1.130183 1.150544 1.158872 1.167196 1.186501 1.221423 1.223174 1.258009 1.278482 1.290555 1.310254 1.344247 1.373138 1.383330 1.401497 1.435841 1.492461 1.511423 1.557056 1.592948 5.865294 5.890017 5.898641 8.815902 22.290409 22.364219 22.485663 22.510959 22.528821 22.560829 22.570531 22.585247 22.596324 22.635037 22.642221 22.648698 22.654751 22.665830 22.687792 22.712349 31.485116 31.504790 31.529907 31.556127 31.575444 217.719875</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">137.016828 22.045754 22.045053 22.044545 22.045979 22.049587 15.956186 15.954778 15.954680 15.954856 15.951884 15.956226 15.959769 15.958384 15.959113 15.959173 15.953585 15.957289 15.957232 15.956237 15.957164 15.957098 21.398261 20.479190 20.497193 20.498190 1.796280 1.873795 2.104034 1.885563 1.710455 2.497312 1.676089 1.974411 1.582674 1.391104 1.596785 1.441637 1.770075 1.924199 1.475607 1.664333 1.455049 1.459527 1.336135 1.459607 1.549162 1.417786 1.446765 1.601859 1.335839 1.156589 1.152588 1.117050 1.357644 1.365497 1.049238 1.813942 1.046865 1.151272 1.167288 1.155316 1.186331 1.548209 1.149570 1.207878 1.097495 1.408759 1.125808 1.205073 1.277013 1.238585 1.344092 1.288630 1.311452 1.246824 2.166883 1.261771 1.297156 2.153459 1.424265 1.907041 1.959934 1.920782 1.635288 1.688349 1.853435 1.665078 1.723882 2.911177 2.007749 1.224295 1.145366 1.117153 1.120229 1.347474 1.281155 1.787613 1.594516 1.423269 1.339127 1.421729 1.280283 1.188291 1.366258 1.480589 1.641293 1.152671 1.375587 1.113698 1.056193 1.029414 1.135568 1.297340 1.013566 1.021510 1.257403 1.059270 1.132267 1.262954 1.255276 1.350735 1.382479 1.238085 1.780193 1.282642 1.357444 1.365546 1.596002 1.421163 1.589956 1.335590 1.364679 1.841581 1.687801 1.919607 1.406930 1.342122 1.461021 1.597036 1.901071 1.501548 1.550827 1.548624 1.466400 1.435255 1.799388 1.496380 1.865623 1.487418 1.565692 1.791890 1.926476 1.714400 1.982717 1.625678 1.898111 2.237395 1.938320 2.267434 2.318497 2.275979 2.197248 2.466323 2.093058 2.380427 2.243911 1.887053 1.918004 2.007996 2.030625 2.706885 2.591148 2.302099 2.179008 2.453875 1.850634 2.139880 2.050782 2.291761 2.432775 2.017669 2.608492 2.481373 2.642362 3.097037 1.961192 2.406341 2.169456 2.499022 2.508444 2.236945 2.720007 2.221368 2.241092 2.223529 2.533818 2.387440 2.632305 2.489465 2.492237 2.532853 2.589840 2.875355 2.719384 2.880376 2.761080 2.861558 2.920224 2.903523 2.831886 2.856082 2.700694 2.894344 2.794631 2.846808 2.794310 2.833318 2.608020 2.853880 2.622629 2.673156 2.801322 2.944238 2.712330 2.809629 2.622732 2.719869 2.574354 2.710512 2.672564 2.744455 2.828484 2.887911 2.666376 2.828762 2.658053 2.756262 2.904126 2.835122 2.976516 2.982878 3.533280 2.776141 3.259956 3.509218 3.483928 4.139472 3.566268 4.132196 16.518315 16.524595 16.572787 34.869010 57.411603 57.412410 57.410764 57.403671 57.408649 57.410901 57.391310 57.409703 57.409424 57.388869 57.382764 57.383158 57.389032 57.396227 57.377999 57.384678 80.069504 80.070062 80.066721 80.071869 80.071251 561.943290</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.350868508483D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4665.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T13:33:52.000+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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.034278 -0.114105 -0.379371 -0.064248 -0.004722 0.084013 -0.462116 -0.379346 0.016833 -0.350362 -0.314501 -0.312178 -0.733129 0.125256 -0.692740 -0.697580 -0.072963 0.175435 -0.299282 -0.334486 -0.319119 -0.223173 0.197009 0.206892 0.208391 0.225711 0.243751 0.187424 0.194802 0.185751 0.200563 0.187570 0.200917 0.209296 0.251128 0.218294 0.322259 0.208530 0.234735 0.212614 0.209473 0.235434 0.212035 0.260329 0.241380 0.263317</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <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">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  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="276">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="276">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="276">0.74385 1.22399 0.97501 1.00980 1.09420 0.92236 1.79402 1.79059 1.80248 0.22807 0.22837 0.22739 0.81117 0.76681 0.91908 0.80312 0.73378 0.95538 1.15942 0.83087 0.82911 0.77129 0.91277 0.91504 1.17481 0.06727 0.06727 0.37733 1.15911 0.83110 0.82048 0.74567 1.01641 1.04468 1.05670 0.19357 0.24233 0.26976 1.15968 0.83039 0.88010 0.74567 1.00964 1.03528 0.90029 0.19172 0.24506 0.06195 1.15976 0.83029 0.88691 0.76614 1.04955 0.90014 0.96951 0.25310 0.01348 0.20414 1.15972 0.83031 0.88631 0.75274 1.05030 0.89764 0.98388 0.24275 -0.04645 0.14939 1.17429 0.81417 0.72122 0.64592 0.87222 0.89737 0.88940 0.11815 0.15631 0.14616 1.17429 0.81418 0.72541 0.60759 0.87764 0.88945 0.89264 0.07981 0.16109 0.15110 1.17437 0.81412 0.73304 0.55976 0.81453 0.81453 0.95514 0.01750 -0.00229 0.12617 1.17435 0.81418 0.73053 0.63971 0.89211 0.86576 0.86462 0.10661 0.11549 0.15043 1.17436 0.81425 0.73403 0.61386 0.78446 0.91659 0.91967 0.05501 0.13902 0.17123 1.17436 0.81424 0.73349 0.61795 0.91403 0.81146 0.89485 0.17100 0.05284 0.13902 1.17425 0.81427 0.72573 0.69623 0.92704 0.88139 0.89869 0.23667 0.16658 0.18911 1.17437 0.81398 0.77542 0.27296 0.85342 0.87206 0.83718 0.05945 0.15586 0.06017 1.17426 0.81434 0.72750 0.67587 0.90697 0.88741 0.90864 0.19897 0.16720 0.21199 1.17426 0.81434 0.72718 0.67650 0.91819 0.90069 0.88508 0.22927 0.18811 0.16361 1.17426 0.81387 0.75636 0.40791 0.89797 0.86396 0.85028 0.11777 0.04288 0.14275 1.17440 0.81400 0.77236 0.34346 0.84134 0.85496 0.88087 0.10345 0.00574 0.04186 1.17430 0.81410 0.74626 0.55302 0.90542 0.86646 0.87230 0.15442 0.04421 0.16635 1.17446 0.81416 0.77096 0.49507 0.83221 0.89595 0.84225 0.15530 0.18326 0.16108 1.17440 0.81418 0.77177 0.46058 0.83439 0.87539 0.88123 0.12176 0.18013 0.18175 1.17447 0.81412 0.76656 0.56926 0.83465 0.81956 0.87170 0.14948 0.01511 0.17164 0.51232 0.29670 0.51252 0.28492 0.51450 0.28237 0.51160 0.26826 0.51169 0.24193 0.51233 0.30784 0.51760 0.28349 0.51290 0.30272 0.51803 0.27852 0.51254 0.30247 0.51847 0.27646 0.50997 0.28625 0.50916 0.24286 0.50995 0.27571 0.48529 0.18769 0.51280 0.28014 0.50898 0.26176 0.50956 0.28456 0.51252 0.28033 0.50896 0.26168 0.50959 0.28448 0.50921 0.23166 0.51602 0.24171 0.51120 0.21972</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.029458 -0.105183 -0.379826 -0.059780 -0.033017 0.093411 -0.435237 -0.373208 -0.006898 -0.353797 -0.322465 -0.323237 -0.709982 0.125137 -0.673166 -0.677226 -0.068018 0.167554 -0.296834 -0.324703 -0.295569 -0.186553 0.190987 0.202557 0.203134 0.220139 0.246377 0.179830 0.198906 0.184375 0.203445 0.184988 0.205071 0.203775 0.247981 0.214340 0.327022 0.207064 0.229265 0.205876 0.207156 0.229360 0.205927 0.259137 0.242269 0.269076</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.32751131e+00 -3.37874404e-01 8.08314271e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3742 -0.8588 2.0545</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0427</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.2099 -139.8745 -137.9381</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7241 2.6986 2.0813</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5357 2.7997 4.7360 6.7241 2.6986 2.0813</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">171.7743 -57.9780 -13.5792 36.6074 -61.4279 6.2292 -6.0577 -25.6649 1.9094 -20.0885</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12424.9516 -3370.8750 -984.9927 628.6992 29.2072 313.2278 47.9795 66.0606 71.8237 -2612.4692 -2165.9541 -708.7881 67.9454 15.4472 125.1385</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">-1356.6132815</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.174E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.983E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.6026076,2.0814726,3.521135,4.9992193,2.0063362,1.5473949</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H24Cl1N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3275113 -0.3378744 0.8083143</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="-5.40586542"
                        y3="3.2620245"
                        z3="0.52510963">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002277 -0.000020862 -0.000024844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026486 -0.000012599 0.000063834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000099431 -0.000074068 0.000018065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027695 -0.000027942 0.000005641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011290 0.000078756 0.000074095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000033550 -0.000141960 -0.000151344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000040798 -0.000004483 -0.000014856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016187 0.000066017 -0.000038477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017385 0.000034043 0.000004794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008755 0.000017374 -0.000097027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016661 0.000024623 -0.000043007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013512 -0.000028397 -0.000005298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000067688 -0.000065558 -0.000012661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000061055 0.000071733 0.000015527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000041561 -0.000037289 -0.000024689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023333 -0.000001643 -0.000073881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006932 -0.000156698 -0.000143678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010328 0.000193352 0.000161036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000038197 -0.000074894 -0.000098821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020122 0.000003880 0.000004406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002909 -0.000068910 -0.000057112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000077966 0.000136235 0.000163784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010780 0.000012977 0.000010971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022821 -0.000012055 0.000001640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007382 -0.000031477 0.000019096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007834 -0.000018302 0.000016632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008505 0.000000045 -0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010370 0.000029282 0.000059567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000018044 0.000014559 -0.000024343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000014857 -0.000010122 0.000035710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008236 -0.000030674 0.000017574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000021046 0.000015751 0.000035871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000024154 -0.000013690 -0.000014047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000015383 0.000014118 0.000021596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000016341 0.000026898 -0.000009322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000026691 0.000005824 0.000009908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000050320 0.000049999 0.000002773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003358 -0.000015756 0.000026986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002282 0.000014436 0.000007832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000021511 0.000006011 0.000023862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001374 0.000010423 0.000013298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000007437 -0.000008586 0.000011400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000006477 0.000010424 0.000019417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000004456 -0.000001110 0.000001651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000015843 0.000006638 -0.000006460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000021951 0.000013681 -0.000006829</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.51640128"
                        y3="0.896668"
                        z3="-0.18754043"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.37876649"
                        y3="-1.24748848"
                        z3="0.75428097"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.63839471"
                        y3="-2.15679234"
                        z3="-1.02948151"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.20087597"
                        y3="0.83695861"
                        z3="1.07353014"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.46490755"
                        y3="1.00236865"
                        z3="-0.65471327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.00404368"
                        y3="-1.7430993"
                        z3="1.18304588"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.58989135"
                        y3="-0.68349572"
                        z3="0.22347939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64178461"
                        y3="-2.3182849"
                        z3="0.72920932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.95125033"
                        y3="-0.14317234"
                        z3="0.71170019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.00400896"
                        y3="0.94013047"
                        z3="-0.15538241"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.89955037"
                        y3="2.23370102"
                        z3="0.03407303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1937181"
                        y3="-3.51907745"
                        z3="1.59656175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.46344651"
                        y3="-1.19931816"
                        z3="-0.07463406"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.65481105"
                        y3="-0.21323822"
                        z3="-0.9431506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.98381228"
                        y3="3.14920574"
                        z3="-1.202237"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.41109541"
                        y3="-0.10048864"
                        z3="0.08818904"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.54912664"
                        y3="-0.03865662"
                        z3="-0.79854071"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.70431842"
                        y3="-1.0422247"
                        z3="-1.79484652"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.73201128"
                        y3="-2.05235222"
                        z3="-1.85606858"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.10112185"
                        y3="1.8336937"
                        z3="1.19325561"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.22698623"
                        y3="1.88208884"
                        z3="0.30389993"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.89933621"
                        y3="-1.31621975"
                        z3="2.20479009"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.71273632"
                        y3="-2.58976922"
                        z3="1.27713762"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.87059425"
                        y3="0.1502252"
                        z3="0.1045212"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.72866977"
                        y3="-1.11855177"
                        z3="-0.78465252"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.70951638"
                        y3="-2.65541572"
                        z3="-0.321783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.84851093"
                        y3="0.23512323"
                        z3="1.76285128"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.66472471"
                        y3="-0.98756146"
                        z3="0.75590996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.39012292"
                        y3="0.94734677"
                        z3="0.89652529"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.32318468"
                        y3="1.89548111"
                        z3="-0.61020347"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.35406704"
                        y3="2.7483941"
                        z3="0.91974669"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.83301153"
                        y3="2.07694936"
                        z3="0.27973326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.10874059"
                        y3="-3.23048458"
                        z3="2.66083093"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.78506664"
                        y3="-3.89492093"
                        z3="1.25274573"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.92567734"
                        y3="-4.34388264"
                        z3="1.51920728"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.33235237"
                        y3="-0.51375666"
                        z3="1.46921432"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.3884198"
                        y3="-1.20156767"
                        z3="-0.52609227"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.31977133"
                        y3="-0.18804337"
                        z3="-1.99458492"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.75734663"
                        y3="-0.1262513"
                        z3="-0.91827938"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.02941639"
                        y3="3.36413065"
                        z3="-1.48806229"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.48916946"
                        y3="2.66799496"
                        z3="-2.0636395"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.48711033"
                        y3="4.11700058"
                        z3="-1.00144026"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.55658465"
                        y3="-1.01400345"
                        z3="-2.47643885"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.81363673"
                        y3="-2.8465482"
                        z3="-2.60675486"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.95144474"
                        y3="2.58647929"
                        z3="1.97077689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.6576999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24ClN5/c1-4-22(5-2)10-6-7-12(3)20-16-15-13(8-9-18-16)21-14(17)11-19-15/h8-9,11-12,20H,4-7,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,11,12,8,7,19,20,10,21,9,18,22,17,14,1,4,5,3,6,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,21.2/rA:46ClNNN2N2N2CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s2;s2;s9;s3s4;s11;s12;s5s14;s6s17;s18;s4s19;s5;s1s6s21;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278392</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H24ClN5)]</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="-5.40587"
                        y3="3.26202"
                        z3="0.52511"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.5164"
                        y3="0.89667"
                        z3="-0.18754"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.37877"
                        y3="-1.24749"
                        z3="0.75428"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.6384"
                        y3="-2.15679"
                        z3="-1.02948"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.20088"
                        y3="0.83696"
                        z3="1.07353"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.46491"
                        y3="1.00237"
                        z3="-0.65471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.00404"
                        y3="-1.7431"
                        z3="1.18305"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.58989"
                        y3="-0.6835"
                        z3="0.22348"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64179"
                        y3="-2.31828"
                        z3="0.72921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.95125"
                        y3="-0.14317"
                        z3="0.7117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.00401"
                        y3="0.94013"
                        z3="-0.15538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.89955"
                        y3="2.2337"
                        z3="0.03407"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.19372"
                        y3="-3.51908"
                        z3="1.59656"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.46345"
                        y3="-1.19932"
                        z3="-0.07463"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.65481"
                        y3="-0.21324"
                        z3="-0.94315"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.98381"
                        y3="3.14921"
                        z3="-1.20224"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.41109"
                        y3="-0.10049"
                        z3="0.08819"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.54913"
                        y3="-0.03866"
                        z3="-0.79854"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.70432"
                        y3="-1.04222"
                        z3="-1.79485"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.73201"
                        y3="-2.05235"
                        z3="-1.85607"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.10112"
                        y3="1.83369"
                        z3="1.19326"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.22699"
                        y3="1.88209"
                        z3="0.3039"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.89934"
                        y3="-1.31622"
                        z3="2.20479"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.71274"
                        y3="-2.58977"
                        z3="1.27714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.87059"
                        y3="0.15023"
                        z3="0.10452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.72867"
                        y3="-1.11855"
                        z3="-0.78465"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.70952"
                        y3="-2.65542"
                        z3="-0.32178"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.84851"
                        y3="0.23512"
                        z3="1.76285"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.66473"
                        y3="-0.98756"
                        z3="0.75591"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.39012"
                        y3="0.94735"
                        z3="0.89653"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.32319"
                        y3="1.89548"
                        z3="-0.6102"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.35407"
                        y3="2.74839"
                        z3="0.91975"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.83301"
                        y3="2.07695"
                        z3="0.27973"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.10874"
                        y3="-3.23049"
                        z3="2.66083"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.78507"
                        y3="-3.89492"
                        z3="1.25275"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.92568"
                        y3="-4.34388"
                        z3="1.51921"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.33235"
                        y3="-0.51376"
                        z3="1.46921"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.38842"
                        y3="-1.20157"
                        z3="-0.52609"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.31977"
                        y3="-0.18804"
                        z3="-1.99459"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.75735"
                        y3="-0.12625"
                        z3="-0.91828"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.02942"
                        y3="3.36413"
                        z3="-1.48806"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.48917"
                        y3="2.6680"
                        z3="-2.06364"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.48711"
                        y3="4.1170"
                        z3="-1.00144"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.55659"
                        y3="-1.0140"
                        z3="-2.47644"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.81364"
                        y3="-2.84655"
                        z3="-2.60676"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.95145"
                        y3="2.58648"
                        z3="1.97078"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <formula concise="C16H24ClN5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.6576999999998</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/C16H24ClN5/c1-4-22(5-2)10-6-7-12(3)20-16-15-13(8-9-18-16)21-14(17)11-19-15/h8-9,11-12,20H,4-7,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,11,12,8,7,19,20,10,21,9,18,22,17,14,1,4,5,3,6,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,21.2/rA:46ClNNN2N2N2CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s2;s2;s9;s3s4;s11;s12;s5s14;s6s17;s18;s4s19;s5;s1s6s21;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24085.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=000278392-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">000278392</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000338 0.000072 0.076728 0.025050</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.594247e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1836.2929881034</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-5.405865"
                                 y3="3.262024"
                                 z3="0.52511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.516401"
                                 y3="0.896668"
                                 z3="-0.18754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.378766"
                                 y3="-1.247488"
                                 z3="0.754281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.638395"
                                 y3="-2.156792"
                                 z3="-1.029482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.200876"
                                 y3="0.836959"
                                 z3="1.07353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.464908"
                                 y3="1.002369"
                                 z3="-0.654713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.004044"
                                 y3="-1.743099"
                                 z3="1.183046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.589891"
                                 y3="-0.683496"
                                 z3="0.223479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.641785"
                                 y3="-2.318285"
                                 z3="0.729209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.95125"
                                 y3="-0.143172"
                                 z3="0.7117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.004009"
                                 y3="0.94013"
                                 z3="-0.155382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.89955"
                                 y3="2.233701"
                                 z3="0.034073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.193718"
                                 y3="-3.519077"
                                 z3="1.596562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.463447"
                                 y3="-1.199318"
                                 z3="-0.074634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.654811"
                                 y3="-0.213238"
                                 z3="-0.943151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.983812"
                                 y3="3.149206"
                                 z3="-1.202237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.411095"
                                 y3="-0.100489"
                                 z3="0.088189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.549127"
                                 y3="-0.038657"
                                 z3="-0.798541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.704318"
                                 y3="-1.042225"
                                 z3="-1.794847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.732011"
                                 y3="-2.052352"
                                 z3="-1.856069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.101122"
                                 y3="1.833694"
                                 z3="1.193256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.226986"
                                 y3="1.882089"
                                 z3="0.3039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.899336"
                                 y3="-1.31622"
                                 z3="2.20479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.712736"
                                 y3="-2.589769"
                                 z3="1.277138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.870594"
                                 y3="0.150225"
                                 z3="0.104521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.72867"
                                 y3="-1.118552"
                                 z3="-0.784653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.709516"
                                 y3="-2.655416"
                                 z3="-0.321783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.848511"
                                 y3="0.235123"
                                 z3="1.762851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.664725"
                                 y3="-0.987561"
                                 z3="0.75591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.390123"
                                 y3="0.947347"
                                 z3="0.896525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.323185"
                                 y3="1.895481"
                                 z3="-0.610203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.354067"
                                 y3="2.748394"
                                 z3="0.919747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.833012"
                                 y3="2.076949"
                                 z3="0.279733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.108741"
                                 y3="-3.230485"
                                 z3="2.660831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.785067"
                                 y3="-3.894921"
                                 z3="1.252746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.925677"
                                 y3="-4.343883"
                                 z3="1.519207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.332352"
                                 y3="-0.513757"
                                 z3="1.469214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.38842"
                                 y3="-1.201568"
                                 z3="-0.526092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.319771"
                                 y3="-0.188043"
                                 z3="-1.994585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.757347"
                                 y3="-0.126251"
                                 z3="-0.918279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.029416"
                                 y3="3.364131"
                                 z3="-1.488062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.489169"
                                 y3="2.667995"
                                 z3="-2.06364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.48711"
                                 y3="4.117001"
                                 z3="-1.00144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.556585"
                                 y3="-1.014003"
                                 z3="-2.476439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.813637"
                                 y3="-2.846548"
                                 z3="-2.606755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.951445"
                                 y3="2.586479"
                                 z3="1.970777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C16H24ClN5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.6576999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24ClN5/c1-4-22(5-2)10-6-7-12(3)20-16-15-13(8-9-18-16)21-14(17)11-19-15/h8-9,11-12,20H,4-7,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,11,12,8,7,19,20,10,21,9,18,22,17,14,1,4,5,3,6,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,21.2/rA:46ClNNN2N2N2CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s2;s2;s9;s3s4;s11;s12;s5s14;s6s17;s18;s4s19;s5;s1s6s21;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 10.225172 0.000000 6.757214 5.426517 0.000000 6.780424 6.921994 2.365441 0.000000 4.056311 6.834886 2.786920 3.701566 0.000000 2.717245 8.994072 4.872748 4.255576 2.853073 0.000000 8.966097 3.893432 2.471286 4.281797 4.934577 7.263766 0.000000 8.921335 2.525331 3.068023 4.649614 5.097629 7.306405 1.544909 0.000000 8.231377 5.117519 1.479446 2.884145 4.260850 6.246623 1.546789 2.592955 0.000000 9.959206 1.486370 4.468821 6.191164 6.240211 8.602968 2.563892 1.543894 3.960301 0.000000 11.663597 1.488590 6.808302 8.292244 8.297048 10.481003 4.999083 3.799460 6.336657 2.477740 0.000000 9.374930 1.489052 5.562496 7.146776 6.344017 8.482615 4.552804 3.203298 5.640640 2.472120 2.477492 0.000000 8.859270 6.431750 2.489436 3.479736 4.998269 6.871281 2.569508 3.958222 1.547568 5.128232 7.530824 7.019189 0.000000 5.983805 6.337546 1.365999 1.363487 2.451225 3.767318 3.728398 4.096888 2.515999 5.572496 7.768311 6.368608 3.304599 0.000000 12.636975 2.525002 7.309046 8.518340 9.142927 11.189685 5.337679 4.255084 6.586691 3.170597 1.540903 3.812341 7.689242 8.223916 0.000000 9.547905 2.527289 6.495457 7.732572 6.983979 8.734390 5.791693 4.320334 6.692764 3.808408 3.171296 1.540686 8.164808 7.060721 4.302022 0.000000 4.523941 7.004324 2.426859 2.464678 1.376190 2.446701 4.836355 5.036672 3.827480 6.392967 8.482699 6.728715 4.554886 1.460128 9.125077 7.288385 0.000000 4.011736 8.142536 3.731450 2.861945 2.467617 1.393943 6.137550 6.256827 5.009438 7.651628 9.624660 7.831963 5.644354 2.494241 10.206456 8.189665 1.444033 0.000000 5.177260 8.597846 4.195174 2.469024 3.744230 2.461456 6.476455 6.619622 5.185345 8.105479 10.043365 8.479118 5.729846 2.829366 10.427088 8.776481 2.470853 1.422624 0.000000 6.407972 8.001261 3.605481 1.374827 4.148828 3.711807 5.635785 5.875451 4.258742 7.409749 9.389640 8.119143 4.757293 2.347431 9.608756 8.519741 2.773607 2.416818 1.403384 0.000000 2.792559 7.798158 4.134925 4.796260 1.348428 2.442540 6.233480 6.297963 5.609244 7.340017 9.247740 7.107258 6.298475 3.672695 10.194724 7.593764 2.332032 2.770138 4.190885 4.953381 0.000000 1.828363 8.812456 4.980551 4.979083 2.406190 1.322669 7.262274 7.284127 6.444297 8.435136 10.284527 8.138613 7.098323 4.156381 11.151638 8.443414 2.697148 2.316060 3.637243 4.730776 1.435572 0.000000 8.783371 4.179611 2.701564 4.866479 4.767354 7.352293 1.112273 2.191529 2.182409 2.795659 5.244985 4.616796 2.851605 4.064203 5.808670 5.991069 4.953566 6.351214 6.890073 6.203373 5.995810 7.167593 0.000000 10.035971 4.189717 3.410643 4.943714 5.993956 8.255548 1.108128 2.181551 2.159344 2.799906 5.034360 5.120508 2.703904 4.604470 5.110532 6.379559 5.819258 7.073015 7.280836 6.304845 7.305820 8.312908 1.773157 0.000000 7.925090 2.764556 2.726795 4.349861 4.241161 6.437482 2.183049 1.107533 2.827322 2.187208 4.216233 2.909037 4.301381 3.601276 4.911054 3.894508 4.289054 5.497688 6.009091 5.466190 5.360725 6.341891 2.561721 3.097063 0.000000 9.331430 2.759282 3.470029 4.495458 5.619367 7.500850 2.187917 1.106735 2.843629 2.164518 3.919439 3.644019 4.225954 4.252587 4.032282 4.468055 5.311825 6.370016 6.512269 5.642601 6.827471 7.653100 3.108639 2.532926 1.771079 0.000000 8.551679 5.208425 2.079551 2.502429 4.755414 6.345463 2.184636 2.778775 1.105816 4.229456 6.402132 5.848625 2.166104 2.627370 6.457311 6.722340 4.053880 5.021032 4.924859 3.815996 6.080166 6.734202 3.097207 2.563932 3.066180 2.579376 0.000000 9.815172 2.165120 4.591865 6.604886 6.118207 8.691733 2.766152 2.190354 4.227458 1.121865 2.970324 2.643027 5.242059 5.800937 3.924130 4.159559 6.488436 7.833309 8.445949 7.850630 7.153829 8.369868 2.530071 3.083167 2.582522 3.094553 4.749127 0.000000 10.932933 2.112443 5.050185 6.654626 7.110994 9.449861 2.798662 2.163533 4.237403 1.106343 2.517961 3.388668 5.206263 6.187822 2.728887 4.627183 7.162400 8.413329 8.749299 7.916307 8.274003 9.354236 3.139211 2.578567 3.086427 2.477661 4.425702 1.781879 0.000000 12.026679 2.165317 7.117260 8.820560 8.593531 10.965449 5.153473 4.189797 6.613300 2.677964 1.120555 2.932829 7.670360 8.199383 2.191215 3.878572 8.900158 10.130851 10.634830 9.989409 9.537158 10.674641 5.196389 5.116564 4.657125 4.527752 6.836188 2.778052 2.596274 0.000000 11.862841 2.107306 7.527032 8.943348 8.753002 10.825090 5.925368 4.613419 7.199177 3.395528 1.105184 2.530512 8.470987 8.396205 2.160446 2.719374 8.986618 10.061755 10.515908 9.956613 9.595512 10.589706 6.148955 6.059279 4.835526 4.694184 7.232367 3.809486 3.595648 1.781479 0.000000 9.781402 2.163637 6.196302 7.985609 6.829679 9.126985 5.075967 3.921094 6.283994 2.926892 2.673580 1.120675 7.552998 7.100471 4.187490 2.191017 7.387492 8.554569 9.309961 8.998045 7.516071 8.646631 4.919159 5.596220 3.685473 4.527711 6.635157 2.698693 3.752427 2.718425 2.635457 0.000000 8.327287 2.108366 4.646783 6.295402 5.244780 7.435560 4.011973 2.771701 4.931692 2.523091 3.396602 1.105633 6.325774 5.414708 4.620233 2.161090 5.681424 6.809564 7.534574 7.251362 6.008964 7.062728 4.011383 4.773630 2.160836 3.369723 5.221718 2.573558 3.601824 3.782786 3.606414 1.781590 0.000000 8.782076 6.676382 2.793720 4.221814 4.939429 7.058906 2.826365 4.310910 2.201683 5.300518 7.751082 7.150344 1.105972 3.752357 8.058753 8.404756 4.771261 5.961126 6.259470 5.464454 6.172755 7.105777 2.660567 3.017601 4.589994 4.816186 3.096388 5.177131 5.423691 7.747439 8.694510 7.536654 6.423405 0.000000 8.550035 7.289672 2.724417 2.992963 4.942400 6.415846 3.523398 4.771057 2.189927 6.066387 8.452934 7.809661 1.103398 3.080327 8.586532 8.853749 4.289274 5.169002 5.093891 4.104922 6.179375 6.791241 3.842149 3.733449 4.973345 4.919915 2.499859 6.227962 6.196759 8.663591 9.355564 8.405666 7.049857 1.795291 0.000000 9.946179 6.577968 3.445917 4.225358 6.067544 7.897262 2.835482 4.224565 2.192656 5.239478 7.517612 7.369814 1.105465 4.258701 7.479867 8.538433 5.584644 6.628031 6.581850 5.479259 7.381315 8.172493 3.253426 2.515769 4.805332 4.354459 2.507367 5.437795 5.082126 7.631842 8.520396 7.900228 6.811850 1.791744 1.788635 0.000000 6.394403 5.314559 1.025497 3.263249 2.339312 4.887507 2.655545 3.181222 2.180108 4.365823 6.700938 5.245679 3.053672 2.032938 7.397990 6.259650 2.529663 3.964350 4.722661 4.379857 3.640435 4.718708 2.483032 3.690431 2.675113 3.849097 2.979910 4.257541 5.069918 6.903222 7.377301 5.736381 4.259830 2.999187 3.418198 4.031749 0.000000 12.654400 2.832255 6.887399 8.099112 8.971644 11.075586 4.736788 3.906287 5.987207 2.931233 2.207276 4.278941 6.946283 7.864835 1.105305 5.016826 8.889386 10.009067 10.173421 9.256076 10.110410 11.085336 5.255734 4.323123 4.757706 3.669811 5.865609 3.708703 2.158808 2.577145 3.098878 4.672392 4.902954 7.328530 7.866215 6.625628 7.044367 0.000000 12.479678 2.773834 7.317724 8.254684 9.114021 10.932595 5.580416 4.367755 6.648046 3.596649 2.180630 3.979669 7.843510 8.080060 1.103812 4.149910 8.976282 9.942232 10.062399 9.242813 10.149038 10.991022 6.200627 5.429840 4.931110 3.902024 6.353043 4.517136 3.308116 3.106860 2.501519 4.580391 4.739219 8.337041 8.646666 7.662505 7.506979 1.785614 0.000000 13.668721 3.476215 8.381585 9.613294 10.201043 12.277083 6.334845 5.321347 7.625644 4.140470 2.189378 4.621574 8.662804 9.321280 1.106242 5.004879 10.218163 11.307447 11.531572 10.705884 11.234158 12.212755 6.744322 6.028008 5.981339 5.127388 7.511618 4.753740 3.620646 2.513051 2.497825 4.819153 5.526156 8.997081 9.585878 8.390559 8.443549 1.784399 1.796908 0.000000 10.628188 2.836003 7.452755 8.668944 8.076229 9.819093 6.509339 5.026325 7.513817 4.278150 2.932857 2.207117 8.959767 8.061024 3.966914 1.105069 8.357593 9.254502 9.787145 9.471719 8.696974 9.544032 6.733516 6.961484 4.779505 5.087501 7.500446 4.664082 4.909749 3.657680 2.145089 2.575417 3.099375 9.214951 9.696086 9.235682 7.247900 4.859824 3.813072 4.466433 0.000000 9.283110 2.777149 6.183252 7.116176 6.750640 8.247832 5.674885 4.155972 6.385185 3.977272 3.598803 2.181152 7.908030 6.590953 4.424736 1.103744 6.863526 7.646179 8.098410 7.812032 7.398335 8.109374 6.051531 6.277557 3.695927 4.068428 6.252939 4.548629 4.763915 4.487621 3.277332 3.107267 2.504251 8.278888 8.505256 8.280985 6.099887 5.073778 4.021695 5.228480 1.785569 0.000000 9.063462 3.477415 6.841440 8.101362 6.886026 8.547265 6.427460 5.034898 7.245959 4.615122 4.140423 2.188427 8.712390 7.323266 5.365510 1.106191 7.332349 8.174307 8.886155 8.801635 7.309924 8.136708 6.505446 7.125471 4.423978 5.294643 7.351367 4.779215 5.525542 4.698560 3.623747 2.513098 2.496209 8.877565 9.355413 9.192451 6.491251 6.077066 5.248210 6.020550 1.783906 1.796633 0.000000 5.292918 9.550330 5.286420 3.451881 4.645181 2.718979 7.547534 7.646627 6.245029 9.127203 10.987815 9.399812 6.740186 3.920524 11.344056 9.586150 3.466259 2.186690 1.091661 2.189086 4.867691 4.028184 7.980235 8.331591 7.023205 7.479840 5.921875 9.496185 9.771455 11.621282 11.415662 10.251314 8.470927 7.284889 6.035798 7.557016 5.801945 11.119000 10.918311 12.443829 10.584723 8.857859 9.654214 0.000000 7.337771 8.578678 4.447713 2.084406 5.242919 4.620750 6.228181 6.472027 4.831942 8.005253 9.904496 8.823252 5.211943 3.308779 9.967618 9.172080 3.868540 3.419771 2.169813 1.095874 6.035511 5.729701 6.906879 6.759538 6.186573 6.084669 4.203598 8.542504 8.407690 10.553474 10.485923 9.752721 8.028529 6.036155 4.484410 5.766112 5.311517 9.576689 9.532132 11.045210 10.066652 8.392289 9.527196 2.532404 0.000000 2.927540 7.955031 4.774709 5.764050 2.104573 3.419528 6.627416 6.667248 6.205603 7.528842 9.350464 7.128212 6.878219 4.553032 10.421590 7.647383 3.325043 3.862342 5.283392 6.017612 1.092533 2.213967 6.230241 7.704390 5.715794 7.320065 6.792343 7.198021 8.500336 9.544929 9.651824 7.382505 6.048074 6.608932 6.871485 7.953987 4.089337 10.383484 10.458371 11.418571 8.732838 7.600307 7.254761 5.942868 7.105672 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H24ClN5</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="-5.586495"
                                 y3="-2.663793"
                                 z3="-0.515247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.495231"
                                 y3="-1.093835"
                                 z3="0.154221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.226836"
                                 y3="1.448209"
                                 z3="-0.674752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.396502"
                                 y3="2.401282"
                                 z3="1.147017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.207907"
                                 y3="-0.479232"
                                 z3="-1.03148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.462784"
                                 y3="-0.51799"
                                 z3="0.716105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.183415"
                                 y3="1.770048"
                                 z3="-1.11562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.693627"
                                 y3="0.641562"
                                 z3="-0.192069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.873905"
                                 y3="2.435751"
                                 z3="-0.631286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.004645"
                                 y3="0.011647"
                                 z3="-0.7098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.974644"
                                 y3="-1.251258"
                                 z3="0.104674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.774585"
                                 y3="-2.372354"
                                 z3="-0.097437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.512812"
                                 y3="3.691682"
                                 z3="-1.460272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.304711"
                                 y3="1.460585"
                                 z3="0.164286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.719825"
                                 y3="-0.174444"
                                 z3="0.916806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.798339"
                                 y3="-3.326291"
                                 z3="1.112172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.336148"
                                 y3="0.443371"
                                 z3="-0.018437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.467767"
                                 y3="0.444619"
                                 z3="0.878595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.535923"
                                 y3="1.428552"
                                 z3="1.903821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.487671"
                                 y3="2.358336"
                                 z3="1.982274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.183788"
                                 y3="-1.399584"
                                 z3="-1.168826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.302211"
                                 y3="-1.38596"
                                 z3="-0.268932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.03699"
                                 y3="1.381662"
                                 z3="-2.147543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.954818"
                                 y3="2.561714"
                                 z3="-1.194048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.912872"
                                 y3="-0.137083"
                                 z3="-0.088313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.874534"
                                 y3="1.03585"
                                 z3="0.826103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.976757"
                                 y3="2.736726"
                                 z3="0.427801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.863696"
                                 y3="-0.32764"
                                 z3="-1.7698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.781074"
                                 y3="0.799256"
                                 z3="-0.738483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.349842"
                                 y3="-1.258503"
                                 z3="-0.951175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.222685"
                                 y3="-2.240928"
                                 z3="0.52948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.180051"
                                 y3="-2.89535"
                                 z3="-1.001863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.721323"
                                 y3="-2.126712"
                                 z3="-0.32705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.396417"
                                 y3="3.440792"
                                 z3="-2.531104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.430822"
                                 y3="4.132187"
                                 z3="-1.095583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.30721"
                                 y3="4.454901"
                                 z3="-1.368184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.243733"
                                 y3="0.733635"
                                 z3="-1.410105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.527297"
                                 y3="0.842942"
                                 z3="0.53008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.393026"
                                 y3="-0.203436"
                                 z3="1.970733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.812029"
                                 y3="-0.345677"
                                 z3="0.877537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.826567"
                                 y3="-3.629428"
                                 z3="1.380556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.350059"
                                 y3="-2.832873"
                                 z3="1.991851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.226307"
                                 y3="-4.246706"
                                 z3="0.890192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.381831"
                                 y3="1.447012"
                                 z3="2.593619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.500875"
                                 y3="3.134879"
                                 z3="2.755415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.099762"
                                 y3="-2.139358"
                                 z3="-1.96839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                        </bondArray>
                        <formula concise="C16H24ClN5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">297.6576999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H24ClN5/c1-4-22(5-2)10-6-7-12(3)20-16-15-13(8-9-18-16)21-14(17)11-19-15/h8-9,11-12,20H,4-7,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,11,12,8,7,19,20,10,21,9,18,22,17,14,1,4,5,3,6,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,21.2/rA:46ClNNN2N2N2CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s2;s2;s9;s3s4;s11;s12;s5s14;s6s17;s18;s4s19;s5;s1s6s21;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3380772 0.1031165 0.0873487</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= 17020 NPrTT= 84788 LenC2= 13954 LenP2D= 42633.</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= 276 RedAO= T EigKep= 1.04D-03 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46.</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">-1356.21281034868</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1355.66680488878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.546005459901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.23594307914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569138190359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.67635292575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.559590153384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.38217403946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.705821113710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.57958785062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197413811155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.60807591159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028488060975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61188021836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003804306763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61243871362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000558495269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61286634875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000427635124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61287526482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008916070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61287994374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004678926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61320689036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326946618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61321033726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003446901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61320911969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001217575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61321080642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001686731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61321085696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61321085756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61321085792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61321085805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.61321085801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</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">-1356.61321086</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.350868857463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.849244627177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.305469570753e+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=      250942 IEndB=      250942 NGot=   402653184 MDV=   402495335</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402495335 LenY=   402418718</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 402652444 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.11D+02 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.11D+02 2.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 7.18D-01 1.70D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 9.26D-04 4.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.07D-07 3.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.21D-11 4.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.70D-15 5.84D-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 641 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 234.14 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">278.012 57.100 240.985 -18.633 29.030 183.414</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">471.946 138.760 445.257 -58.961 102.407 367.020</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">PT6053.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T13:59:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-100.71349 -14.04574 -14.03777 -14.03107 -14.00130 -13.98158 -10.01555 -9.99420 -9.97672 -9.97265 -9.96941 -9.94905 -9.94427 -9.91610 -9.91533 -9.91502 -9.91305 -9.90387 -9.89116 -9.88817 -9.88016 -9.87947 -9.19238 -7.01808 -7.00483 -7.00379 -0.93826 -0.90223 -0.86674 -0.84209 -0.83004 -0.79071 -0.73724 -0.73117 -0.69846 -0.68262 -0.67785 -0.64764 -0.63417 -0.61457 -0.60455 -0.57727 -0.55650 -0.55549 -0.53716 -0.51748 -0.50295 -0.50025 -0.49091 -0.45683 -0.44139 -0.42700 -0.42418 -0.42218 -0.41526 -0.40846 -0.40466 -0.39655 -0.38953 -0.38605 -0.38193 -0.37126 -0.36199 -0.35704 -0.35003 -0.34001 -0.33597 -0.33241 -0.32616 -0.31938 -0.31266 -0.31072 -0.30520 -0.30167 -0.29739 -0.29401 -0.28686 -0.28168 -0.27841 -0.26933 -0.26811 -0.25392 -0.23004 -0.21674 -0.19407 -0.15626</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.11835 -0.08153 -0.03015 -0.02605 0.00879 0.06289 0.08042 0.08354 0.08961 0.09104 0.10126 0.10431 0.10563 0.11272 0.11633 0.11719 0.12004 0.12368 0.12570 0.13574 0.14049 0.14350 0.14876 0.15383 0.15694 0.15937 0.16331 0.16811 0.17243 0.17582 0.18130 0.18367 0.18475 0.18919 0.19027 0.19229 0.20643 0.21073 0.21273 0.21652 0.21889 0.22214 0.23110 0.23883 0.24086 0.24332 0.25105 0.25394 0.26267 0.26764 0.26959 0.27705 0.28181 0.28498 0.28816 0.29601 0.30473 0.30998 0.31705 0.32216 0.32508 0.32845 0.33310 0.34061 0.34651 0.34766 0.35561 0.35745 0.36081 0.36590 0.36896 0.37733 0.38265 0.38875 0.39325 0.39463 0.40594 0.41804 0.43059 0.43245 0.44062 0.44633 0.45122 0.45460 0.46065 0.46428 0.47038 0.48355 0.49360 0.49870 0.50070 0.51328 0.52560 0.53573 0.55220 0.55710 0.57816 0.58375 0.60083 0.61209 0.63022 0.63925 0.66121 0.67035 0.67472 0.68213 0.68800 0.69724 0.71360 0.73614 0.73984 0.75737 0.77253 0.81119 0.81413 0.81823 0.84235 0.85745 0.88070 0.89667 0.89839 0.90825 0.91114 0.92238 0.94111 0.96453 0.97302 0.97558 0.98352 0.99710 1.00245 1.02151 1.02826 1.05150 1.05688 1.07345 1.07636 1.08545 1.08889 1.09679 1.10270 1.11137 1.11764 1.12487 1.13020 1.15055 1.15890 1.16721 1.18650 1.22142 1.22317 1.25801 1.27848 1.29055 1.31024 1.34423 1.37315 1.38334 1.40150 1.43583 1.49246 1.51146 1.55707 1.59294 5.86526 5.88998 5.89863 8.81589 22.29041 22.36422 22.48567 22.51097 22.52882 22.56083 22.57053 22.58525 22.59633 22.63504 22.64223 22.64870 22.65476 22.66584 22.68780 22.71235 31.48512 31.50479 31.52991 31.55614 31.57545 217.71987</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.029407 -0.105170 -0.379783 -0.059725 -0.033068 0.093401 -0.435211 -0.373118 -0.006845 -0.353883 -0.322384 -0.323225 -0.709937 0.124974 -0.673081 -0.677176 -0.067836 0.167496 -0.296844 -0.324651 -0.295580 -0.186631 0.190974 0.202533 0.203118 0.220110 0.246375 0.179823 0.198912 0.184333 0.203409 0.184992 0.205074 0.203744 0.247960 0.214321 0.327003 0.207039 0.229239 0.205850 0.207138 0.229348 0.205910 0.259169 0.242244 0.269068</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.029407 -0.105170 -0.052780 -0.059725 -0.033068 0.093401 -0.041704 0.050110 0.239529 0.024852 0.065358 0.066841 -0.043912 0.124974 -0.030953 -0.034781 -0.067836 0.167496 -0.037675 -0.082407 -0.026512 -0.186631</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.34244815e+00 2.56959961e-01 -8.13178630e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78011844e+02 5.70996183e+01 2.40984989e+02 -1.86326877e+01 2.90302587e+01 1.83413610e+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">-16.9828 -12.6747 -1.2324 -0.0004 0.0014 0.0014 7.7149 11.8754 15.6070</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">-12.6476 7.9980 15.3105 44.3669 53.4788 64.8714 78.0370 88.1335 92.8821 116.6644 120.6182 134.6825 169.3432 191.1996 204.6941 216.4386 220.8716 233.9348 247.0699 271.4403 281.2287 293.5421 310.6292 341.1662 371.7277 411.3012 416.9925 439.1797 455.0561 489.4149 499.8056 505.4193 514.7880 538.7713 553.0269 622.5695 642.3132 645.2780 691.7665 732.7779 739.8699 758.9249 794.9445 796.0914 799.8962 820.7049 828.9017 839.4612 862.5245 868.0815 910.3568 916.6669 937.1705 956.7915 979.4110 988.7609 1016.5169 1040.4958 1050.9211 1059.1614 1072.8421 1075.8778 1084.4482 1086.6360 1103.0550 1130.1354 1140.2210 1142.8949 1179.6861 1190.8316 1204.1184 1218.9872 1253.8074 1254.6219 1276.0189 1278.7969 1286.3903 1289.3152 1304.8041 1308.0846 1316.7272 1340.6096 1352.0943 1356.5683 1359.3573 1364.0775 1367.0437 1375.8621 1383.7677 1386.6947 1387.7151 1411.7650 1454.4408 1457.9678 1460.2742 1461.4659 1467.4868 1470.3966 1472.4849 1476.8795 1477.9484 1482.4929 1486.4830 1489.7962 1491.4042 1518.0070 1561.1360 1571.5508 2831.9868 2843.7013 2856.9115 2949.6938 2980.2994 2982.0063 2983.5779 2985.6588 3012.0931 3018.0434 3027.1442 3028.6935 3034.2200 3054.6028 3073.5051 3075.6751 3078.2640 3091.6547 3092.3861 3094.5103 3137.7429 3171.9380 3190.5467 3498.6213</array>
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                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">297.6576999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H24ClN5/c1-4-22(5-2)10-6-7-12(3)20-16-15-13(8-9-18-16)21-14(17)11-19-15/h8-9,11-12,20H,4-7,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,11,12,8,7,19,20,10,21,9,18,22,17,14,1,4,5,3,6,2/E:(1,2)(4,5)/CRV:8.3,9.3,11.3,13.3,14.3,15.3,16.3,18.2,19.2,21.2/rA:46ClNNN2N2N2CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s2s8;s2;s2;s9;s3s4;s11;s12;s5s14;s6s17;s18;s4s19;s5;s1s6s21;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s3;s15;s15;s15;s16;s16;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
