<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.4826"
                        y3="-3.0002"
                        z3="-0.5588"/>
                  <atom elementType="N" id="a2" x3="2.1996" y3="0.9390" z3="0.5350"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1473"
                        y3="-0.3861"
                        z3="0.2273"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.1971"
                        y3="-0.3006"
                        z3="0.4088"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.5517"
                        y3="-3.5610"
                        z3="0.1546"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2768"
                        y3="2.0001"
                        z3="-0.1033"/>
                  <atom elementType="C" id="a7" x3="0.1106" y3="2.0884" z3="0.0847"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8543"
                        y3="0.7378"
                        z3="-0.0210"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3218"
                        y3="0.5294"
                        z3="-0.2042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7985"
                        y3="0.9068"
                        z3="0.3378"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0187"
                        y3="3.1647"
                        z3="-0.3620"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7557"
                        y3="-0.9162"
                        z3="-0.0775"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7433"
                        y3="3.3409"
                        z3="0.0122"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3808"
                        y3="4.4039"
                        z3="-0.4321"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0024"
                        y3="4.4918"
                        z3="-0.2453"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2164"
                        y3="0.0049"
                        z3="0.2745"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1182"
                        y3="-1.4055"
                        z3="1.1596"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7807"
                        y3="-1.7141"
                        z3="-1.2017"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3640"
                        y3="-0.0252"
                        z3="1.0715"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.0852"
                        y3="-0.9004"
                        z3="-0.7820"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5083"
                        y3="-2.7335"
                        z3="1.2227"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.1858"
                        y3="-3.0284"
                        z3="-1.0328"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.3730"
                        y3="-0.9532"
                        z3="0.8137"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.0941"
                        y3="-1.8285"
                        z3="-1.0396"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.2380"
                        y3="-1.8549"
                        z3="-0.2420"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6268"
                        y3="0.8976"
                        z3="-1.1928"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.8747"
                        y3="1.1235"
                        z3="0.5355"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0944"
                        y3="3.1390"
                        z3="-0.5134"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.8159"
                        y3="3.4553"
                        z3="0.1435"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4945"
                        y3="1.6899"
                        z3="1.1533"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.9591"
                        y3="5.3012"
                        z3="-0.6330"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4919"
                        y3="5.4574"
                        z3="-0.3021"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.1025"
                        y3="-0.7918"
                        z3="2.0530"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.4974"
                        y3="-1.3454"
                        z3="-2.1809"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.4822"
                        y3="0.6709"
                        z3="1.8984"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.2099"
                        y3="-0.8920"
                        z3="-1.4262"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.8052"
                        y3="-3.1809"
                        z3="2.1657"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.2272"
                        y3="-3.7094"
                        z3="-1.8765"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.2586"
                        y3="-0.9624"
                        z3="1.4439"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.9766"
                        y3="-2.5235"
                        z3="-1.8671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 20 H 15 Cl 1 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.6937999999998</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/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,13,23,24,19,20,17,18,21,22,9,12,25,16,6,7,8,10,1,5,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2,25.2/rA:40ClNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s8;s2s4s7;s6;s9;s7;s11;s13s14;s2;s12;s12;s16;s16;s5s17;s5s18;s19;s20;s1s23s24;s9;s9;s11;s13;s2;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-7903.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=000151194.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151194</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">25 10 16 30 4 8 10 21 22 7 8 11 10 13 9 12 26 27 14 28 17 18 15 29 15 31 32 19 20 21 33 22 34 23 35 24 36 37 38 25 39 25 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7208 1.4153 1.4051 1.0164 1.3593 1.3508 1.3508 1.3518 1.3518 1.4029 1.3906 1.4049 1.3905 1.4051 1.4935 1.5146 1.0981 1.0981 1.3955 1.0866 1.3789 1.3788 1.3953 1.0866 1.3938 1.0862 1.0863 1.3975 1.3975 1.3855 1.084 1.3856 1.084 1.3949 1.0873 1.3949 1.0868 1.0852 1.085 1.3949 1.087 1.3948 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">10 10 16 4 3 21 7 7 8 6 6 10 3 3 6 8 8 8 12 12 26 2 2 4 6 6 14 9 9 17 7 7 15 11 11 15 13 13 14 2 2 19 12 12 21 12 12 22 16 16 23 16 16 24 5 5 17 5 5 18 19 19 25 20 20 25 1 1 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">16 30 30 8 10 22 8 11 11 10 13 13 6 9 9 12 26 27 26 27 27 4 7 7 14 28 28 17 18 18 15 29 29 15 31 31 14 32 32 19 20 20 21 33 33 22 34 34 23 35 35 24 36 36 17 37 37 18 38 38 25 39 39 25 40 40 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">132.4889 112.8797 113.2006 119.3321 119.3118 116.3684 117.3823 119.6549 122.9628 117.3983 119.6378 122.9639 123.2843 114.8807 121.8349 113.8538 109.6667 109.671 108.4063 108.408 106.5694 116.9869 119.7221 123.2911 120.2636 121.9275 117.8089 119.2784 119.2952 121.4264 120.2728 122.1458 117.5796 120.0885 119.9644 119.9472 120.0824 119.978 119.9395 120.187 120.1907 119.6222 117.0649 122.326 120.609 117.0527 122.3409 120.6062 120.1933 120.6089 119.1978 120.1818 121.2455 118.568 124.0392 115.1788 120.7821 124.0484 115.1754 120.7762 119.9947 119.1974 120.8079 120.0128 119.1978 120.7892 119.9715 120.0333 119.9952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">16 16 30 30 10 10 30 30 8 4 4 3 3 22 22 21 21 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 10 10 3 3 3 6 6 6 8 8 26 26 27 27 6 6 28 28 9 9 18 18 9 9 17 17 7 7 29 29 11 11 31 31 2 2 20 20 2 2 19 19 12 12 33 33 12 12 34 34 16 16 35 35 16 16 36 36 19 19 39 39 20 20 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">10 10 10 10 16 16 16 16 4 8 8 10 10 21 21 22 22 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">4 7 4 7 19 20 19 20 10 6 9 2 7 17 37 18 38 10 13 10 13 3 9 3 9 14 28 14 28 2 4 2 4 15 29 15 29 12 26 27 12 26 27 17 18 17 18 17 18 15 31 15 31 21 33 21 33 22 34 22 34 14 32 14 32 13 32 13 32 23 35 23 35 24 36 24 36 5 37 5 37 5 38 5 38 25 39 25 39 25 40 25 40 1 24 1 24 1 23 1 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">30.0462 -149.9475 -135.0593 44.947 -150.0479 29.8743 15.0213 -165.0565 0.0333 -0.0001 179.9947 179.9716 -0.035 -0.0039 -179.964 -0.0039 179.9624 0.0295 -179.9735 -179.9976 -0.0005 -0.0316 179.9739 179.9964 0.002 0.0044 179.9966 179.9758 -0.032 179.9959 0.0026 -0.0011 -179.9943 -0.0014 -179.5097 179.9955 0.4872 -0.0018 -121.6474 121.6491 179.993 58.3475 -58.356 90.0007 -90.0503 -147.6577 32.2913 -32.3479 147.6011 -0.0064 179.9631 -179.9989 -0.0293 179.9507 -0.1498 0.0028 179.9023 -179.9576 0.1514 -0.0097 -179.9007 -0.0005 -179.8897 179.5297 -0.3594 0.0045 179.8936 -179.9651 -0.0759 179.9464 -0.001 0.0238 -179.9237 -179.9354 0.8669 -0.0128 -179.2104 0.0045 179.9624 -179.8969 0.061 0.0106 -179.9539 179.9035 -0.0609 -0.0157 -179.991 179.9325 -0.0428 -0.0064 -179.8401 179.2126 -0.6211 -179.9564 -0.0035 0.0185 179.9714 179.9674 0.0146 -0.2016 179.8456</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 87305 LenC2= 13910 LenP2D= 43543.</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= 288 RedAO= T EigKep= 5.52D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 15 out of a maximum of 223</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="114">0.00090 0.00402 0.00625 0.00857 0.01312 0.01612 0.01616 0.01637 0.02048 0.02073 0.02085 0.02090 0.02092 0.02121 0.02132 0.02142 0.02148 0.02152 0.02157 0.02158 0.02161 0.02163 0.02174 0.02198 0.02240 0.02292 0.02293 0.02305 0.02308 0.02326 0.02331 0.02352 0.02397 0.02817 0.03011 0.04724 0.06428 0.10383 0.13489 0.15760 0.15967 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16010 0.16015 0.16164 0.16337 0.21984 0.22000 0.22024 0.22062 0.22449 0.22600 0.22937 0.23360 0.23840 0.23943 0.24593 0.24864 0.24939 0.24989 0.25008 0.25127 0.25185 0.26563 0.30321 0.31337 0.33356 0.33898 0.33931 0.35122 0.35137 0.35166 0.35182 0.35211 0.35245 0.35256 0.35313 0.35385 0.35464 0.35517 0.35583 0.39943 0.40498 0.41546 0.42156 0.42229 0.43791 0.43992 0.44498 0.44790 0.44999 0.45757 0.45865 0.45966 0.46164 0.46368 0.46486 0.46655 0.46952 0.47495 0.49032 0.49915 0.51752 0.52804 0.53358 0.53999 0.57245 0.65120</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.26851186D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00295184 0.00000561 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">3.44999 2.62797 2.68522 1.92771 2.62979 2.54686 2.57305 2.58275 2.58311 2.72071 2.74387 2.70141 2.76462 2.69740 2.88891 2.87164 2.09518 2.09549 2.64465 2.06719 2.67455 2.67507 2.64760 2.07197 2.69126 2.06936 2.06924 2.69150 2.68751 2.66951 2.07089 2.66873 2.07099 2.66045 2.07508 2.66733 2.06247 2.07147 2.07140 2.66251 2.06650 2.65813 2.06731 2.28135 2.01651 1.98533 2.10644 2.09764 2.03343 2.05667 2.07960 2.14692 2.02833 2.07815 2.17671 2.13691 2.04121 2.10506 2.00172 1.89297 1.89316 1.90729 1.91003 1.85282 2.06542 2.07740 2.14037 2.10769 2.08724 2.08826 2.12036 2.11710 2.04562 2.10786 2.11794 2.05739 2.09562 2.09752 2.09004 2.09746 2.09366 2.09206 2.03245 2.16902 2.08172 2.08609 2.10643 2.09063 2.08652 2.10575 2.09088 2.11051 2.09767 2.07500 2.09005 2.07233 2.12081 2.15750 2.01915 2.10654 2.15720 2.01918 2.10680 2.07345 2.10405 2.10568 2.09275 2.08970 2.10073 2.07765 2.08765 2.11789 -0.00482 3.13643 3.13411 -0.00783 3.13959 -0.00239 0.00063 -3.14135 -0.00106 -0.00416 3.14061 -3.13622 0.00573 0.00313 -3.13896 -0.00373 3.13891 -0.00011 -3.14050 3.14031 -0.00007 0.00460 -3.14027 -3.13577 0.00254 0.00100 -3.13957 3.14135 0.00079 3.13698 -0.00497 -0.00590 3.13534 -0.00084 3.13956 -3.14111 -0.00072 -0.03996 -2.17712 2.10092 3.10475 0.96758 -1.03757 1.60547 -1.55200 -2.54832 0.57740 -0.52628 2.59944 -0.00101 3.14120 3.13955 -0.00142 3.12729 -0.02336 0.00095 3.13348 -3.12788 0.02307 -0.00150 -3.13373 0.00084 -3.14145 -3.13960 0.00130 0.00009 -3.14081 3.14106 0.00016 3.14078 -0.00071 -0.00045 3.14125 -3.14048 0.00202 0.00072 -3.13997 -0.00185 3.14027 -3.13446 0.00765 0.00304 -3.13965 3.13535 -0.00733 -0.00016 -3.14157 3.14132 -0.00009 -0.00038 3.14156 3.14029 -0.00096 -3.14113 0.00052 0.00028 -3.14126 3.14140 -0.00025 -0.00054 3.14099</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="213">3.44969 2.62799 2.68525 1.92770 2.62969 2.54692 2.57310 2.58270 2.58316 2.72082 2.74386 2.70143 2.76465 2.69741 2.88889 2.87163 2.09519 2.09551 2.64465 2.06720 2.67453 2.67515 2.64760 2.07197 2.69126 2.06937 2.06925 2.69149 2.68754 2.66959 2.07091 2.66869 2.07101 2.66046 2.07509 2.66728 2.06244 2.07148 2.07141 2.66253 2.06653 2.65822 2.06734 2.28128 2.01655 1.98535 2.10647 2.09766 2.03343 2.05666 2.07956 2.14696 2.02831 2.07811 2.17676 2.13689 2.04115 2.10514 2.00166 1.89309 1.89310 1.90720 1.91013 1.85281 2.06538 2.07745 2.14036 2.10772 2.08718 2.08829 2.12047 2.11704 2.04557 2.10790 2.11787 2.05742 2.09562 2.09750 2.09006 2.09745 2.09364 2.09210 2.03242 2.16911 2.08165 2.08613 2.10638 2.09063 2.08654 2.10572 2.09089 2.11055 2.09767 2.07497 2.09007 2.07242 2.12069 2.15748 2.01919 2.10651 2.15721 2.01918 2.10679 2.07353 2.10404 2.10562 2.09285 2.08968 2.10065 2.07774 2.08771 2.11773 -0.00416 3.13697 3.13425 -0.00781 3.13914 -0.00282 0.00069 -3.14127 -0.00108 -0.00388 3.14124 -3.13669 0.00539 0.00308 -3.13897 -0.00369 3.13889 -0.00027 -3.14086 3.14027 -0.00032 0.00442 -3.14082 -3.13607 0.00187 0.00117 -3.13930 -3.14154 0.00118 3.13753 -0.00455 -0.00512 3.13598 -0.00069 3.13971 -3.14119 -0.00080 -0.04323 -2.18033 2.09768 3.10182 0.96471 -1.04045 1.61055 -1.54688 -2.54318 0.58257 -0.52114 2.60461 -0.00100 3.14112 3.13946 -0.00160 3.12735 -0.02333 0.00098 3.13348 -3.12795 0.02310 -0.00154 -3.13368 0.00087 -3.14142 -3.13957 0.00133 -0.00002 -3.14092 3.14104 0.00014 3.14078 -0.00073 -0.00046 3.14121 -3.14050 0.00189 0.00071 -3.14009 -0.00183 3.14024 -3.13441 0.00766 0.00304 -3.13959 3.13526 -0.00736 -0.00016 3.14155 3.14136 -0.00012 -0.00035 3.14158 3.14042 -0.00083 -3.14107 0.00053 0.00040 -3.14118 3.14133 -0.00028 -0.00061 3.14097</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000020 0.000006 0.014025 0.002952</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.424665e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">25 10 16 30 4 8 10 21 22 7 8 11 10 13 9 12 26 27 14 28 17 18 15 29 15 31 32 19 20 21 33 22 34 23 35 24 36 37 38 25 39 25 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8257 1.3907 1.421 1.0201 1.3916 1.3477 1.3616 1.3667 1.3669 1.4397 1.452 1.4295 1.463 1.4274 1.5287 1.5196 1.1087 1.1089 1.3995 1.0939 1.4153 1.4156 1.4011 1.0964 1.4242 1.0951 1.095 1.4243 1.4222 1.4126 1.0959 1.4122 1.0959 1.4079 1.0981 1.4115 1.0914 1.0962 1.0961 1.4089 1.0935 1.4066 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">10 10 16 4 3 21 7 7 8 6 6 10 3 3 6 8 8 8 12 12 26 2 2 4 6 6 14 9 9 17 7 7 15 11 11 15 13 13 14 2 2 19 12 12 21 12 12 22 16 16 23 16 16 24 5 5 17 5 5 18 19 19 25 20 20 25 1 1 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">16 30 30 8 10 22 8 11 11 10 13 13 6 9 9 12 26 27 26 27 27 4 7 7 14 28 28 17 18 18 15 29 29 15 31 31 14 32 32 19 20 20 21 33 33 22 34 34 23 35 35 24 36 36 17 37 37 18 38 38 25 39 39 25 40 40 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">130.7116 115.5374 113.7509 120.6899 120.1861 116.5071 117.8383 119.1521 123.0095 116.2147 119.0691 124.7161 122.4359 116.9526 120.6113 114.69 108.459 108.4703 109.2795 109.4367 106.1587 118.3398 119.0263 122.6339 120.7615 119.5898 119.6487 121.4875 121.3011 117.2054 120.7712 121.3488 117.88 120.0703 120.1792 119.7505 120.1757 119.9579 119.8664 116.4507 124.2757 119.2736 119.5242 120.6894 119.7843 119.5487 120.6505 119.7987 120.9234 120.1878 118.8887 119.751 118.7356 121.5134 123.6157 115.6886 120.6957 123.5986 115.6904 120.711 118.8 120.5534 120.6466 119.9059 119.7311 120.363 119.0407 119.6133 121.346</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">16 16 30 30 10 10 30 30 8 4 4 3 3 22 22 21 21 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 10 10 3 3 3 6 6 6 8 8 26 26 27 27 6 6 28 28 9 9 18 18 9 9 17 17 7 7 29 29 11 11 31 31 2 2 20 20 2 2 19 19 12 12 33 33 12 12 34 34 16 16 35 35 16 16 36 36 19 19 39 39 20 20 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">10 10 10 10 16 16 16 16 4 8 8 10 10 21 21 22 22 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">4 7 4 7 19 20 19 20 10 6 9 2 7 17 37 18 38 10 13 10 13 3 9 3 9 14 28 14 28 2 4 2 4 15 29 15 29 12 26 27 12 26 27 17 18 17 18 17 18 15 31 15 31 21 33 21 33 22 34 22 34 14 32 14 32 13 32 13 32 23 35 23 35 24 36 24 36 5 37 5 37 5 38 5 38 25 39 25 39 25 40 25 40 1 24 1 24 1 23 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-0.2761 179.7042 179.5712 -0.4485 179.8854 -0.1368 0.0359 -179.9863 -0.0607 -0.2382 179.9435 -179.6922 0.3283 0.1793 -179.8494 -0.2136 179.8461 -0.0064 -179.9372 179.9266 -0.0042 0.2638 -179.9244 -179.6664 0.1454 0.057 -179.8839 -180.0136 0.0454 179.7357 -0.2849 -0.3378 179.6416 -0.0479 179.8834 -179.9724 -0.0411 -2.2894 -124.7398 120.3737 177.8888 55.4384 -59.4481 91.9864 -88.9228 -146.0081 33.0827 -30.1538 148.937 -0.058 179.9777 179.8829 -0.0814 179.1808 -1.3384 0.0543 179.5352 -179.2142 1.3221 -0.086 -179.5497 0.048 -179.9917 -179.8857 0.0747 0.0052 -179.9552 179.9697 0.0094 179.9532 -0.0406 -0.0257 179.9805 -179.936 0.1157 0.0411 -179.9071 -0.106 179.9241 -179.5916 0.4385 0.174 -179.8886 179.6423 -0.4202 -0.0094 180.001 179.9844 -0.0051 -0.0216 179.9983 179.9252 -0.0549 -179.9738 0.0298 0.0158 -179.9807 179.9892 -0.0144 -0.0308</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.4826"
                                 y3="-3.0002"
                                 z3="-0.5588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="2.1996" y3="0.9390" z3="0.5350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.1473"
                                 y3="-0.3861"
                                 z3="0.2273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.1971"
                                 y3="-0.3006"
                                 z3="0.4088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.5517"
                                 y3="-3.5610"
                                 z3="0.1546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2768"
                                 y3="2.0001"
                                 z3="-0.1033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1106" y3="2.0884" z3="0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8543"
                                 y3="0.7378"
                                 z3="-0.0210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.3218"
                                 y3="0.5294"
                                 z3="-0.2042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7985"
                                 y3="0.9068"
                                 z3="0.3378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0187"
                                 y3="3.1647"
                                 z3="-0.3620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7557"
                                 y3="-0.9162"
                                 z3="-0.0775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7433"
                                 y3="3.3409"
                                 z3="0.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.3808"
                                 y3="4.4039"
                                 z3="-0.4321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.0024"
                                 y3="4.4918"
                                 z3="-0.2453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2164"
                                 y3="0.0049"
                                 z3="0.2745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.1182"
                                 y3="-1.4055"
                                 z3="1.1596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7807"
                                 y3="-1.7141"
                                 z3="-1.2017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3640"
                                 y3="-0.0252"
                                 z3="1.0715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.0852"
                                 y3="-0.9004"
                                 z3="-0.7820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.5083"
                                 y3="-2.7335"
                                 z3="1.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.1858"
                                 y3="-3.0284"
                                 z3="-1.0328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.3730"
                                 y3="-0.9532"
                                 z3="0.8137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.0941"
                                 y3="-1.8285"
                                 z3="-1.0396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.2380"
                                 y3="-1.8549"
                                 z3="-0.2420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6268"
                                 y3="0.8976"
                                 z3="-1.1928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.8747"
                                 y3="1.1235"
                                 z3="0.5355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0944"
                                 y3="3.1390"
                                 z3="-0.5134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.8159"
                                 y3="3.4553"
                                 z3="0.1435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.4945"
                                 y3="1.6899"
                                 z3="1.1533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.9591"
                                 y3="5.3012"
                                 z3="-0.6330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4919"
                                 y3="5.4574"
                                 z3="-0.3021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.1025"
                                 y3="-0.7918"
                                 z3="2.0530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.4974"
                                 y3="-1.3454"
                                 z3="-2.1809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.4822"
                                 y3="0.6709"
                                 z3="1.8984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.2099"
                                 y3="-0.8920"
                                 z3="-1.4262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.8052"
                                 y3="-3.1809"
                                 z3="2.1657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.2272"
                                 y3="-3.7094"
                                 z3="-1.8765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.2586"
                                 y3="-0.9624"
                                 z3="1.4439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.9766"
                                 y3="-2.5235"
                                 z3="-1.8671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 Cl 1 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.6937999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,13,23,24,19,20,17,18,21,22,9,12,25,16,6,7,8,10,1,5,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2,25.2/rA:40ClNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s8;s2s4s7;s6;s9;s7;s11;s13s14;s2;s12;s12;s16;s16;s5s17;s5s18;s19;s20;s1s23s24;s9;s9;s11;s13;s2;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2591926 0.1045862 0.0782886</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.10714 -0.08435 -0.04533 -0.04386 -0.03950 -0.03434 -0.01568 0.00933 0.02890 0.04579 0.07449 0.07847 0.09593 0.09888 0.10140 0.10348 0.10712 0.11564 0.11907 0.13366 0.13649 0.14551 0.14713 0.15182 0.15770 0.15917 0.16228 0.16403 0.16533 0.17327 0.18197 0.18896 0.19267 0.19544 0.20601 0.21480 0.21736 0.22164 0.22289 0.23459 0.24355 0.25064 0.25857 0.27364 0.27783 0.28206 0.28390 0.28721 0.28957 0.29224 0.30018 0.30766 0.31163 0.31640 0.31985 0.32380 0.32576 0.32858 0.33242 0.33723 0.33957 0.34756 0.35069 0.35315 0.35386 0.35917 0.36440 0.37208 0.37413 0.38216 0.38613 0.38919 0.39232 0.39322 0.39638 0.40089 0.40562 0.40995 0.41630 0.42264 0.42423 0.43166 0.43980 0.44101 0.45392 0.45768 0.46828 0.46856 0.47665 0.48228 0.48984 0.49570 0.51422 0.51879 0.52388 0.54096 0.54670 0.55742 0.56852 0.58045 0.58333 0.60159 0.61128 0.62479 0.63059 0.63715 0.64017 0.64653 0.64981 0.65481 0.65734 0.66068 0.66817 0.68059 0.69097 0.69170 0.69621 0.70215 0.71163 0.73282 0.74740 0.76964 0.78582 0.79739 0.80209 0.82002 0.83184 0.85895 0.86221 0.88437 0.89350 0.90760 0.92643 0.93352 0.94009 0.94364 0.95277 0.95811 0.96650 0.97806 0.99485 1.00751 1.01484 1.02805 1.04371 1.07492 1.08150 1.10926 1.12113 1.13700 1.15419 1.16520 1.17290 1.17686 1.18868 1.21438 1.23997 1.25536 1.27398 1.31119 1.34254 1.36169 1.40352 1.43109 1.45653 1.46867 1.50592 1.53075 1.57657 5.87683 5.90912 5.91009 8.86328 22.25301 22.30531 22.40822 22.48014 22.52092 22.52409 22.55287 22.56996 22.57065 22.60746 22.62895 22.63610 22.67434 22.68750 22.68951 22.71805 22.73379 22.77217 22.78716 22.81097 31.47120 31.52489 31.53363 31.59406 217.77984</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="288">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="288">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="288">0.74381 1.22406 0.97423 1.01004 1.08627 0.92255 1.79266 1.79405 1.80243 0.22776 0.22781 0.22724 0.79951 0.81529 0.92075 0.73122 0.76786 0.94412 1.15903 0.83121 0.81103 0.75415 0.95601 1.05050 1.13715 0.12048 0.26896 0.40375 1.16001 0.82989 0.90883 0.81461 0.88625 1.13271 0.82756 0.00288 0.24861 0.25318 1.15993 0.83001 0.90358 0.79682 0.90763 1.10041 0.85717 0.02274 0.21969 0.28196 1.15977 0.83034 0.89415 0.72436 0.85503 1.14269 0.93189 0.27767 0.27681 -0.10566 1.17421 0.81368 0.75612 0.38782 0.93461 0.94396 0.79679 -0.15138 -0.08658 0.18593 1.17419 0.81370 0.75572 0.37662 0.94221 0.93642 0.80302 -0.15811 -0.06410 0.20119 1.17430 0.81372 0.76498 0.34721 0.91722 0.90042 0.78419 -0.07634 0.10323 0.23010 1.17415 0.81405 0.72013 0.72570 0.88690 0.90401 0.93742 0.12531 0.14472 0.23406 1.17429 0.81387 0.76774 0.30351 0.84450 0.92793 0.81728 0.04170 0.13871 0.20420 1.17433 0.81396 0.75224 0.56518 0.95169 0.92284 0.76021 0.18082 0.00932 0.23249 1.17437 0.81378 0.76525 0.34232 0.76609 0.89522 0.93961 0.15983 -0.20559 -0.21698 1.17434 0.81397 0.75163 0.55120 0.94980 0.91993 0.76216 0.18038 0.04986 0.23429 1.17438 0.81404 0.75617 0.52918 0.92837 0.94466 0.75027 0.01598 0.11842 0.22917 1.17438 0.81407 0.75726 0.52227 0.92611 0.94573 0.75182 0.00664 0.11755 0.21967 1.17435 0.81410 0.76915 0.26457 0.85904 0.84173 0.89598 -0.08494 0.00118 -0.08257 1.17430 0.81398 0.75326 0.51692 0.79479 0.92764 0.93643 0.20935 0.08602 0.12782 1.17430 0.81398 0.75318 0.51662 0.79395 0.92294 0.94206 0.22114 0.02868 0.17463 1.17429 0.81410 0.74806 0.52806 0.89862 0.87872 0.87574 0.08955 0.23705 0.19605 1.17431 0.81406 0.75440 0.50943 0.91806 0.85839 0.86784 0.16136 0.11095 0.17501 1.17439 0.81413 0.76913 0.47556 0.77342 0.90952 0.92192 0.21703 0.16488 0.14330 1.17439 0.81413 0.76907 0.47543 0.76618 0.93179 0.90700 0.21420 0.18184 0.12955 1.17435 0.81408 0.75367 0.49297 0.91449 0.85105 0.86707 0.15989 0.04927 0.10124 1.17436 0.81405 0.75355 0.50971 0.87939 0.87250 0.87959 -0.02665 0.17676 0.15596 1.17433 0.81402 0.75073 0.60878 0.85434 0.84045 0.91780 0.02842 0.08137 0.11896 0.51438 0.25019 0.51447 0.25031 0.52059 0.21662 0.51952 0.23902 0.50325 0.20081 0.51909 0.23716 0.51898 0.23720 0.51929 0.24320 0.51935 0.24317 0.51888 0.24835 0.51612 0.22357 0.52282 0.23638 0.52290 0.23641 0.51605 0.23214 0.51574 0.23072</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1765 9.5636 -0.1495</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5664</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.3241 -151.1196 -141.9819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6292 8.1036 5.3912</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.8489 0.3556 9.4933 -7.6292 8.1036 5.3912</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-141.3740 225.1663 15.5543 -3.7233 164.9310 50.7301 -55.6294 -3.2909 -15.5057 12.2200</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12834.4260 -4784.4747 -585.0447 264.1024 299.9562 100.1548 -47.7431 56.2367 -17.8443 -3193.2649 -1927.8203 -904.4515 -1.3590 67.1974 196.7153</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="6.647609"
                                 y3="-3.232995"
                                 z3="0.238037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.299884"
                                 y3="0.989435"
                                 z3="0.100107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.082486"
                                 y3="-0.367247"
                                 z3="-0.023316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.305197"
                                 y3="-0.276139"
                                 z3="0.028249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.68415"
                                 y3="-3.63127"
                                 z3="-0.341426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.275117"
                                 y3="2.079519"
                                 z3="-0.013415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.158771"
                                 y3="2.197952"
                                 z3="0.039321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.844442"
                                 y3="0.744196"
                                 z3="-0.045982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.359025"
                                 y3="0.544901"
                                 z3="-0.104093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.910716"
                                 y3="0.943112"
                                 z3="0.055237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.071745"
                                 y3="3.266389"
                                 z3="-0.029947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.805819"
                                 y3="-0.905341"
                                 z3="-0.183974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.746459"
                                 y3="3.498306"
                                 z3="0.073602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.472975"
                                 y3="4.530882"
                                 z3="0.00326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.054576"
                                 y3="4.647635"
                                 z3="0.055432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.261613"
                                 y3="-0.056183"
                                 z3="0.129686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.102195"
                                 y3="-1.652781"
                                 z3="0.980759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.96117"
                                 y3="-1.559488"
                                 z3="-1.429702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.628903"
                                 y3="0.340457"
                                 z3="0.171782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.939323"
                                 y3="-1.44132"
                                 z3="0.12019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.530857"
                                 y3="-2.993153"
                                 z3="0.857434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.394422"
                                 y3="-2.903242"
                                 z3="-1.461473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.659583"
                                 y3="-0.618017"
                                 z3="0.204472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.973529"
                                 y3="-2.401337"
                                 z3="0.153327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.316309"
                                 y3="-1.984468"
                                 z3="0.195072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.7525"
                                 y3="1.097995"
                                 z3="-0.980754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.810614"
                                 y3="1.021453"
                                 z3="0.78955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.161935"
                                 y3="3.184716"
                                 z3="-0.068029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.833907"
                                 y3="3.631872"
                                 z3="0.115945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.70857"
                                 y3="1.924013"
                                 z3="0.112122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.092404"
                                 y3="5.433814"
                                 z3="-0.010156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.410367"
                                 y3="5.638663"
                                 z3="0.082045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.994334"
                                 y3="-1.205062"
                                 z3="1.975162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.740275"
                                 y3="-1.036174"
                                 z3="-2.366929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.894783"
                                 y3="1.405842"
                                 z3="0.179318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.888827"
                                 y3="-1.735404"
                                 z3="0.086292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.764327"
                                 y3="-3.590055"
                                 z3="1.746705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.519407"
                                 y3="-3.428727"
                                 z3="-2.415289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.707382"
                                 y3="-0.306705"
                                 z3="0.236742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.725243"
                                 y3="-3.46674"
                                 z3="0.146038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 Cl 1 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.6937999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,13,23,24,19,20,17,18,21,22,9,12,25,16,6,7,8,10,1,5,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2,25.2/rA:40ClNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s8;s2s4s7;s6;s9;s7;s11;s13s14;s2;s12;s12;s16;s16;s5s17;s5s18;s19;s20;s1s23s24;s9;s9;s11;s13;s2;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.062232 0.000000 8.248345 3.646401 0.000000 7.000943 2.363391 1.391626 0.000000 11.353553 8.385857 4.871040 6.023881 0.000000 9.542308 3.739225 2.454357 2.836945 6.658995 0.000000 8.464024 2.459384 2.850419 2.478446 7.588062 1.439737 0.000000 9.381560 4.154145 1.347738 2.380660 5.224551 1.451992 2.476600 0.000000 10.701509 5.680014 2.453807 3.757412 4.387789 2.589585 3.889478 1.528743 0.000000 7.098256 1.390664 2.386643 1.361601 7.237738 2.464549 1.462975 2.764184 4.291229 0.000000 10.878463 4.930778 3.765897 4.266467 7.382370 1.429527 2.474178 2.532465 3.011492 3.781527 0.000000 10.717753 6.399257 2.780630 4.164299 2.868266 3.917006 5.039669 2.566518 1.519608 5.071460 4.520406 0.000000 8.953269 2.950977 4.277492 3.800422 8.971880 2.471295 1.427401 3.783146 5.060552 2.560534 2.829626 6.338903 0.000000 11.237295 5.175490 4.913741 5.125424 8.777880 2.459391 2.847184 3.805181 4.410981 4.307758 1.399490 5.918592 2.448888 0.000000 10.346834 4.350621 5.119750 4.936976 9.493720 2.844236 2.459008 4.295432 5.270414 3.828221 2.446242 6.705571 1.401051 1.424152 0.000000 4.644227 1.420956 4.357908 2.966322 8.725729 5.016336 3.836264 5.171390 6.651978 2.555553 6.285672 7.125170 4.354715 6.593442 5.755739 0.000000 10.890684 6.981651 3.432114 4.714607 2.449748 4.786524 5.819818 3.449223 2.561057 5.720536 5.416871 1.415312 7.132046 6.790139 7.545508 7.582817 0.000000 10.868678 6.930953 3.418506 4.687695 2.449352 4.739528 5.766308 3.420845 2.558959 5.674797 5.368271 1.415586 7.071279 6.733283 7.483013 7.540571 2.416385 0.000000 4.104769 2.418810 5.758374 4.369809 10.137601 6.157604 4.842511 6.489578 7.995305 3.768513 7.314400 8.533646 5.005499 7.404119 6.363984 1.424282 8.992192 8.942253 0.000000 4.120118 2.513534 4.165234 2.881791 7.945207 5.493238 4.580645 5.261987 6.607917 3.131291 6.877199 6.773237 5.404695 7.426254 6.785499 1.422168 7.097061 7.073396 2.456028 0.000000 11.198183 7.943146 4.422937 5.608665 1.366732 6.090175 7.043401 4.690497 3.849098 6.763758 6.783549 2.443188 8.402590 8.166478 8.891678 8.359306 1.412642 2.758791 9.771606 7.665202 0.000000 11.176920 7.899696 4.412312 5.586355 1.366921 6.054325 7.000439 4.670099 3.847625 6.726020 6.745995 2.443372 8.352541 8.120745 8.840306 8.321803 2.759266 1.412229 9.726742 7.643474 2.324657 0.000000 2.795609 3.725906 6.750575 5.368183 10.787517 7.444075 6.181900 7.630777 9.098510 5.001114 8.655461 9.477726 6.410931 8.799150 7.771803 2.464044 9.847115 9.803866 1.407851 2.843369 10.483926 10.444168 0.000000 2.801703 3.781700 5.452707 4.241317 8.758591 6.903199 5.976523 6.616864 7.906512 4.536054 8.288669 7.929063 6.725037 8.817175 8.119311 2.450944 8.152441 8.134748 2.819094 1.411493 8.553981 8.537101 2.454715 0.000000 1.825658 4.236973 6.603611 5.296930 10.149333 7.746378 6.642070 7.666817 9.041495 5.291458 9.066724 9.193553 7.138564 9.411746 8.535262 2.818569 9.457036 9.428261 2.424531 2.439401 9.920829 9.893765 1.408941 1.406620 0.000000 11.331602 6.149097 3.192585 4.401277 4.862372 2.834883 4.189094 2.153986 1.108724 4.779420 2.903602 2.156631 5.207091 4.236654 5.229558 7.194650 3.396555 2.703204 8.494123 7.241595 4.552171 4.080815 9.640372 8.557043 9.650256 0.000000 11.303934 6.149352 3.167321 4.382148 4.867238 2.862342 4.207495 2.154255 1.108888 4.778735 2.955499 2.158774 5.235867 4.289393 5.272186 7.184227 2.696870 3.407199 8.489455 7.216297 4.079267 4.561926 9.628853 8.527200 9.627549 1.772910 0.000000 11.726374 5.888887 4.116133 4.899775 6.989245 2.187355 3.465879 2.773519 2.647408 4.650427 1.093908 4.142052 3.923512 2.160979 3.436722 7.197534 5.038395 5.000040 8.297257 7.659046 6.395037 6.365842 9.610111 9.064647 9.933293 2.352921 2.415767 0.000000 8.385287 2.683256 4.951535 4.197285 9.769724 3.477437 2.206372 4.679225 6.045193 2.843483 3.925428 7.244500 1.096438 3.428759 2.145182 3.954780 7.994547 7.932350 4.318394 5.192229 9.216887 9.164500 5.718846 6.401483 6.608832 6.231472 6.255290 5.019187 0.000000 6.490502 1.020101 4.431740 3.259434 9.258466 3.988697 2.565505 4.706048 6.226107 2.048824 4.967250 7.108459 2.515902 4.928787 3.880246 2.056050 7.741738 7.680978 2.489756 3.373244 8.783127 8.731042 3.896014 4.506713 4.699299 6.604704 6.616138 6.007051 1.918811 0.000000 12.311093 6.249548 5.888328 6.193022 9.434121 3.452428 3.942212 4.696305 5.051200 5.402722 2.167614 6.568933 3.436910 1.095060 2.185205 7.669754 7.432429 7.376562 8.435126 8.520723 8.815471 8.769955 9.836871 9.910189 10.486279 4.743133 4.802156 2.491122 4.321899 5.948362 0.000000 10.845914 5.018558 6.189561 5.915982 10.586081 3.939223 3.450162 5.390395 6.339510 4.722210 3.435274 7.789158 2.166600 2.186405 1.094997 6.368921 8.621836 8.556232 6.773115 7.518193 9.976231 9.921321 8.167944 8.794476 9.066045 6.251134 6.295703 4.336557 2.460656 4.368211 2.512833 0.000000 10.971831 6.924508 3.629698 4.810335 3.424750 4.705003 5.707562 3.536476 2.790930 5.688609 5.264093 2.187975 6.943538 6.568614 7.311711 7.574594 1.095866 3.423422 8.944329 7.181388 2.175878 3.854134 9.832501 8.260568 9.511270 3.754995 2.529189 4.913010 7.798783 7.628299 7.185645 8.355947 0.000000 10.932520 6.831755 3.606082 4.762391 3.424629 4.617746 5.608224 3.485785 2.786678 5.605014 5.172767 2.187854 6.829970 6.461467 7.194296 7.497993 3.423186 1.095922 8.853435 7.139113 3.853738 2.175707 9.754193 8.229102 9.459642 2.544859 3.768572 4.841005 7.682892 7.516382 7.080297 8.232786 4.352794 0.000000 4.959300 2.629291 6.238000 4.890418 10.835111 6.209562 4.803837 6.775374 8.303427 4.012768 7.213733 9.009663 4.647384 7.095437 5.917832 2.192539 9.536409 9.476815 1.098086 3.454511 10.423708 10.370619 2.163691 3.917141 3.416450 8.730181 8.735221 8.254471 3.785260 2.247787 8.067295 6.167352 9.437069 9.327971 0.000000 4.991173 2.755704 3.273006 2.154231 6.854289 4.957230 4.297278 4.483661 5.725032 2.851687 6.381033 5.761167 5.356948 7.111607 6.672403 2.169379 6.057990 6.045796 3.438681 1.091411 6.587028 6.575610 3.934606 2.189507 3.438240 6.402446 6.370123 7.052773 5.367640 3.750197 8.201048 7.520820 6.201667 6.180130 4.348776 0.000000 11.516764 8.578233 5.203405 6.295649 2.090077 6.885977 7.788009 5.524960 4.743225 7.457666 7.577421 3.442956 9.133066 8.934327 9.638552 8.917326 2.185891 3.854585 10.303498 8.161424 1.096177 3.301659 10.948488 8.961140 10.324955 5.517303 4.805384 7.194333 9.917273 9.429793 9.573710 10.710639 2.516599 4.949037 10.986996 7.103602 0.000000 11.479577 8.505886 5.187160 6.259911 2.090232 6.828996 7.718159 5.493846 4.741079 7.396128 7.517013 3.443175 9.050288 8.859204 9.553366 8.854107 3.855022 2.185649 10.226987 8.124721 3.301601 1.096139 10.880031 8.932148 10.278189 4.810119 5.529691 7.147726 9.829741 9.342552 9.498402 10.618706 4.949388 2.516683 10.896422 7.084540 4.172315 0.000000 2.926901 4.596160 7.794443 6.405652 11.880826 8.335283 7.014028 8.620791 10.108113 5.932649 9.482152 10.538632 7.073707 9.506577 8.384655 3.456522 10.918444 10.870350 2.177869 3.936902 11.571529 11.527185 1.093544 3.445053 2.179842 10.623776 10.615924 10.473124 6.267196 4.580626 10.509555 8.661624 10.879148 10.791884 2.494319 5.028149 12.027488 11.950777 0.000000 2.933143 4.678809 5.722744 4.678731 8.425116 7.469272 6.694763 6.985002 8.145102 5.232266 8.886566 7.961568 7.575637 9.539592 8.952001 3.441964 8.078117 8.074745 3.913057 2.172709 8.300214 8.296420 3.443880 1.093976 2.175092 8.833069 8.794721 9.577104 7.346316 5.485890 10.634344 9.690246 8.249408 8.243580 5.011086 2.524582 8.640031 8.633429 4.345941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2463628 0.1011869 0.0735548</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= 270 270 270 270 270 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 87305 LenC2= 13754 LenP2D= 42786.</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= 288 RedAO= T EigKep= 5.43D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 266 266 267 267 267 MxSgAt= 40 MxSgA2= 40.</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">-1448.40983899998</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.51011052533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100271525342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.68542357563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175313050298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.68740084595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001977270324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72439374820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036992902251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72741439078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003020642581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72763632998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221939199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72766763162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031301639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72767451052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006878905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792293021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248419688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792349975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792332716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000172586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792401921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000692052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792407467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792407620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792407632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792407639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72792407634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-1448.72792408</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.444238339261e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.463449105447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.534840388357e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306670.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271494 IEndB=      271494 NGot=  2818572288 MDV=  1952334259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334259 LenY=  1952250874</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.94365828e-02 3.76261974e+00 -5.88188449e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034273814 -0.031533201 -0.008564069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005322903 0.018014400 0.010461079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008500023 -0.005861778 -0.002426875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016395305 -0.011539159 0.000404400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003518248 -0.011237514 0.000940572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007703243 0.016096242 -0.002772408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007866634 0.028494938 0.001664118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014284005 -0.032945191 0.002121334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013744346 -0.003647089 -0.000955587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037327642 -0.039904934 0.003896103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008366729 0.019724571 -0.004215843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013999144 0.046263619 -0.003891862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006201032 0.019262896 -0.001714385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021040017 -0.001803786 -0.002478942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020149257 0.001654454 0.003163492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022958721 -0.001901570 -0.000465454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004436737 -0.003505210 0.012212457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000969122 -0.006837818 -0.011690379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005097349 0.005425317 0.006751209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003314264 -0.007416587 -0.012109452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006793452 -0.015395840 0.014159397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003150627 -0.018589954 -0.011032951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007965514 0.003387567 0.006307177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005383310 -0.003321633 -0.007753343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019847001 0.018838405 0.006590675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250807 0.004549997 -0.005449770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002834648 0.005787768 0.003549130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004674844 -0.003894250 -0.000065694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005483787 -0.003107092 -0.000736681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002454011 0.006696940 0.001412305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003625520 0.004796392 -0.001148666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003289510 0.005115555 -0.000401263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763544 0.004546575 0.005174260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270491 0.003166932 -0.005777329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141865 0.003560771 0.005450614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004871968 0.000674238 0.000202439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002215889 -0.003268375 0.007246272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271070 -0.005145249 -0.006591217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004810254 -0.001341527 0.002115824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000872069 -0.003859820 -0.003580690</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046263619</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011909095</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76181816739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76183599940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017832012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76183585216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76183608214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76183609115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76183609382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76183609397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76183609402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1448.76183609</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.442556285596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.383056863784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.495598040951e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306670.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271494 IEndB=      271494 NGot=  2818572288 MDV=  1952334259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334259 LenY=  1952250874</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-100.698550 -14.059693 -14.033245 -14.025834 -13.989512 -10.001318 -9.967423 -9.963339 -9.959092 -9.957555 -9.952307 -9.948249 -9.943780 -9.942208 -9.940851 -9.931431 -9.928275 -9.928245 -9.925828 -9.925446 -9.924646 -9.918553 -9.909180 -9.909163 -9.907529 -9.177563 -7.003286 -6.989593 -6.989309 -0.940757 -0.894130 -0.854909 -0.816832 -0.807255 -0.782406 -0.758496 -0.737372 -0.731314 -0.716008 -0.692209 -0.684743 -0.675342 -0.661286 -0.612614 -0.606758 -0.583943 -0.570161 -0.565738 -0.547919 -0.540578 -0.522725 -0.508191 -0.481377 -0.480734 -0.456923 -0.442445 -0.441955 -0.434261 -0.426739 -0.418446 -0.414770 -0.412592 -0.412065 -0.400012 -0.398228 -0.387878 -0.383899 -0.375326 -0.361218 -0.360170 -0.345903 -0.345133 -0.342706 -0.341689 -0.335092 -0.326627 -0.322744 -0.311013 -0.289876 -0.268708 -0.265823 -0.262683 -0.256751 -0.245009 -0.239661 -0.234843 -0.230774 -0.193869 -0.190880 -0.187654 -0.103594 -0.088673 -0.053659 -0.050320 -0.046474 -0.041149 -0.017267 -0.011463 0.009594 0.023393 0.068584 0.075278 0.087118 0.089905 0.091173 0.097099 0.101291 0.107537 0.113367 0.124369 0.133807 0.135272 0.144886 0.147478 0.148112 0.152845 0.155318 0.156517 0.157560 0.168749 0.171843 0.178954 0.180877 0.197133 0.202733 0.206752 0.213285 0.216967 0.231239 0.235826 0.236909 0.252712 0.259890 0.260835 0.268403 0.273510 0.280913 0.281459 0.283228 0.285473 0.291511 0.297920 0.300626 0.309516 0.315684 0.317335 0.320195 0.324556 0.326165 0.330841 0.334165 0.337928 0.340552 0.340878 0.345323 0.352622 0.359200 0.360721 0.365307 0.369356 0.372538 0.378212 0.385361 0.389451 0.393731 0.394348 0.397681 0.402936 0.406477 0.408291 0.414075 0.419474 0.420685 0.428362 0.443881 0.451152 0.459543 0.459745 0.461950 0.470186 0.474746 0.486199 0.492354 0.502527 0.515329 0.523922 0.541521 0.541957 0.549094 0.558357 0.575624 0.585158 0.597917 0.601212 0.601774 0.608820 0.614164 0.623047 0.629531 0.633009 0.639510 0.646757 0.672002 0.675648 0.681486 0.686381 0.689779 0.692262 0.712905 0.741265 0.748661 0.777926 0.778411 0.786861 0.797386 0.811721 0.843881 0.850319 0.862421 0.881352 0.896231 0.908107 0.921447 0.927545 0.938316 0.946559 0.950637 0.961912 0.965012 0.988675 1.001694 1.013578 1.022061 1.024974 1.040545 1.067112 1.097995 1.099237 1.125096 1.148233 1.162644 1.163383 1.177595 1.185950 1.191095 1.210454 1.264204 1.278704 1.293244 1.313517 1.344036 1.360110 1.384524 1.423693 1.454660 1.469625 1.510158 1.528896 1.604914 5.879228 5.911164 5.914206 8.811354 22.249739 22.303125 22.399624 22.482595 22.512889 22.522236 22.541325 22.559923 22.564516 22.604686 22.618062 22.628237 22.661733 22.664807 22.681253 22.686237 22.708786 22.734987 22.760130 22.767914 31.468193 31.517240 31.524042 31.592906 217.712912</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.442556285596D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7885.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T14:42:19.000+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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.011657 -0.492275 -0.064519 -0.079944 0.012963 0.244839 0.219148 0.040964 -0.666447 -0.033723 -0.363073 0.566086 -0.387557 -0.260632 -0.235505 0.547424 -0.340504 -0.341488 -0.440252 -0.343812 -0.363279 -0.363564 -0.178069 -0.189219 -0.189202 0.235433 0.235220 0.262786 0.241455 0.295935 0.243745 0.243816 0.237513 0.237473 0.232773 0.260311 0.240799 0.240684 0.251813 0.253542</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                               size="288">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.07602813e-02 3.92220152e+00 6.59018682e-02</array>
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               <property dictRef="cc:multipole">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.6933419,4.718249,1.9750928,-1.3183346,-1.0008679,-0.5156437</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H15Cl1N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0607603 3.9222015 0.0659019</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                  <atom elementType="H"
                        id="a34"
                        x3="-3.74027488"
                        y3="-1.03617449"
                        z3="-2.36692867"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.89478326"
                        y3="1.40584155"
                        z3="0.17931794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.88882725"
                        y3="-1.73540445"
                        z3="0.0862919"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.76432685"
                        y3="-3.59005457"
                        z3="1.74670542"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.51940685"
                        y3="-3.42872718"
                        z3="-2.41528903"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.70738207"
                        y3="-0.30670533"
                        z3="0.2367423"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.72524268"
                        y3="-3.46674017"
                        z3="0.14603847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.6937999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,13,23,24,19,20,17,18,21,22,9,12,25,16,6,7,8,10,1,5,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2,25.2/rA:40ClNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s8;s2s4s7;s6;s9;s7;s11;s13s14;s2;s12;s12;s16;s16;s5s17;s5s18;s19;s20;s1s23s24;s9;s9;s11;s13;s2;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151194</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H15ClN4)]</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="6.64761"
                        y3="-3.2330"
                        z3="0.23804"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.29988"
                        y3="0.98944"
                        z3="0.10011"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.08249"
                        y3="-0.36725"
                        z3="-0.02332"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.3052"
                        y3="-0.27614"
                        z3="0.02825"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.68415"
                        y3="-3.63127"
                        z3="-0.34143"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.27512"
                        y3="2.07952"
                        z3="-0.01342"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.15877"
                        y3="2.19795"
                        z3="0.03932"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.84444"
                        y3="0.7442"
                        z3="-0.04598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.35902"
                        y3="0.5449"
                        z3="-0.10409"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.91072"
                        y3="0.94311"
                        z3="0.05524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.07174"
                        y3="3.26639"
                        z3="-0.02995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.80582"
                        y3="-0.90534"
                        z3="-0.18397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.74646"
                        y3="3.49831"
                        z3="0.0736"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.47298"
                        y3="4.53088"
                        z3="0.00326"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.05458"
                        y3="4.64764"
                        z3="0.05543"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.26161"
                        y3="-0.05618"
                        z3="0.12969"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1022"
                        y3="-1.65278"
                        z3="0.98076"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.96117"
                        y3="-1.55949"
                        z3="-1.4297"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6289"
                        y3="0.34046"
                        z3="0.17178"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.93932"
                        y3="-1.44132"
                        z3="0.12019"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.53086"
                        y3="-2.99315"
                        z3="0.85743"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.39442"
                        y3="-2.90324"
                        z3="-1.46147"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.65958"
                        y3="-0.61802"
                        z3="0.20447"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.97353"
                        y3="-2.40134"
                        z3="0.15333"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.31631"
                        y3="-1.98447"
                        z3="0.19507"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.7525"
                        y3="1.0980"
                        z3="-0.98075"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.81061"
                        y3="1.02145"
                        z3="0.78955"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.16194"
                        y3="3.18472"
                        z3="-0.06803"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.83391"
                        y3="3.63187"
                        z3="0.11595"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.70857"
                        y3="1.92401"
                        z3="0.11212"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.0924"
                        y3="5.43381"
                        z3="-0.01016"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.41037"
                        y3="5.63866"
                        z3="0.08205"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.99433"
                        y3="-1.20506"
                        z3="1.97516"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.74028"
                        y3="-1.03617"
                        z3="-2.36693"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.89478"
                        y3="1.40584"
                        z3="0.17932"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.88883"
                        y3="-1.7354"
                        z3="0.08629"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.76433"
                        y3="-3.59006"
                        z3="1.74671"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.51941"
                        y3="-3.42873"
                        z3="-2.41529"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.70738"
                        y3="-0.30671"
                        z3="0.23674"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.72524"
                        y3="-3.46674"
                        z3="0.14604"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 20 H 15 Cl 1 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">331.6937999999998</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/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,13,23,24,19,20,17,18,21,22,9,12,25,16,6,7,8,10,1,5,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2,25.2/rA:40ClNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s8;s2s4s7;s6;s9;s7;s11;s13s14;s2;s12;s12;s16;s16;s5s17;s5s18;s19;s20;s1s23s24;s9;s9;s11;s13;s2;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/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-23876.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=000151194-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000151194</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">34.9688527 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000188 0.000052 0.080594 0.027351</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">-4.115131e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1996.1407647192</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="6.647609"
                                 y3="-3.232995"
                                 z3="0.238037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.299884"
                                 y3="0.989435"
                                 z3="0.100107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.082486"
                                 y3="-0.367247"
                                 z3="-0.023316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.305197"
                                 y3="-0.276139"
                                 z3="0.028249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.68415"
                                 y3="-3.63127"
                                 z3="-0.341426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.275117"
                                 y3="2.079519"
                                 z3="-0.013415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.158771"
                                 y3="2.197952"
                                 z3="0.039321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.844442"
                                 y3="0.744196"
                                 z3="-0.045982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.359025"
                                 y3="0.544901"
                                 z3="-0.104093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.910716"
                                 y3="0.943112"
                                 z3="0.055237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.071745"
                                 y3="3.266389"
                                 z3="-0.029947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.805819"
                                 y3="-0.905341"
                                 z3="-0.183974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.746459"
                                 y3="3.498306"
                                 z3="0.073602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.472975"
                                 y3="4.530882"
                                 z3="0.00326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.054576"
                                 y3="4.647635"
                                 z3="0.055432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.261613"
                                 y3="-0.056183"
                                 z3="0.129686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.102195"
                                 y3="-1.652781"
                                 z3="0.980759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.96117"
                                 y3="-1.559488"
                                 z3="-1.429702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.628903"
                                 y3="0.340457"
                                 z3="0.171782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.939323"
                                 y3="-1.44132"
                                 z3="0.12019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.530857"
                                 y3="-2.993153"
                                 z3="0.857434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.394422"
                                 y3="-2.903242"
                                 z3="-1.461473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.659583"
                                 y3="-0.618017"
                                 z3="0.204472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.973529"
                                 y3="-2.401337"
                                 z3="0.153327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.316309"
                                 y3="-1.984468"
                                 z3="0.195072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.7525"
                                 y3="1.097995"
                                 z3="-0.980754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.810614"
                                 y3="1.021453"
                                 z3="0.78955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.161935"
                                 y3="3.184716"
                                 z3="-0.068029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.833907"
                                 y3="3.631872"
                                 z3="0.115945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.70857"
                                 y3="1.924013"
                                 z3="0.112122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.092404"
                                 y3="5.433814"
                                 z3="-0.010156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.410367"
                                 y3="5.638663"
                                 z3="0.082045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.994334"
                                 y3="-1.205062"
                                 z3="1.975162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.740275"
                                 y3="-1.036174"
                                 z3="-2.366929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.894783"
                                 y3="1.405842"
                                 z3="0.179318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.888827"
                                 y3="-1.735404"
                                 z3="0.086292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.764327"
                                 y3="-3.590055"
                                 z3="1.746705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.519407"
                                 y3="-3.428727"
                                 z3="-2.415289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.707382"
                                 y3="-0.306705"
                                 z3="0.236742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.725243"
                                 y3="-3.46674"
                                 z3="0.146038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 Cl 1 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.6937999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,13,23,24,19,20,17,18,21,22,9,12,25,16,6,7,8,10,1,5,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2,25.2/rA:40ClNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s8;s2s4s7;s6;s9;s7;s11;s13s14;s2;s12;s12;s16;s16;s5s17;s5s18;s19;s20;s1s23s24;s9;s9;s11;s13;s2;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.062232 0.000000 8.248344 3.646402 0.000000 7.000943 2.363391 1.391626 0.000000 11.353553 8.385857 4.871039 6.023881 0.000000 9.542307 3.739225 2.454357 2.836944 6.658995 0.000000 8.464023 2.459385 2.850419 2.478445 7.588062 1.439737 0.000000 9.381559 4.154145 1.347737 2.380660 5.224551 1.451991 2.476600 0.000000 10.701508 5.680014 2.453807 3.757412 4.387788 2.589584 3.889477 1.528744 0.000000 7.098255 1.390664 2.386643 1.361600 7.237737 2.464549 1.462976 2.764183 4.291229 0.000000 10.878462 4.930778 3.765898 4.266467 7.382369 1.429528 2.474178 2.532465 3.011492 3.781527 0.000000 10.717753 6.399257 2.780629 4.164299 2.868265 3.917006 5.039669 2.566518 1.519608 5.071460 4.520406 0.000000 8.953269 2.950977 4.277491 3.800422 8.971879 2.471295 1.427401 3.783146 5.060551 2.560534 2.829626 6.338903 0.000000 11.237295 5.175489 4.913742 5.125424 8.777880 2.459391 2.847184 3.805181 4.410981 4.307758 1.399489 5.918593 2.448887 0.000000 10.346833 4.350621 5.119750 4.936975 9.493720 2.844236 2.459009 4.295433 5.270413 3.828221 2.446242 6.705571 1.401051 1.424152 0.000000 4.644227 1.420956 4.357909 2.966322 8.725729 5.016335 3.836264 5.171389 6.651977 2.555553 6.285672 7.125170 4.354714 6.593442 5.755739 0.000000 10.890684 6.981652 3.432114 4.714607 2.449748 4.786524 5.819818 3.449224 2.561057 5.720536 5.416871 1.415312 7.132046 6.790139 7.545508 7.582817 0.000000 10.868678 6.930954 3.418506 4.687696 2.449352 4.739528 5.766307 3.420845 2.558959 5.674797 5.368271 1.415585 7.071278 6.733283 7.483012 7.540571 2.416384 0.000000 4.104768 2.418809 5.758374 4.369808 10.137601 6.157604 4.842511 6.489578 7.995305 3.768513 7.314401 8.533646 5.005499 7.404119 6.363984 1.424281 8.992192 8.942253 0.000000 4.120118 2.513534 4.165234 2.881791 7.945207 5.493238 4.580645 5.261986 6.607917 3.131291 6.877199 6.773236 5.404695 7.426254 6.785499 1.422169 7.097061 7.073396 2.456028 0.000000 11.198182 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H15ClN4</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="-6.652426"
                                 y3="-2.182999"
                                 z3="-0.006918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.774887"
                                 y3="1.416983"
                                 z3="0.012926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.396698"
                                 y3="-0.381445"
                                 z3="-0.041375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.03291"
                                 y3="-0.104778"
                                 z3="-0.028633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.537338"
                                 y3="-4.103592"
                                 z3="0.05362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.915738"
                                 y3="2.017254"
                                 z3="-0.014699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.509828"
                                 y3="2.327186"
                                 z3="-0.000538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.30135"
                                 y3="0.617516"
                                 z3="-0.032533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.776513"
                                 y3="0.216572"
                                 z3="-0.046459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.403895"
                                 y3="1.184653"
                                 z3="-0.005742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.864592"
                                 y3="3.086468"
                                 z3="-0.012152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.027371"
                                 y3="-1.281828"
                                 z3="-0.013635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.101265"
                                 y3="3.694769"
                                 z3="0.015765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.440285"
                                 y3="4.419974"
                                 z3="0.00506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.049507"
                                 y3="4.726162"
                                 z3="0.019055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.868769"
                                 y3="0.510061"
                                 z3="0.007403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.171217"
                                 y3="-2.033523"
                                 z3="-1.204169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.145851"
                                 y3="-1.981011"
                                 z3="1.211512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.170916"
                                 y3="1.086485"
                                 z3="0.034334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.735396"
                                 y3="-0.905509"
                                 z3="-0.023258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.420719"
                                 y3="-3.421707"
                                 z3="-1.125104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.39558"
                                 y3="-3.370928"
                                 z3="1.198862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.321483"
                                 y3="0.275177"
                                 z3="0.030424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.889681"
                                 y3="-1.717864"
                                 z3="-0.027484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.16483"
                                 y3="-1.124677"
                                 z3="-0.000934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.277374"
                                 y3="0.690697"
                                 z3="0.821651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.24992"
                                 y3="0.650245"
                                 z3="-0.950586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.93455"
                                 y3="2.859169"
                                 z3="-0.024775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.959186"
                                 y3="3.97322"
                                 z3="0.024968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.054438"
                                 y3="2.397745"
                                 z3="0.036634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.175424"
                                 y3="5.231592"
                                 z3="0.007233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.721229"
                                 y3="5.770714"
                                 z3="0.031762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.082623"
                                 y3="-1.55132"
                                 z3="-2.184248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.03702"
                                 y3="-1.455898"
                                 z3="2.167262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.291319"
                                 y3="2.177683"
                                 z3="0.058497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.733452"
                                 y3="-1.337858"
                                 z3="-0.042199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.534136"
                                 y3="-4.022575"
                                 z3="-2.034883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.488966"
                                 y3="-3.931474"
                                 z3="2.136192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.318374"
                                 y3="0.724196"
                                 z3="0.051187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.786709"
                                 y3="-2.806727"
                                 z3="-0.051101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 15 Cl 1 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">331.6937999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12,23H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,13,23,24,19,20,17,18,21,22,9,12,25,16,6,7,8,10,1,5,2,3,4/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.2,25.2/rA:40ClNN2N2N2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s8;s2s4s7;s6;s9;s7;s11;s13s14;s2;s12;s12;s16;s16;s5s17;s5s18;s19;s20;s1s23s24;s9;s9;s11;s13;s2;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2463628 0.1011869 0.0735548</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= 87305 LenC2= 13754 LenP2D= 42786.</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= 288 RedAO= T EigKep= 5.43D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 266 266 267 267 267 MxSgAt= 40 MxSgA2= 40.</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">-1448.47549643329</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.55428927201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078792838722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.71666157214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162372300130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.72677238723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010110815094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.75856367080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031791283571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76155022117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002986550367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76183334256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283121385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76185912935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025786791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76186329892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004169573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76187519753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011898607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76187536881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76187546761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76187576633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76187577956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76187578028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76187578056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.76187578055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1448.76187578</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.442556366779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.383057151258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.495598143979e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878307142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271966 IEndB=      271966 NGot=  2818572288 MDV=  1952333787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952333787 LenY=  1952250402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 2818571596 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=878047240.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.02D+03 2.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.16D+02 3.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.34D+00 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.10D-03 5.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.32D-07 4.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.03D-11 5.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 5.47D-15 8.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 611 with 123 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 278.97 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">379.008 35.645 320.775 -1.364 1.530 137.135</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">667.581 59.283 660.488 -4.030 4.869 256.572</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">PT3432.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T14:49:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-100.69852 -14.05970 -14.03326 -14.02583 -13.98951 -10.00132 -9.96742 -9.96333 -9.95909 -9.95756 -9.95232 -9.94825 -9.94379 -9.94222 -9.94086 -9.93144 -9.92828 -9.92826 -9.92583 -9.92544 -9.92464 -9.91855 -9.90919 -9.90917 -9.90752 -9.17754 -7.00326 -6.98956 -6.98928 -0.94075 -0.89413 -0.85491 -0.81683 -0.80725 -0.78241 -0.75849 -0.73737 -0.73132 -0.71601 -0.69221 -0.68475 -0.67534 -0.66129 -0.61262 -0.60676 -0.58394 -0.57016 -0.56574 -0.54792 -0.54058 -0.52272 -0.50819 -0.48138 -0.48074 -0.45692 -0.44245 -0.44196 -0.43426 -0.42674 -0.41845 -0.41477 -0.41259 -0.41207 -0.40001 -0.39823 -0.38788 -0.38390 -0.37533 -0.36122 -0.36017 -0.34591 -0.34514 -0.34270 -0.34169 -0.33510 -0.32663 -0.32274 -0.31102 -0.28987 -0.26871 -0.26583 -0.26268 -0.25676 -0.24501 -0.23967 -0.23484 -0.23078 -0.19387 -0.19088 -0.18766</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.10360 -0.08867 -0.05367 -0.05032 -0.04647 -0.04115 -0.01727 -0.01145 0.00959 0.02339 0.06857 0.07526 0.08712 0.08991 0.09118 0.09710 0.10129 0.10753 0.11335 0.12437 0.13381 0.13527 0.14488 0.14747 0.14809 0.15285 0.15530 0.15650 0.15756 0.16875 0.17185 0.17895 0.18084 0.19710 0.20272 0.20675 0.21327 0.21696 0.23122 0.23568 0.23686 0.25272 0.25988 0.26085 0.26839 0.27351 0.28089 0.28145 0.28322 0.28539 0.29151 0.29789 0.30063 0.30951 0.31567 0.31734 0.32016 0.32450 0.32615 0.33084 0.33416 0.33789 0.34052 0.34083 0.34534 0.35262 0.35921 0.36069 0.36532 0.36933 0.37251 0.37814 0.38535 0.38945 0.39379 0.39432 0.39768 0.40293 0.40647 0.40832 0.41404 0.41946 0.42068 0.42833 0.44390 0.45115 0.45954 0.45973 0.46193 0.47020 0.47473 0.48622 0.49237 0.50253 0.51535 0.52392 0.54152 0.54195 0.54908 0.55838 0.57562 0.58518 0.59792 0.60123 0.60179 0.60882 0.61415 0.62300 0.62950 0.63296 0.63952 0.64676 0.67203 0.67567 0.68147 0.68639 0.68969 0.69229 0.71291 0.74127 0.74870 0.77790 0.77846 0.78691 0.79744 0.81176 0.84389 0.85034 0.86244 0.88136 0.89625 0.90815 0.92144 0.92755 0.93832 0.94656 0.95061 0.96191 0.96492 0.98865 1.00162 1.01356 1.02203 1.02491 1.04049 1.06712 1.09803 1.09927 1.12505 1.14821 1.16265 1.16335 1.17759 1.18589 1.19107 1.21046 1.26412 1.27869 1.29325 1.31349 1.34402 1.36011 1.38451 1.42370 1.45467 1.46961 1.51020 1.52887 1.60491 5.87916 5.91112 5.91420 8.81138 22.24974 22.30313 22.39962 22.48259 22.51289 22.52224 22.54132 22.55992 22.56452 22.60469 22.61807 22.62823 22.66173 22.66480 22.68125 22.68624 22.70878 22.73498 22.76013 22.76792 31.46819 31.51724 31.52403 31.59290 217.71294</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.064781 -0.455649 -0.064514 -0.181183 -0.003710 0.221774 0.205263 0.015586 -0.644218 0.090694 -0.356266 0.546381 -0.330952 -0.254077 -0.250193 0.440050 -0.339697 -0.336758 -0.450431 -0.289279 -0.339724 -0.340178 -0.187568 -0.214194 -0.116284 0.231135 0.233529 0.257791 0.200142 0.304367 0.239100 0.238387 0.227365 0.227002 0.218107 0.342742 0.235667 0.235674 0.253397 0.255502</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl N N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.064781 -0.151282 -0.064514 -0.181183 -0.003710 0.221774 0.205263 0.015586 -0.179554 0.090694 -0.098475 0.546381 -0.130810 -0.014977 -0.011806 0.440050 -0.112331 -0.109756 -0.232324 0.053463 -0.104057 -0.104505 0.065829 0.041308 -0.116284</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">5.84015530e-01 3.87921737e+00 3.94272645e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.79008191e+02 3.56453048e+01 3.20775438e+02 -1.36379272e+00 1.52999154e+00 1.37134814e+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">-7.6852 0.0017 0.0017 0.0022 2.6521 4.3610 16.1251 18.0267 30.2645</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">15.0110 17.7694 30.2342 34.5942 36.0077 81.4979 84.2896 106.5051 132.1853 162.4583 179.1878 193.4351 204.8121 243.2769 315.2230 324.4218 326.0133 344.7836 369.8320 397.3052 413.2307 417.0285 447.3477 448.6003 468.7363 498.3771 499.5317 523.3949 549.0165 592.8958 608.7442 620.6406 637.2409 654.3073 663.5445 668.0785 703.0456 708.8518 750.8778 761.1022 773.0760 781.3476 800.3055 808.2504 809.6184 840.4000 853.9218 857.6246 861.3890 882.7828 929.0408 932.7926 957.0162 960.7990 962.5328 972.3157 992.2631 997.8110 1000.4697 1008.0003 1036.9685 1052.3364 1063.1676 1072.1518 1083.8051 1104.8320 1130.9803 1154.2314 1179.6624 1181.8752 1188.0707 1217.3812 1224.1211 1231.8630 1263.0350 1275.3032 1290.7581 1313.2069 1314.5277 1333.0025 1336.3423 1367.5528 1395.4097 1401.3668 1404.9018 1406.2682 1417.6058 1461.2866 1468.6609 1476.3089 1487.8247 1492.4342 1544.7649 1564.5231 1570.9140 1593.8005 1599.0831 1604.4789 1618.8464 2966.3354 3013.3704 3110.8409 3119.3528 3123.9137 3124.6008 3140.6858 3145.4158 3152.0923 3157.6080 3163.9571 3171.7905 3171.9002 3181.6081 3557.0319</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">4.0483 4.1354 7.7280 4.9492 6.1666 7.7477 6.3938 3.9179 5.7286 6.1756 8.4414 5.3635 7.8631 7.8274 5.3304 4.4678 2.4620 3.6452 2.4712 9.4004 3.0722 3.7279 4.8591 5.8384 5.7253 6.2312 2.2660 6.5453 1.5691 7.2417 2.9876 6.4981 5.4251 4.5603 6.9026 6.9378 3.5676 4.8680 3.3352 1.5360 7.6001 3.1984 2.1980 1.4395 5.1205 5.0952 1.3592 2.6805 1.5431 1.2529 1.8461 1.3613 1.4310 1.6832 3.6234 1.4963 4.4308 1.3458 1.2901 6.6368 3.8466 2.6140 2.2097 2.4514 1.5831 1.6200 3.7487 1.7228 1.1355 1.1129 1.1036 1.4523 1.7785 2.2594 2.3693 2.8202 1.3028 6.7926 1.9488 3.8655 1.2779 4.3635 4.4437 2.8235 2.0377 4.5909 3.5675 1.3093 2.0734 2.2846 3.0528 2.6799 2.9012 6.8542 6.9946 5.8251 3.5880 6.3485 5.2132 1.0593 1.0995 1.0901 1.0874 1.0863 1.0889 1.0880 1.0964 1.0995 1.0937 1.0904 1.0948 1.0997 1.0967 1.0746</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0005 0.0008 0.0042 0.0035 0.0047 0.0303 0.0268 0.0262 0.0590 0.0960 0.1597 0.1182 0.1943 0.2729 0.3121 0.2771 0.1542 0.2553 0.1991 0.8743 0.3091 0.3820 0.5729 0.6923 0.7411 0.9119 0.3331 1.0564 0.2787 1.4998 0.6523 1.4747 1.2980 1.1503 1.7906 1.8244 1.0389 1.4412 1.1079 0.5242 2.6762 1.1505 0.8295 0.5541 1.9775 2.1202 0.5840 1.1616 0.6746 0.5753 0.9388 0.6979 0.7722 0.9155 1.9778 0.8334 2.5703 0.7894 0.7608 3.9731 2.4370 1.7056 1.4716 1.6603 1.0956 1.1651 2.8251 1.3523 0.9310 0.9159 0.9178 1.2681 1.5702 2.0201 2.2269 2.7025 1.2789 6.9017 1.9841 4.0468 1.3446 4.8082 5.0980 3.2670 2.3697 5.3492 4.2241 1.6472 2.6350 2.9337 3.9815 3.5169 4.0789 9.8849 10.1700 8.7180 5.4056 9.6291 8.0495 5.4918 5.8823 6.2156 6.2342 6.2458 6.2635 6.3230 6.3910 6.4363 6.4251 6.4313 6.4893 6.5190 6.5408 8.0110</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0848 0.0164 0.1459 0.7834 0.5790 0.4996 3.0457 2.0232 1.4743 1.2435 1.5095 0.0631 1.1116 3.2917 0.2030 4.7712 0.5795 0.0030 0.0118 20.5460 0.0257 0.0261 0.4259 2.9893 9.0819 6.6736 50.2192 14.2825 4.1242 3.2298 37.1758 3.7911 1.5370 14.7476 0.2519 23.5285 0.3730 7.8885 2.6580 71.1548 16.0137 4.4959 41.3124 53.1042 3.8470 1.7255 45.6280 22.1167 0.9967 0.1582 0.0870 0.6083 0.3614 1.4627 0.8414 0.1571 35.5027 0.0055 3.5413 13.0331 1.8263 4.8593 5.5586 36.4464 0.7073 14.0913 71.7757 31.4403 0.6255 1.5682 1.0189 0.4761 6.2190 14.0691 0.9037 10.9339 2.2593 0.7302 5.1059 32.6521 0.8743 0.4136 131.6980 41.0869 17.3671 1.1208 163.2848 5.7992 8.3093 118.7456 413.6809 65.1238 333.3421 11.8191 22.0479 64.2473 56.3026 14.6833 15.4604 26.4550 9.7457 16.2192 10.2429 6.2819 16.6907 5.2215 56.9148 0.6551 21.1514 4.7587 2.6125 21.4199 30.0470 15.0882</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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