<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228239</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.37334"
                        y3="2.5596"
                        z3="-0.1412"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27055"
                        y3="-2.78934"
                        z3="0.45989"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.95805"
                        y3="-1.20341"
                        z3="-0.51634"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.26198"
                        y3="0.35176"
                        z3="-0.5458"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.25649"
                        y3="0.11576"
                        z3="0.10548"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.84253"
                        y3="-2.00315"
                        z3="-0.02516"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.78234"
                        y3="1.80307"
                        z3="-0.42908"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.98254"
                        y3="-0.46318"
                        z3="0.00049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.09283"
                        y3="0.59992"
                        z3="-0.33196"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.56877"
                        y3="-1.83757"
                        z3="0.17705"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.77546"
                        y3="-0.97223"
                        z3="-0.35843"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.21519"
                        y3="1.48097"
                        z3="-0.77292"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.08989"
                        y3="1.46937"
                        z3="-0.15901"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.49634"
                        y3="-0.58801"
                        z3="0.4294"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.41825"
                        y3="-3.36623"
                        z3="0.14769"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.65195"
                        y3="2.07574"
                        z3="0.54008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.05337"
                        y3="3.13321"
                        z3="1.08215"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.09311"
                        y3="1.08425"
                        z3="-1.33993"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.70919"
                        y3="2.2359"
                        z3="-1.42243"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.23008"
                        y3="-0.49631"
                        z3="-0.39319"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.29328"
                        y3="-1.67308"
                        z3="0.59002"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.95008"
                        y3="-0.18521"
                        z3="1.3542"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.61859"
                        y3="-4.12588"
                        z3="0.06367"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.89197"
                        y3="-3.46051"
                        z3="1.13963"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.18412"
                        y3="-3.56167"
                        z3="-0.62443"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.49214"
                        y3="1.56762"
                        z3="1.01551"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.36064"
                        y3="3.57201"
                        z3="2.02152"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.2027"
                        y3="3.63479"
                        z3="0.6323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C10H11ClN4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.58559999999989</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/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,8,9,10,13,11,1,7,5,6,4,2,3/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:28ClO1O1NNNN2C3C3C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;;s5;s4s7s8;s2s6s8;s3s4s6;s4;s1s5s7;s5;s6;s12;s16;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/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-31369.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=000228239.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228239</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 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 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="28">3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 12 12 12 14 14 14 15 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 10 11 9 11 12 8 13 14 10 11 15 9 13 9 10 16 18 19 20 21 22 23 24 25 17 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.6841 1.2159 1.2153 1.3938 1.4324 1.4951 1.4033 1.3892 1.462 1.4353 1.4298 1.4897 1.3901 1.3762 1.4256 1.4461 1.5061 1.1179 1.1171 1.1061 1.1155 1.1061 1.1062 1.1033 1.1049 1.3306 1.0909 1.0814 1.0852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">9 9 11 8 8 13 10 10 11 9 5 5 9 4 4 7 2 2 6 3 3 4 4 4 4 16 16 18 1 1 5 5 5 5 20 20 21 6 6 6 23 23 24 12 12 17 16 16 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 12 12 13 14 14 11 15 15 13 9 10 10 7 8 8 6 8 8 4 6 6 16 18 19 18 19 19 5 7 7 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">119.5345 120.5661 119.3036 106.1926 126.007 127.8004 126.2464 117.9829 115.7606 104.3407 106.0443 129.9942 123.9614 128.7184 120.639 110.6197 120.6638 127.3878 111.9483 120.5094 121.876 117.5842 110.5305 108.0423 108.0569 110.7678 111.7997 107.4974 122.5042 124.6932 112.8026 110.971 110.2284 110.9674 107.9672 108.6322 107.9691 109.8873 110.3917 110.4039 108.6628 109.0579 108.393 122.5851 114.7917 122.6217 123.2691 123.4433 113.2846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">11 11 12 12 9 9 12 12 9 9 9 11 11 11 13 13 14 14 8 8 14 14 8 8 8 13 13 13 11 11 15 15 10 10 15 15 10 10 10 11 11 11 13 13 9 9 5 5 10 10 5 5 9 9 4 4 18 18 19 19 12 12 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 9 9 11 11 11 11 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 13 13 9 9 9 9 10 10 10 10 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">7 8 7 8 3 6 3 6 16 18 19 16 18 19 9 10 9 10 1 7 1 7 20 21 22 20 21 22 2 8 2 8 3 4 3 4 23 24 25 23 24 25 4 8 1 5 4 7 4 7 2 6 2 6 17 26 17 26 17 26 27 28 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">178.5269 -3.3875 7.4379 -174.4766 -178.6581 3.3096 -7.4557 174.512 82.838 -155.8166 -39.79 -88.2715 33.0739 149.1005 -0.0687 179.8731 179.9039 -0.1544 -179.9613 -0.0209 0.0668 -179.9928 -119.3642 0.1939 119.7521 60.6024 -179.8395 -60.2813 -179.9311 0.1568 -1.1411 178.9468 -179.7485 -1.7448 1.438 179.4416 19.9648 -99.8708 140.2985 -161.1187 79.0456 -40.785 178.0949 -0.1453 -179.9585 0.1026 -178.2676 0.1365 1.7861 -179.8097 0.036 179.9408 179.9685 -0.1267 -94.5564 85.0052 145.7263 -34.7122 25.8587 -154.5798 -179.6985 0.9731 0.7741 -178.5543</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 42005 LenC2= 7476 LenP2D= 24644.</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= 200 RedAO= T EigKep= 1.37D-03 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 12 out of a maximum of 152</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="78">0.00075 0.00163 0.00463 0.00869 0.01002 0.01094 0.01282 0.01366 0.01426 0.01643 0.01656 0.01694 0.01893 0.02982 0.03000 0.03143 0.03917 0.04161 0.04927 0.05105 0.06346 0.07364 0.07407 0.07487 0.07762 0.09899 0.13057 0.14958 0.15459 0.15987 0.16003 0.16015 0.16032 0.16084 0.16141 0.16312 0.21251 0.22125 0.22294 0.24928 0.24978 0.24997 0.25000 0.25002 0.25008 0.25078 0.25225 0.25627 0.26676 0.30158 0.31812 0.31897 0.31936 0.32371 0.33019 0.33034 0.33051 0.33077 0.33284 0.33319 0.33951 0.34742 0.35444 0.35997 0.36799 0.36971 0.38467 0.39873 0.40756 0.41448 0.42496 0.44703 0.45759 0.47298 0.48495 0.60381 0.95125 0.97495</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.72931386D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00141561 0.00000188 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000179 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">3.35603 2.40309 2.38829 2.61712 2.67086 2.81935 2.66418 2.61575 2.78650 2.71933 2.69473 2.80013 2.62666 2.54693 2.65412 2.72329 2.86830 2.08607 2.08231 2.08391 2.07997 2.08397 2.07781 2.08264 2.08274 2.56077 2.07608 2.07083 2.07283 2.09023 2.11596 2.07579 1.83484 2.21229 2.23606 2.21588 2.05493 2.01233 1.80066 1.84042 2.28636 2.15635 2.20707 2.12477 1.95124 2.13092 2.21097 1.94130 2.12461 2.12090 2.03766 1.95559 1.85969 1.86877 1.92422 1.93604 1.91722 2.11495 2.17062 1.99761 1.92352 1.87806 1.92386 1.91604 1.90658 1.91567 1.87364 1.92007 1.92018 1.93043 1.92979 1.89001 2.15823 2.01806 2.10675 2.11927 2.12174 2.04217 -3.13816 -0.01296 0.05669 -3.10129 -3.12593 0.02038 -0.03637 3.10994 1.63607 -2.54122 -0.49037 -1.45269 0.65320 2.70405 0.00196 -3.12888 -3.14010 0.01224 -3.14050 -0.00194 0.00157 3.14012 -2.09716 -0.00835 2.08021 1.04386 3.13267 -1.06196 -3.13293 0.01049 -0.00232 3.14109 3.12598 -0.02032 -0.00486 3.13203 0.00136 -2.10021 2.10221 3.13324 1.03167 -1.04909 3.12692 0.00034 3.13946 0.00102 -3.12888 -0.00149 0.00298 3.13037 -0.01178 3.12789 -3.14094 -0.00128 -2.01234 1.14728 2.20280 -0.92077 0.07512 -3.04844 -3.11971 0.02581 0.00298 -3.13469</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">0.00006 -0.00020 -0.00020 0.00001 0.00002 0.00011 0.00001 -0.00003 0.00000 -0.00016 0.00003 0.00000 0.00006 -0.00001 0.00004 0.00009 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00006 0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00006 0.00000 0.00001 0.00004 0.00004 -0.00002 -0.00006 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00004 0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00007 -0.00001 0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00026 0.00003 0.00002 0.00002 -0.00006 0.00006 0.00002 -0.00004 -0.00001 -0.00010 -0.00004 0.00002 0.00010 -0.00006 -0.00003 0.00000 -0.00006 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00008 -0.00009 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 -0.00004 0.00000 0.00001 -0.00011 0.00010 -0.00007 0.00004 0.00003 -0.00001 0.00000 0.00006 -0.00007 0.00006 -0.00003 -0.00003 0.00002 -0.00013 0.00011 -0.00003 0.00001 0.00002 -0.00007 0.00004 -0.00010 0.00006 0.00002 0.00005 -0.00009 0.00006 0.00003 0.00002 -0.00006 -0.00009 0.00001 0.00004 0.00008 0.00001 0.00022 -0.00026 -0.00046 0.00044 0.00004 -0.00006 -0.00003 0.00009 -0.00002 0.00000 0.00002 -0.00050 -0.00018 -0.00035 -0.00004 0.00047 0.00018 0.00033 0.00004 -0.00017 -0.00012 -0.00009 -0.00003 0.00003 0.00006 -0.00109 -0.00088 -0.00063 -0.00042 0.00032 0.00139 -0.00016 0.00092 -0.00003 -0.00004 -0.00003 0.00054 0.00053 0.00054 0.00013 -0.00003 -0.00007 -0.00023 -0.00037 -0.00008 -0.00018 0.00012 0.00573 0.00615 0.00612 0.00555 0.00597 0.00594 0.00056 0.00027 0.00007 -0.00104 0.00026 0.00053 0.00007 0.00034 -0.00038 -0.00021 -0.00014 0.00004 -0.00028 -0.00032 -0.00033 -0.00037 -0.00044 -0.00048 -0.00001 -0.00007 0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">0.00001 -0.00018 -0.00018 0.00000 0.00008 0.00028 0.00000 -0.00004 0.00003 -0.00031 0.00009 -0.00003 0.00003 0.00000 0.00013 0.00021 0.00004 -0.00003 0.00005 0.00001 0.00000 0.00002 0.00008 -0.00003 0.00001 -0.00008 -0.00001 0.00001 -0.00002 0.00000 -0.00014 0.00012 -0.00008 -0.00010 0.00018 0.00004 0.00002 -0.00005 -0.00009 0.00002 0.00005 -0.00007 0.00003 -0.00003 0.00000 -0.00001 -0.00005 0.00006 -0.00002 0.00002 0.00000 -0.00017 -0.00026 0.00010 0.00021 0.00027 -0.00017 -0.00018 0.00002 0.00015 0.00011 0.00007 0.00013 -0.00009 -0.00012 -0.00010 -0.00003 -0.00005 0.00010 0.00018 -0.00015 -0.00004 0.00002 -0.00028 0.00026 0.00027 0.00003 -0.00029 -0.00041 -0.00042 0.00007 0.00006 0.00005 0.00024 -0.00043 -0.00024 -0.00102 -0.00103 -0.00132 -0.00054 -0.00055 -0.00084 -0.00028 -0.00006 -0.00008 0.00013 -0.00002 0.00023 -0.00022 0.00004 -0.00091 -0.00091 -0.00091 -0.00067 -0.00067 -0.00068 -0.00013 -0.00062 0.00042 -0.00006 0.00050 0.00031 -0.00004 -0.00023 -0.00244 -0.00261 -0.00259 -0.00196 -0.00212 -0.00210 -0.00011 -0.00011 0.00018 -0.00008 0.00025 0.00025 0.00006 0.00006 -0.00034 0.00017 -0.00010 0.00042 0.00019 0.00019 0.00049 0.00050 0.00039 0.00039 -0.00007 0.00005 -0.00008 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">0.00027 -0.00015 -0.00016 0.00001 0.00002 0.00034 0.00002 -0.00008 0.00002 -0.00042 0.00005 -0.00001 0.00013 -0.00006 0.00010 0.00020 -0.00002 0.00000 0.00005 0.00001 0.00002 0.00002 0.00006 0.00005 -0.00007 -0.00011 -0.00003 -0.00002 -0.00005 0.00004 -0.00018 0.00011 -0.00007 -0.00021 0.00028 -0.00003 0.00006 -0.00002 -0.00010 0.00002 0.00011 -0.00014 0.00009 -0.00006 -0.00003 0.00001 -0.00018 0.00017 -0.00005 0.00003 0.00002 -0.00023 -0.00022 -0.00001 0.00027 0.00029 -0.00013 -0.00026 0.00008 0.00018 0.00013 0.00001 0.00004 -0.00008 -0.00008 -0.00002 -0.00002 0.00017 -0.00016 -0.00028 0.00029 0.00000 -0.00004 -0.00031 0.00035 0.00024 0.00002 -0.00027 -0.00091 -0.00060 -0.00028 0.00003 0.00052 0.00042 -0.00010 -0.00020 -0.00119 -0.00114 -0.00141 -0.00056 -0.00052 -0.00078 -0.00137 -0.00094 -0.00071 -0.00029 0.00030 0.00163 -0.00037 0.00096 -0.00093 -0.00095 -0.00094 -0.00013 -0.00014 -0.00014 0.00001 -0.00065 0.00036 -0.00029 0.00013 0.00023 -0.00021 -0.00011 0.00328 0.00354 0.00353 0.00359 0.00385 0.00384 0.00045 0.00016 0.00025 -0.00113 0.00052 0.00078 0.00013 0.00040 -0.00073 -0.00004 -0.00023 0.00045 -0.00009 -0.00013 0.00017 0.00012 -0.00005 -0.00009 -0.00008 -0.00002 -0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">3.35630 2.40294 2.38813 2.61713 2.67088 2.81969 2.66420 2.61567 2.78652 2.71891 2.69478 2.80012 2.62680 2.54687 2.65422 2.72349 2.86828 2.08607 2.08236 2.08392 2.07999 2.08399 2.07786 2.08269 2.08267 2.56067 2.07605 2.07081 2.07278 2.09027 2.11579 2.07590 1.83477 2.21207 2.23634 2.21585 2.05498 2.01231 1.80056 1.84044 2.28648 2.15622 2.20716 2.12471 1.95122 2.13093 2.21079 1.94146 2.12456 2.12094 2.03768 1.95535 1.85947 1.86877 1.92448 1.93633 1.91710 2.11469 2.17070 1.99779 1.92365 1.87807 1.92390 1.91596 1.90650 1.91565 1.87362 1.92024 1.92002 1.93015 1.93008 1.89001 2.15819 2.01775 2.10710 2.11951 2.12177 2.04190 -3.13907 -0.01356 0.05641 -3.10127 -3.12541 0.02080 -0.03648 3.10973 1.63488 -2.54236 -0.49178 -1.45325 0.65268 2.70327 0.00059 -3.12983 -3.14081 0.01196 -3.14020 -0.00032 0.00119 3.14108 -2.09809 -0.00930 2.07927 1.04373 3.13253 -1.06209 -3.13292 0.00984 -0.00196 3.14080 3.12611 -0.02009 -0.00507 3.13192 0.00464 -2.09667 2.10574 3.13683 1.03552 -1.04525 3.12737 0.00051 3.13972 -0.00011 -3.12837 -0.00071 0.00311 3.13077 -0.01251 3.12785 -3.14118 -0.00082 -2.01242 1.14715 2.20296 -0.92065 0.07507 -3.04854 -3.11979 0.02578 0.00294 -3.13467</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">0.000201 0.000038 0.006221 0.001416</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.043884e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 12 12 12 14 14 14 15 15 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 10 11 9 11 12 8 13 14 10 11 15 9 13 9 10 16 18 19 20 21 22 23 24 25 17 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7759 1.2717 1.2638 1.3849 1.4134 1.4919 1.4098 1.3842 1.4746 1.439 1.426 1.4818 1.39 1.3478 1.4045 1.4411 1.5178 1.1039 1.1019 1.1028 1.1007 1.1028 1.0995 1.1021 1.1021 1.3551 1.0986 1.0958 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">9 9 11 8 8 13 10 10 11 9 5 5 9 4 4 7 2 2 6 3 3 4 4 4 4 16 16 18 1 1 5 5 5 5 20 20 21 6 6 6 23 23 24 12 12 17 16 16 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 12 12 13 14 14 11 15 15 13 9 10 10 7 8 8 6 8 8 4 6 6 16 18 19 18 19 19 5 7 7 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">119.7614 121.2358 118.9338 105.1287 126.7547 128.1166 126.9605 117.7387 115.2981 103.1701 105.4483 130.999 123.5498 126.4559 121.7404 111.7981 122.0926 126.6793 111.2281 121.7313 121.5188 116.7493 112.0469 106.5524 107.0729 110.2496 110.9267 109.8489 121.1779 124.3672 114.4547 110.2095 107.6049 110.2291 109.7809 109.239 109.7596 107.3516 110.0119 110.0182 110.6053 110.5686 108.2895 123.6577 115.6263 120.7079 121.4251 121.567 117.0076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">11 11 12 12 9 9 12 12 9 9 9 11 11 11 13 13 14 14 8 8 14 14 8 8 8 13 13 13 11 11 15 15 10 10 15 15 10 10 10 11 11 11 13 13 9 9 5 5 10 10 5 5 9 9 4 4 18 18 19 19 12 12 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 9 9 11 11 11 11 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 13 13 9 9 9 9 10 10 10 10 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">7 8 7 8 3 6 3 6 16 18 19 16 18 19 9 10 9 10 1 7 1 7 20 21 22 20 21 22 2 8 2 8 3 4 3 4 23 24 25 23 24 25 4 8 1 5 4 7 4 7 2 6 2 6 17 26 17 26 17 26 27 28 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-179.8033 -0.7426 3.2483 -177.6911 -179.1028 1.1675 -2.0841 178.1862 93.7402 -145.6012 -28.0961 -83.233 37.4257 154.9308 0.1125 -179.2719 -179.9142 0.7015 -179.9374 -0.1114 0.0897 179.9158 -120.1583 -0.4784 119.187 59.8089 179.4888 -60.8457 -179.5035 0.6008 -0.1332 179.9712 179.1053 -1.1643 -0.2783 179.452 0.0777 -120.3332 120.4478 179.5213 59.1104 -60.1087 179.1594 0.0197 179.878 0.0583 -179.2717 -0.0854 0.1707 179.3571 -0.675 179.2148 -179.9629 -0.0731 -115.2983 65.7345 126.2109 -52.7563 4.3042 -174.6629 -178.7463 1.4787 0.1705</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.373338"
                                 y3="2.559598"
                                 z3="-0.141195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.270547"
                                 y3="-2.789343"
                                 z3="0.459892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.95805"
                                 y3="-1.203406"
                                 z3="-0.51634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.261975"
                                 y3="0.351755"
                                 z3="-0.5458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.256492"
                                 y3="0.115758"
                                 z3="0.105481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.842527"
                                 y3="-2.003149"
                                 z3="-0.025155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.782341"
                                 y3="1.80307"
                                 z3="-0.429082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.982538"
                                 y3="-0.463175"
                                 z3="0.000491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.092831"
                                 y3="0.59992"
                                 z3="-0.331963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.56877"
                                 y3="-1.837574"
                                 z3="0.17705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.775464"
                                 y3="-0.972225"
                                 z3="-0.358425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.215188"
                                 y3="1.480972"
                                 z3="-0.772922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.089891"
                                 y3="1.469372"
                                 z3="-0.159009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.49634"
                                 y3="-0.58801"
                                 z3="0.429395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.418252"
                                 y3="-3.366225"
                                 z3="0.147685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.651947"
                                 y3="2.075739"
                                 z3="0.540077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.053373"
                                 y3="3.133209"
                                 z3="1.082154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.093106"
                                 y3="1.084252"
                                 z3="-1.33993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.709187"
                                 y3="2.235904"
                                 z3="-1.422434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.230081"
                                 y3="-0.496314"
                                 z3="-0.393186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.293283"
                                 y3="-1.673077"
                                 z3="0.59002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.950077"
                                 y3="-0.185213"
                                 z3="1.354203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.61859"
                                 y3="-4.125883"
                                 z3="0.063671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.891971"
                                 y3="-3.460506"
                                 z3="1.139626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.184115"
                                 y3="-3.561669"
                                 z3="-0.624426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.492139"
                                 y3="1.567622"
                                 z3="1.015506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.360643"
                                 y3="3.572006"
                                 z3="2.021521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.202702"
                                 y3="3.634794"
                                 z3="0.632295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11ClN4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.58559999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,8,9,10,13,11,1,7,5,6,4,2,3/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:28ClO1O1NNNN2C3C3C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;;s5;s4s7s8;s2s6s8;s3s4s6;s4;s1s5s7;s5;s6;s12;s16;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">11  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">12  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">13  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">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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">15  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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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">17  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">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="200">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="200">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">0.74383 1.22402 0.97477 1.00874 1.10509 0.88746 1.79142 1.79456 1.80259 0.22720 0.22697 0.22704 0.79079 0.83054 0.92471 0.66754 0.74004 0.93344 1.13241 0.85927 0.96673 0.84575 1.21706 1.15322 1.05084 0.36277 0.28889 0.37039 1.13242 0.85926 0.96873 0.83764 1.06318 1.28594 1.07213 0.21408 0.41037 0.38310 1.15919 0.83100 0.82278 0.72882 0.96088 0.96136 1.16149 0.04880 0.08074 0.41419 1.15919 0.83101 0.83017 0.69500 0.99193 0.97253 1.11957 0.08695 0.05367 0.37954 1.15927 0.83098 0.82634 0.72838 0.96607 0.95853 1.13961 0.07097 0.13340 0.42339 1.15980 0.83027 0.88358 0.77397 0.90160 1.08133 0.92375 -0.05754 0.22877 0.30658 1.17414 0.81407 0.74431 0.35929 0.80277 0.92058 0.92591 -0.06506 -0.03005 0.23660 1.17426 0.81410 0.76436 0.31549 0.86059 0.88545 0.84550 -0.05385 0.05020 0.19885 1.17441 0.81396 0.78905 0.16578 0.84261 0.91337 0.78697 0.08173 0.09796 0.14923 1.17438 0.81438 0.78718 0.14753 0.87303 0.84630 0.80826 0.05165 0.13088 0.15154 1.17431 0.81421 0.73408 0.69504 0.88231 0.83599 0.92213 0.15040 0.11773 0.12795 1.17425 0.81427 0.77097 0.42717 0.87421 0.81512 0.90264 0.05803 0.12951 0.22808 1.17420 0.81441 0.73105 0.73221 0.80766 0.94268 0.95326 0.10718 0.19365 0.19556 1.17424 0.81438 0.73393 0.70244 0.94996 0.77483 0.96172 0.17248 0.09983 0.21823 1.17444 0.81414 0.76090 0.43111 0.86661 0.87493 0.85510 0.14645 0.08697 0.02653 1.17444 0.81422 0.75954 0.58483 0.86322 0.86646 0.89730 0.20564 0.16286 0.22952 0.50177 0.24972 0.50401 0.25736 0.50732 0.24348 0.49424 0.20297 0.50732 0.24336 0.50258 0.23300 0.50961 0.24287 0.50532 0.23748 0.51630 0.23756 0.51952 0.25960 0.51470 0.24194</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4152 0.4969 0.5874</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5348</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.6540 -110.0734 -103.9255</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0942 0.9667 2.1550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2303 -5.1891 0.9588 -0.0942 0.9667 2.1550</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.1648 -64.8021 5.4114 44.8194 -5.1555 13.6025 24.0322 -14.9297 4.4719 -5.6390</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3015.3946 -2527.1425 -265.9582 239.7576 37.4989 75.1191 44.2784 26.7044 3.5283 -964.7934 -535.4008 -455.5103 -4.5840 31.0299 76.6973</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="-3.528722"
                                 y3="2.501019"
                                 z3="-0.216127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.314742"
                                 y3="-2.902916"
                                 z3="0.428952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.984357"
                                 y3="-1.134889"
                                 z3="-0.39714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.184769"
                                 y3="0.359635"
                                 z3="-0.437445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.332061"
                                 y3="0.030185"
                                 z3="0.063479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.834231"
                                 y3="-1.99245"
                                 z3="-0.001458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.872446"
                                 y3="1.739779"
                                 z3="-0.409727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.040229"
                                 y3="-0.53107"
                                 z3="0.00208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.179936"
                                 y3="0.540899"
                                 z3="-0.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.591057"
                                 y3="-1.890248"
                                 z3="0.168376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.742365"
                                 y3="-0.930014"
                                 z3="-0.284242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.094872"
                                 y3="1.513722"
                                 z3="-0.693704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.152612"
                                 y3="1.378653"
                                 z3="-0.192311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.591972"
                                 y3="-0.683728"
                                 z3="0.341435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.451367"
                                 y3="-3.332106"
                                 z3="0.140268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.689388"
                                 y3="2.066223"
                                 z3="0.58892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.436355"
                                 y3="3.311981"
                                 z3="1.058352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.895344"
                                 y3="1.141824"
                                 z3="-1.356675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.503199"
                                 y3="2.282471"
                                 z3="-1.216346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.287649"
                                 y3="-0.57318"
                                 z3="-0.507029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.347137"
                                 y3="-1.747004"
                                 z3="0.486288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.064485"
                                 y3="-0.282346"
                                 z3="1.253448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.643163"
                                 y3="-4.043561"
                                 z3="0.362973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.193765"
                                 y3="-3.321102"
                                 z3="0.954712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.966342"
                                 y3="-3.610954"
                                 z3="-0.793412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.36993"
                                 y3="1.391682"
                                 z3="1.126328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.901826"
                                 y3="3.681018"
                                 z3="1.979223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.754476"
                                 y3="3.994679"
                                 z3="0.536681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11ClN4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.58559999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,8,9,10,13,11,1,7,5,6,4,2,3/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:28ClO1O1NNNN2C3C3C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;;s5;s4s7s8;s2s6s8;s3s4s6;s4;s1s5s7;s5;s6;s12;s16;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.875402 0.000000 7.461420 4.721292 0.000000 5.181844 4.200290 2.339603 0.000000 2.759565 3.125955 5.462039 3.567570 0.000000 6.266794 2.373244 2.348408 2.417698 3.757748 0.000000 2.769976 4.738525 4.810281 2.477438 2.297195 4.124192 0.000000 3.928584 2.425537 4.089165 2.436628 1.409825 2.376814 2.313977 0.000000 3.880904 3.695917 3.582348 1.384920 2.239440 2.743675 1.389971 1.404498 0.000000 5.297258 1.271658 3.697833 2.929599 2.594256 1.439005 3.686526 1.441102 2.507307 0.000000 6.289753 3.707680 1.263829 1.413357 4.200457 1.425989 3.739088 2.825592 2.420503 2.563547 0.000000 5.729541 5.691442 2.809676 1.491936 4.729898 3.789678 2.989435 3.807118 2.507347 4.420906 2.502752 0.000000 1.775937 4.406793 5.722613 3.498085 1.384194 4.507992 1.347778 2.218609 2.145272 3.640640 4.528713 4.279107 0.000000 3.233805 3.180916 6.633034 4.951012 1.474554 4.628347 3.719334 2.578732 3.679164 3.239001 5.376549 6.183889 2.571003 0.000000 7.678128 2.814054 2.732513 3.746168 5.062136 1.481763 5.605944 3.751393 4.224170 2.500248 2.456610 4.958997 5.940582 5.699968 0.000000 6.285065 6.383650 3.362505 2.495946 5.443940 4.501442 3.713560 4.582615 3.365464 5.156728 3.261396 1.517838 4.952579 6.861411 5.556612 0.000000 6.153381 7.286413 4.710989 3.538393 5.873478 5.641541 3.946548 5.288799 4.041416 6.084445 4.503188 2.533781 5.134251 7.267764 6.779157 1.355103 0.000000 6.664599 6.105179 2.472257 2.093531 5.529768 3.988543 3.930713 4.487040 3.311089 4.865618 2.602304 1.103900 5.185913 6.949927 4.933757 2.163856 3.279116 0.000000 5.135020 6.126666 3.813565 2.098900 4.628170 4.494265 2.566874 3.983667 2.594275 4.869800 3.353517 1.101910 3.902626 6.098015 5.776379 2.170897 2.665506 1.805224 0.000000 3.179827 3.891260 7.294496 5.551788 2.124584 5.338875 4.125876 3.287355 4.261809 3.981913 6.044670 6.717632 2.909825 1.102759 6.400544 7.539668 7.921940 7.433608 6.495521 0.000000 4.309531 2.338814 6.422068 5.082262 2.089868 4.216868 4.368591 2.652315 3.982859 2.778050 5.211931 6.452920 3.414252 1.100673 5.065365 7.140789 7.705152 7.121124 6.531569 1.802527 0.000000 3.192776 3.886936 7.289544 5.552111 2.124853 5.338227 4.128468 3.282364 4.259050 3.978371 6.041811 6.704844 2.916230 1.102790 6.400377 7.181377 7.430893 7.568370 6.608879 1.798239 1.802316 0.000000 7.782770 2.266895 3.810425 4.508008 5.053421 2.091978 6.028362 3.911731 4.702854 2.489563 3.364715 5.840156 6.125773 5.406043 1.099527 6.447290 7.602834 5.909123 6.576670 6.092073 4.605635 6.091111 0.000000 8.247109 3.572244 2.689250 4.062511 5.701624 2.127889 6.072549 4.376129 4.700065 3.228142 2.730580 5.109068 6.503410 6.388004 1.102086 5.422427 6.638326 5.074685 6.049000 7.190027 5.779170 6.963403 1.810102 0.000000 8.239248 3.572255 2.706341 4.062406 5.698107 2.128009 6.069289 4.376981 4.701186 3.228956 2.738039 5.127257 6.497945 6.383681 1.102141 5.887612 7.181711 4.875368 5.926705 6.958627 5.774514 7.186108 1.809745 1.786525 0.000000 7.115069 6.393438 2.975430 2.878443 5.957853 4.376531 4.525306 4.940690 3.914337 5.232414 3.166851 2.225575 5.677803 7.306946 5.193011 1.098613 2.136289 2.540269 3.125110 8.072611 7.441773 7.621618 6.128608 4.860365 5.539118 0.000000 6.896659 7.970632 5.370930 4.451984 6.662749 6.355021 4.870382 6.098408 4.948941 6.820441 5.265857 3.534528 5.963538 7.993921 7.393882 2.141410 1.095836 4.192346 3.758159 8.715974 8.410815 8.047639 8.208712 7.112008 7.857194 2.487491 0.000000 5.541653 7.550399 5.356968 3.806184 5.713222 6.081296 3.589009 5.345894 4.043329 6.345829 4.992661 2.790137 4.758189 7.107047 7.343759 2.143766 1.096894 3.609038 2.463311 7.646041 7.680880 7.257204 8.116557 7.340870 7.723969 3.119771 1.869685 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5273893 0.3562182 0.2223955</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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 42005 LenC2= 7432 LenP2D= 24444.</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= 200 RedAO= T EigKep= 1.39D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28.</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">-1215.74524493067</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.71033996685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.034904963827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.52930715696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.818967190110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04957636146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.520269204500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.08032090043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030744538974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.12744546639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047124565959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13026950508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002824038695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13091988857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000650383482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13098405102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064162457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13099766141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013610389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13106130489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063643476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13106081009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000494804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13106166167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000851588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13106180335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13106187589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13106188081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13106188093</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">-1216.13106188098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.13106188097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1216.13106188</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.211866180189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.535617678371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.768328885478e+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=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   939524096 MDV=   737368041</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368041 LenY=   737327600</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=  20100 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">-9.50202823e-01 1.95494971e-01 2.31118314e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034091694 0.029274509 0.000487004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048997540 -0.059996392 0.018864078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066259337 -0.013963000 -0.006286057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009279637 -0.000928936 0.001802300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004391668 0.002362903 -0.000965831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005483323 0.003801849 -0.002665770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009279426 -0.001160029 0.001173183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014159053 0.009479132 -0.003867281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014424452 -0.015161936 0.003544990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039067328 0.051627112 -0.015783272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056615263 0.016198137 0.001926796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001529321 -0.001958569 -0.016871893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052835127 -0.030412774 -0.003196048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011380883 -0.011032682 0.003837666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000650598 -0.002508525 -0.002460715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010360763 -0.014496777 -0.011162085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009260183 0.021206730 0.011866773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008513148 0.000001649 0.005474687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000680608 -0.006371170 0.007098372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001370102 0.001365620 0.000574370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003070340 0.010003439 -0.002312845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064359 0.001031316 -0.001409258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356361 0.006478533 0.000850190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000583894 0.000439689 0.000375389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001476704 0.003855221 0.001573741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003208516 -0.000617451 0.004912779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006099266 0.000872025 0.010565760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005837117 0.000610377 -0.007947022</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066259337</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018257912</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14739795781</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14745652984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058572037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14758139867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124868830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14757377225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007626419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14758237164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008599382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14758248327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14758261593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14758262821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14758262912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14758262916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14758262917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1216.14758263</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.211471586757e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.509477977658e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.755371858879e+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=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   939524096 MDV=   737368041</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368041 LenY=   737327600</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=  20100 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">
                  <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="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-100.747409 -18.757529 -18.752783 -14.102430 -14.075638 -14.068814 -14.031151 -10.049001 -10.038642 -10.032288 -10.001151 -9.969538 -9.956691 -9.950800 -9.929920 -9.914948 -9.903481 -9.226275 -7.052639 -7.037992 -7.037426 -0.999719 -0.983581 -0.963462 -0.906787 -0.869255 -0.853834 -0.822749 -0.741166 -0.716613 -0.684531 -0.668353 -0.649051 -0.609491 -0.597208 -0.554108 -0.543422 -0.514764 -0.501397 -0.473815 -0.466207 -0.448086 -0.440108 -0.429019 -0.420946 -0.416393 -0.402430 -0.391437 -0.388783 -0.379572 -0.376646 -0.366797 -0.361147 -0.351952 -0.343698 -0.330636 -0.318535 -0.310652 -0.292610 -0.268120 -0.259430 -0.249253 -0.241405 -0.239634 -0.224621 -0.207348 -0.083918 -0.041644 -0.040802 -0.036185 -0.026731 0.056035 0.065552 0.070556 0.083271 0.086176 0.098451 0.104409 0.111159 0.120411 0.128733 0.135584 0.139507 0.148356 0.151164 0.161886 0.172223 0.173892 0.178256 0.187630 0.192976 0.207570 0.209700 0.211058 0.219918 0.228237 0.243975 0.249284 0.261254 0.263612 0.270473 0.276007 0.284139 0.293886 0.296205 0.298785 0.308476 0.315903 0.327915 0.336710 0.342111 0.355865 0.360160 0.362508 0.375032 0.380517 0.400286 0.413770 0.422703 0.431966 0.453654 0.465680 0.476017 0.481295 0.489009 0.499912 0.520449 0.522292 0.547891 0.563805 0.568826 0.580045 0.592553 0.621988 0.627559 0.638081 0.672860 0.686629 0.696680 0.701919 0.709408 0.737793 0.762639 0.780785 0.794487 0.807131 0.816179 0.837301 0.847875 0.875549 0.880681 0.890787 0.918084 0.938871 0.950170 0.966020 0.986009 1.039581 1.044168 1.050987 1.059544 1.069565 1.077719 1.101759 1.128394 1.147760 1.158611 1.172352 1.182726 1.228660 1.245032 1.298180 1.348137 1.412737 1.429319 1.471249 1.525547 1.698923 1.706214 5.840471 5.864022 5.874298 8.833656 22.293669 22.378739 22.402393 22.440167 22.520658 22.553378 22.574579 22.590739 22.676231 22.690003 31.451559 31.473455 31.498961 31.537686 41.549326 41.554068 217.747663</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">137.016796 29.117564 29.117369 22.045396 22.044413 22.045633 22.046404 15.958771 15.955925 15.956720 15.952858 15.951529 15.956941 15.957667 15.956957 15.956803 15.956852 21.398365 20.478321 20.498234 20.498614 1.968043 2.101782 2.522295 2.194166 2.203785 2.077105 2.722159 1.755726 1.738094 1.736496 1.708359 1.704514 1.879149 1.783283 1.740319 1.609401 1.399503 1.764507 1.424871 1.194274 1.774689 1.197635 1.770762 1.554275 1.495057 1.314207 1.233908 1.456259 2.096216 1.768226 1.407316 1.443427 1.642459 1.354873 1.664706 1.500516 2.426405 1.721632 1.953594 1.897746 2.120239 2.040790 1.405685 2.447320 1.951889 2.091076 3.011318 1.843036 1.804406 2.131166 1.889164 2.296055 1.914377 1.558547 1.802842 1.422382 1.418629 1.152220 1.241941 1.847669 1.503522 2.093056 1.503719 1.122300 1.760224 0.961473 1.463006 1.556942 1.525430 1.420491 1.109551 1.402449 1.565061 1.347290 1.767666 1.596771 1.796312 1.653260 1.725347 1.644854 1.779920 1.948164 1.819670 1.889608 1.424014 1.472422 2.120318 2.020587 1.776652 2.020560 1.783326 1.932526 2.030474 1.644683 2.112733 2.522540 2.158558 2.566149 1.831667 2.248176 2.547937 2.150042 2.396945 1.834936 2.191312 3.087658 3.071696 1.601693 2.770278 2.568807 2.258509 2.819750 2.464053 2.211916 2.375185 2.354502 2.847611 2.895742 2.463029 2.677249 2.617822 2.717862 2.641391 2.643687 2.603093 2.833017 2.760358 2.878824 3.045126 2.739277 2.794217 2.988631 2.895821 2.810958 2.829349 2.629450 2.768822 2.783043 2.628258 2.754551 2.752489 2.621664 2.622689 2.881644 3.556691 2.866956 2.758139 2.850319 3.034616 2.881771 2.872968 3.074283 3.880525 4.112191 4.045314 4.199312 5.169872 5.204972 16.513504 16.581368 16.511242 34.904962 57.402591 57.404008 57.395631 57.398190 57.392387 57.395845 57.394895 57.400202 57.394628 57.397581 80.072442 80.073243 80.071329 80.069530 105.843180 105.843384 562.010710</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.211471586757D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2721.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 00:05:29 2018</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.099260 -0.247316 -0.226823 -0.169258 -0.119558 -0.236936 -0.032121 0.117438 0.145046 0.184930 0.214869 -0.454144 -0.194254 -0.651853 -0.602032 -0.037181 -0.558028 0.248513 0.238630 0.249192 0.302792 0.249316 0.264417 0.247521 0.257201 0.246141 0.220871 0.243364</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.06881 -14.03115 -10.04900 -10.03864 -10.03229 -10.00115 -9.96954 -9.95669 -9.95080 -9.92992 -9.91495 -9.90348 -9.22628 -7.05264 -7.03799 -7.03743 -0.99972 -0.98358 -0.96346 -0.90679 -0.86925 -0.85383 -0.82275 -0.74117 -0.71661 -0.68453 -0.66835 -0.64905 -0.60949 -0.59721 -0.55411 -0.54342 -0.51476 -0.50140 -0.47381 -0.46621 -0.44809 -0.44011 -0.42902 -0.42095 -0.41639 -0.40243 -0.39144 -0.38878 -0.37957 -0.37665 -0.36680 -0.36115 -0.35195 -0.34370 -0.33064 -0.31854 -0.31065 -0.29261 -0.26812 -0.25943 -0.24925 -0.24140 -0.23963 -0.22462 -0.20735</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.08392 -0.04164 -0.04080 -0.03618 -0.02673 0.05604 0.06555 0.07056 0.08327 0.08618 0.09845 0.10441 0.11116 0.12041 0.12873 0.13558 0.13951 0.14836 0.15116 0.16189 0.17222 0.17389 0.17826 0.18763 0.19298 0.20757 0.20970 0.21106 0.21992 0.22824 0.24397 0.24928 0.26125 0.26361 0.27047 0.27601 0.28414 0.29389 0.29621 0.29879 0.30848 0.31590 0.32791 0.33671 0.34211 0.35587 0.36016 0.36251 0.37503 0.38052 0.40029 0.41377 0.42270 0.43197 0.45365 0.46568 0.47602 0.48130 0.48901 0.49991 0.52045 0.52229 0.54789 0.56381 0.56883 0.58004 0.59255 0.62199 0.62756 0.63808 0.67286 0.68663 0.69668 0.70192 0.70941 0.73779 0.76264 0.78079 0.79449 0.80713 0.81618 0.83730 0.84787 0.87555 0.88068 0.89079 0.91808 0.93887 0.95017 0.96602 0.98601 1.03958 1.04417 1.05099 1.05954 1.06956 1.07772 1.10176 1.12839 1.14776 1.15861 1.17235 1.18273 1.22866 1.24503 1.29818 1.34814 1.41274 1.42932 1.47125 1.52555 1.69892 1.70621 5.84047 5.86402 5.87430 8.83366 22.29367 22.37874 22.40239 22.44017 22.52066 22.55338 22.57458 22.59074 22.67623 22.69000 31.45156 31.47345 31.49896 31.53769 41.54933 41.55407 217.74766</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-100.74741 -18.75753 -18.75278 -14.10243 -14.07564 -14.06881 -14.03115 -10.04900 -10.03864 -10.03229 -10.00115 -9.96954 -9.95669 -9.95080 -9.92992 -9.91495 -9.90348 -9.22628 -7.05264 -7.03799 -7.03743 -0.99972 -0.98358 -0.96346 -0.90679 -0.86925 -0.85383 -0.82275 -0.74117 -0.71661 -0.68453 -0.66835 -0.64905 -0.60949 -0.59721 -0.55411 -0.54342 -0.51476 -0.50140 -0.47381 -0.46621 -0.44809 -0.44011 -0.42902 -0.42095 -0.41639 -0.40243 -0.39144 -0.38878 -0.37957 -0.37665 -0.36680 -0.36115 -0.35195 -0.34370 -0.33064 -0.31854 -0.31065 -0.29261 -0.26812 -0.25943 -0.24925 -0.24140 -0.23963 -0.22462 -0.20735 -0.08392 -0.04164 -0.04080 -0.03618 -0.02673 0.05604 0.06555 0.07056 0.08327 0.08618 0.09845 0.10441 0.11116 0.12041 0.12873 0.13558 0.13951 0.14836 0.15116 0.16189 0.17222 0.17389 0.17826 0.18763 0.19298 0.20757 0.20970 0.21106 0.21992 0.22824 0.24397 0.24928 0.26125 0.26361 0.27047 0.27601 0.28414 0.29389 0.29621 0.29879 0.30848 0.31590 0.32791 0.33671 0.34211 0.35587 0.36016 0.36251 0.37503 0.38052 0.40029 0.41377 0.42270 0.43197 0.45365 0.46568 0.47602 0.48130 0.48901 0.49991 0.52045 0.52229 0.54789 0.56381 0.56883 0.58004 0.59255 0.62199 0.62756 0.63808 0.67286 0.68663 0.69668 0.70192 0.70941 0.73779 0.76264 0.78079 0.79449 0.80713 0.81618 0.83730 0.84787 0.87555 0.88068 0.89079 0.91808 0.93887 0.95017 0.96602 0.98601 1.03958 1.04417 1.05099 1.05954 1.06956 1.07772 1.10176 1.12839 1.14776 1.15861 1.17235 1.18273 1.22866 1.24503 1.29818 1.34814 1.41274 1.42932 1.47125 1.52555 1.69892 1.70621 5.84047 5.86402 5.87430 8.83366 22.29367 22.37874 22.40239 22.44017 22.52066 22.55338 22.57458 22.59074 22.67623 22.69000 31.45156 31.47345 31.49896 31.53769 41.54933 41.55407 217.74766</array>
                        <matrix cols="200"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="200">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00151 0.00000 -0.00010 0.00223 -0.00291 -0.00084 -0.00258 -0.00019 0.00438 0.03046 0.00914 0.00557 0.00510 0.00577 0.00137 -0.00644 -0.00520 -0.00655 0.00669 0.00052 0.00218 0.00122 -0.00065 0.00654 -0.00101 0.00580 -0.00298 -0.00045 0.00001 0.00047 -0.00128 -0.00076 0.00018 -0.00002 0.00000 -0.00012 0.00000 0.00002 -0.00002 0.00049 0.00004 -0.00064 -0.00009 -0.00020 -0.00003 -0.00027 0.00004 0.00003 0.00009 -0.01116 0.00101 0.00029 -0.00010 0.00100 0.00022 0.00072 0.00012 0.00082 0.00158 -0.00199 -0.00091 -0.00049 0.00127 0.00194 -0.00172 0.00019 0.00007 0.00343 0.00060 0.00439 -0.00317 -0.00437 0.00067 -0.00226 0.00281 -0.00044 0.00156 0.00309 0.00203 -0.00081 -0.00056 -0.00146 0.00175 0.00051 -0.00345 0.00210 -0.00042 0.00044 0.00109 -0.00069 -0.00297 0.00010 0.00644 0.00393 0.00201 0.00202 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                           <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">5   N  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">6   N  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">7   N  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">8   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">9   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">10  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">11  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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">13  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">14  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">15  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">16  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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">0.74385 1.22398 0.97514 1.00898 1.10431 0.90081 1.79009 1.79431 1.80269 0.22778 0.22744 0.22735 0.76763 0.82152 0.92217 0.69195 0.77579 0.95282 1.13252 0.85918 0.97121 0.87047 1.19944 1.12515 1.05070 0.38032 0.30358 0.38922 1.13251 0.85918 0.97186 0.86280 1.02248 1.28935 1.07027 0.22809 0.42421 0.40081 1.15916 0.83102 0.82335 0.71634 0.96820 0.97180 1.15715 0.03596 0.08464 0.40740 1.15920 0.83100 0.83011 0.70168 0.98679 0.96932 1.12271 0.08893 0.04909 0.38530 1.15926 0.83098 0.82672 0.72557 0.96289 0.96723 1.13402 0.06623 0.12706 0.42453 1.15977 0.83029 0.88492 0.75955 0.91503 1.08103 0.92568 -0.06949 0.22093 0.30015 1.17413 0.81406 0.74643 0.34029 0.80387 0.92657 0.92585 -0.07035 -0.04184 0.23244 1.17423 0.81407 0.76580 0.29727 0.86332 0.89096 0.85375 -0.05389 0.05399 0.20135 1.17448 0.81398 0.78656 0.20409 0.83076 0.90119 0.77646 0.08552 0.09570 0.16191 1.17442 0.81439 0.78631 0.16108 0.86512 0.83815 0.80554 0.03977 0.13644 0.16329 1.17430 0.81419 0.73679 0.69282 0.89120 0.83519 0.92243 0.12644 0.10897 0.13271 1.17432 0.81424 0.76472 0.47304 0.86082 0.80337 0.88891 0.04645 0.12302 0.22040 1.17422 0.81438 0.73481 0.72942 0.79958 0.94170 0.95960 0.10361 0.18350 0.19477 1.17424 0.81434 0.73577 0.70449 0.95036 0.77753 0.96474 0.16280 0.09792 0.21879 1.17449 0.81416 0.76278 0.44127 0.81406 0.91549 0.84343 0.16710 0.04420 0.05414 1.17448 0.81427 0.75847 0.58965 0.81487 0.90739 0.87897 0.24347 0.12992 0.23981 0.50620 0.23922 0.50909 0.25429 0.50832 0.24094 0.50036 0.19752 0.50830 0.24025 0.50395 0.22702 0.50821 0.23939 0.50827 0.23965 0.51273 0.23684 0.51242 0.26921 0.51133 0.26226</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.041373 -0.281783 -0.261561 -0.155021 -0.124136 -0.224488 -0.007856 0.148549 0.139146 0.169360 0.215481 -0.435036 -0.169290 -0.635574 -0.600969 -0.031119 -0.551299 0.254582 0.236613 0.250739 0.302120 0.251448 0.269033 0.252392 0.252088 0.250431 0.218371 0.226406</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.93365918e-01 2.75012706e-01 1.30788138e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2707 0.6990 0.3324</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3990</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.7945 -111.0908 -103.9030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1698 1.5131 1.9559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1349 -5.1614 2.0264 1.1698 1.5131 1.9559</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.5718 -44.2938 2.8729 57.2145 -6.6238 15.0825 29.1049 -14.2043 2.5560 -3.0382</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3245.6173 -2558.6852 -249.3943 195.7094 2.0956 52.0237 41.4470 -19.6610 8.4076 -1002.3857 -558.7991 -460.7611 7.8285 20.7241 63.5142</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1216.1475826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.589E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.48E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3307517,-3.8373408,1.506589,0.8696813,1.1249362,1.4541421</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11Cl1N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8933659 0.2750127 0.1307881</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.52872167"
                        y3="2.50101935"
                        z3="-0.21612708">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000064501 0.000016616 0.000005860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000102304 0.000174119 -0.000020929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000191271 0.000044238 0.000017382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025052 -0.000123892 0.000004776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000095524 0.000077838 -0.000144078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000188555 -0.000029292 0.000064437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000062754 0.000043735 -0.000074495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000101810 0.000032844 0.000129510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000061467 0.000016802 -0.000025736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000135141 -0.000233152 -0.000029151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000203347 -0.000050674 -0.000028519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000091295 0.000139902 0.000030218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000155071 -0.000047719 0.000159025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000053133 -0.000018714 -0.000027806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000031272 0.000023492 -0.000028811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021959 0.000083552 0.000092426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014133 -0.000113429 -0.000054373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016592 -0.000006375 -0.000025094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011054 -0.000005272 -0.000039722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020641 -0.000013295 0.000010746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005648 -0.000015153 -0.000014291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003613 -0.000004124 0.000008796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011952 -0.000010998 0.000003144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002280 -0.000008007 0.000001638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004876 0.000008998 0.000005321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000019175 -0.000030559 -0.000043416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000029682 0.000038038 -0.000010944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000015465 0.000010481 0.000034087</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31474195"
                        y3="-2.90291605"
                        z3="0.42895217"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.98435735"
                        y3="-1.13488926"
                        z3="-0.39714042"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.18476922"
                        y3="0.35963484"
                        z3="-0.43744486"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.33206055"
                        y3="0.03018549"
                        z3="0.06347875"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.83423082"
                        y3="-1.99244996"
                        z3="-0.00145822"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.87244634"
                        y3="1.73977853"
                        z3="-0.40972655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.04022918"
                        y3="-0.53107017"
                        z3="0.00207955"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17993643"
                        y3="0.54089864"
                        z3="-0.28669993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.59105732"
                        y3="-1.89024836"
                        z3="0.16837586"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.74236546"
                        y3="-0.93001409"
                        z3="-0.28424221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.09487156"
                        y3="1.51372205"
                        z3="-0.69370369"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.152612"
                        y3="1.37865282"
                        z3="-0.19231099"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.59197177"
                        y3="-0.68372839"
                        z3="0.34143484"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.45136699"
                        y3="-3.33210576"
                        z3="0.14026835"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.68938806"
                        y3="2.06622296"
                        z3="0.58892018"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4363552"
                        y3="3.31198101"
                        z3="1.05835182"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.89534396"
                        y3="1.14182444"
                        z3="-1.35667495"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.50319882"
                        y3="2.28247079"
                        z3="-1.21634635"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.28764907"
                        y3="-0.57318009"
                        z3="-0.50702869"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3471372"
                        y3="-1.74700369"
                        z3="0.48628839"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.06448531"
                        y3="-0.28234607"
                        z3="1.25344815"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.64316268"
                        y3="-4.04356085"
                        z3="0.36297292"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.19376511"
                        y3="-3.32110164"
                        z3="0.95471161"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.96634233"
                        y3="-3.61095404"
                        z3="-0.79341156"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.3699298"
                        y3="1.39168179"
                        z3="1.12632849"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.90182563"
                        y3="3.68101848"
                        z3="1.97922339"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7544758"
                        y3="3.99467925"
                        z3="0.53668103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.58559999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,8,9,10,13,11,1,7,5,6,4,2,3/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:28ClO1O1NNNN2C3C3C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;;s5;s4s7s8;s2s6s8;s3s4s6;s4;s1s5s7;s5;s6;s12;s16;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228239</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11ClN4O2)]</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="-3.52872"
                        y3="2.50102"
                        z3="-0.21613"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31474"
                        y3="-2.90292"
                        z3="0.42895"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.98436"
                        y3="-1.13489"
                        z3="-0.39714"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.18477"
                        y3="0.35964"
                        z3="-0.43745"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.33206"
                        y3="0.03019"
                        z3="0.06348"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.83423"
                        y3="-1.99245"
                        z3="-0.00146"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.87245"
                        y3="1.73978"
                        z3="-0.40973"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.04023"
                        y3="-0.53107"
                        z3="0.00208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17994"
                        y3="0.5409"
                        z3="-0.2867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.59106"
                        y3="-1.89025"
                        z3="0.16838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.74237"
                        y3="-0.93001"
                        z3="-0.28424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.09487"
                        y3="1.51372"
                        z3="-0.6937"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.15261"
                        y3="1.37865"
                        z3="-0.19231"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.59197"
                        y3="-0.68373"
                        z3="0.34144"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.45137"
                        y3="-3.33211"
                        z3="0.14027"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.68939"
                        y3="2.06622"
                        z3="0.58892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.43636"
                        y3="3.31198"
                        z3="1.05835"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.89534"
                        y3="1.14182"
                        z3="-1.35668"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5032"
                        y3="2.28247"
                        z3="-1.21635"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.28765"
                        y3="-0.57318"
                        z3="-0.50703"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.34714"
                        y3="-1.7470"
                        z3="0.48629"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.06449"
                        y3="-0.28235"
                        z3="1.25345"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.64316"
                        y3="-4.04356"
                        z3="0.36297"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.19376"
                        y3="-3.3211"
                        z3="0.95471"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.96634"
                        y3="-3.61095"
                        z3="-0.79341"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.36993"
                        y3="1.39168"
                        z3="1.12633"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.90183"
                        y3="3.68102"
                        z3="1.97922"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.75448"
                        y3="3.99468"
                        z3="0.53668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C10H11ClN4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.58559999999989</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/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,8,9,10,13,11,1,7,5,6,4,2,3/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:28ClO1O1NNNN2C3C3C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;;s5;s4s7s8;s2s6s8;s3s4s6;s4;s1s5s7;s5;s6;s12;s16;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/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-32083.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=000228239-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000228239</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 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 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="28">3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000245 0.000081 0.046666 0.010921</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">-2.697443e-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">1326.4869319740</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-3.528722"
                                 y3="2.501019"
                                 z3="-0.216127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.314742"
                                 y3="-2.902916"
                                 z3="0.428952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.984357"
                                 y3="-1.134889"
                                 z3="-0.39714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.184769"
                                 y3="0.359635"
                                 z3="-0.437445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.332061"
                                 y3="0.030185"
                                 z3="0.063479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.834231"
                                 y3="-1.99245"
                                 z3="-0.001458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.872446"
                                 y3="1.739779"
                                 z3="-0.409727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.040229"
                                 y3="-0.53107"
                                 z3="0.00208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.179936"
                                 y3="0.540899"
                                 z3="-0.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.591057"
                                 y3="-1.890248"
                                 z3="0.168376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.742365"
                                 y3="-0.930014"
                                 z3="-0.284242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.094872"
                                 y3="1.513722"
                                 z3="-0.693704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.152612"
                                 y3="1.378653"
                                 z3="-0.192311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.591972"
                                 y3="-0.683728"
                                 z3="0.341435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.451367"
                                 y3="-3.332106"
                                 z3="0.140268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.689388"
                                 y3="2.066223"
                                 z3="0.58892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.436355"
                                 y3="3.311981"
                                 z3="1.058352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.895344"
                                 y3="1.141824"
                                 z3="-1.356675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.503199"
                                 y3="2.282471"
                                 z3="-1.216346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.287649"
                                 y3="-0.57318"
                                 z3="-0.507029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.347137"
                                 y3="-1.747004"
                                 z3="0.486288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.064485"
                                 y3="-0.282346"
                                 z3="1.253448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.643163"
                                 y3="-4.043561"
                                 z3="0.362973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.193765"
                                 y3="-3.321102"
                                 z3="0.954712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.966342"
                                 y3="-3.610954"
                                 z3="-0.793412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.36993"
                                 y3="1.391682"
                                 z3="1.126328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.901826"
                                 y3="3.681018"
                                 z3="1.979223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.754476"
                                 y3="3.994679"
                                 z3="0.536681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11ClN4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.58559999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,8,9,10,13,11,1,7,5,6,4,2,3/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:28ClO1O1NNNN2C3C3C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;;s5;s4s7s8;s2s6s8;s3s4s6;s4;s1s5s7;s5;s6;s12;s16;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.875402 0.000000 7.461420 4.721292 0.000000 5.181844 4.200290 2.339603 0.000000 2.759565 3.125954 5.462039 3.567570 0.000000 6.266794 2.373244 2.348407 2.417698 3.757749 0.000000 2.769976 4.738526 4.810281 2.477438 2.297196 4.124192 0.000000 3.928584 2.425537 4.089165 2.436628 1.409825 2.376814 2.313977 0.000000 3.880904 3.695917 3.582347 1.384919 2.239441 2.743675 1.389971 1.404498 0.000000 5.297258 1.271659 3.697832 2.929599 2.594255 1.439005 3.686527 1.441102 2.507307 0.000000 6.289752 3.707680 1.263829 1.413357 4.200457 1.425989 3.739088 2.825591 2.420502 2.563546 0.000000 5.729541 5.691442 2.809675 1.491936 4.729899 3.789678 2.989435 3.807118 2.507347 4.420906 2.502752 0.000000 1.775937 4.406793 5.722613 3.498085 1.384195 4.507992 1.347778 2.218609 2.145272 3.640640 4.528713 4.279107 0.000000 3.233804 3.180917 6.633034 4.951012 1.474553 4.628348 3.719335 2.578732 3.679165 3.239002 5.376549 6.183890 2.571003 0.000000 7.678128 2.814054 2.732513 3.746168 5.062136 1.481763 5.605945 3.751393 4.224171 2.500248 2.456610 4.958998 5.940583 5.699969 0.000000 6.285065 6.383650 3.362505 2.495946 5.443941 4.501442 3.713559 4.582614 3.365463 5.156728 3.261395 1.517838 4.952579 6.861411 5.556612 0.000000 6.153381 7.286413 4.710989 3.538393 5.873478 5.641541 3.946548 5.288798 4.041415 6.084445 4.503188 2.533781 5.134251 7.267764 6.779157 1.355103 0.000000 6.664599 6.105179 2.472257 2.093531 5.529769 3.988543 3.930713 4.487040 3.311088 4.865617 2.602304 1.103899 5.185913 6.949927 4.933757 2.163856 3.279117 0.000000 5.135020 6.126666 3.813565 2.098900 4.628171 4.494265 2.566873 3.983667 2.594274 4.869799 3.353517 1.101910 3.902626 6.098015 5.776380 2.170897 2.665506 1.805225 0.000000 3.179826 3.891260 7.294495 5.551788 2.124583 5.338875 4.125877 3.287355 4.261810 3.981913 6.044670 6.717632 2.909825 1.102759 6.400545 7.539668 7.921939 7.433608 6.495521 0.000000 4.309531 2.338814 6.422067 5.082262 2.089868 4.216868 4.368592 2.652315 3.982860 2.778050 5.211931 6.452920 3.414252 1.100674 5.065365 7.140789 7.705152 7.121124 6.531569 1.802527 0.000000 3.192775 3.886935 7.289543 5.552110 2.124852 5.338227 4.128469 3.282363 4.259050 3.978371 6.041810 6.704845 2.916230 1.102789 6.400377 7.181377 7.430893 7.568370 6.608878 1.798240 1.802317 0.000000 7.782770 2.266896 3.810424 4.508009 5.053421 2.091978 6.028363 3.911732 4.702855 2.489563 3.364715 5.840156 6.125774 5.406044 1.099527 6.447290 7.602834 5.909122 6.576670 6.092073 4.605635 6.091111 0.000000 8.247109 3.572244 2.689250 4.062511 5.701624 2.127889 6.072550 4.376129 4.700065 3.228142 2.730581 5.109068 6.503411 6.388005 1.102087 5.422427 6.638327 5.074685 6.049000 7.190027 5.779170 6.963402 1.810102 0.000000 8.239248 3.572255 2.706341 4.062406 5.698107 2.128009 6.069290 4.376981 4.701186 3.228956 2.738039 5.127257 6.497944 6.383681 1.102141 5.887612 7.181711 4.875368 5.926705 6.958627 5.774513 7.186108 1.809745 1.786525 0.000000 7.115069 6.393439 2.975430 2.878443 5.957854 4.376531 4.525306 4.940689 3.914336 5.232414 3.166851 2.225575 5.677803 7.306946 5.193012 1.098613 2.136289 2.540269 3.125110 8.072611 7.441773 7.621618 6.128608 4.860365 5.539118 0.000000 6.896659 7.970632 5.370928 4.451983 6.662749 6.355020 4.870382 6.098408 4.948940 6.820440 5.265856 3.534528 5.963538 7.993921 7.393882 2.141410 1.095835 4.192346 3.758158 8.715974 8.410815 8.047639 8.208711 7.112008 7.857194 2.487491 0.000000 5.541653 7.550399 5.356967 3.806183 5.713223 6.081296 3.589008 5.345894 4.043328 6.345829 4.992661 2.790137 4.758189 7.107047 7.343759 2.143766 1.096894 3.609038 2.463311 7.646041 7.680880 7.257204 8.116557 7.340870 7.723968 3.119771 1.869685 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11ClN4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.918089"
                                 y3="1.007986"
                                 z3="-0.166862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.110725"
                                 y3="-3.225781"
                                 z3="0.436651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.467626"
                                 y3="-0.019977"
                                 z3="-0.426273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.248397"
                                 y3="0.720619"
                                 z3="-0.443162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.904345"
                                 y3="-0.860992"
                                 z3="0.091888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.778866"
                                 y3="-1.59844"
                                 z3="-0.012074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.168744"
                                 y3="1.261254"
                                 z3="-0.389853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.497659"
                                 y3="-0.915859"
                                 z3="0.015511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.087523"
                                 y3="0.394948"
                                 z3="-0.278069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.415344"
                                 y3="-2.019749"
                                 z3="0.172434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.237106"
                                 y3="-0.279175"
                                 z3="-0.300173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.675537"
                                 y3="2.126024"
                                 z3="-0.704431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.228581"
                                 y3="0.46074"
                                 z3="-0.160877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.816794"
                                 y3="-1.982942"
                                 z3="0.379937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.841065"
                                 y3="-2.623262"
                                 z3="0.118663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.04301"
                                 y3="2.856848"
                                 z3="0.57412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.36068"
                                 y3="3.926324"
                                 z3="1.050513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.54926"
                                 y3="2.069349"
                                 z3="-1.376733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.839932"
                                 y3="2.627872"
                                 z3="-1.218355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.514235"
                                 y3="-2.132336"
                                 z3="-0.461095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.201698"
                                 y3="-2.885124"
                                 z3="0.518527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.39291"
                                 y3="-1.779836"
                                 z3="1.298078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.348101"
                                 y3="-3.579211"
                                 z3="0.346935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.537629"
                                 y3="-2.343658"
                                 z3="0.925642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.41211"
                                 y3="-2.696783"
                                 z3="-0.821133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.927448"
                                 y3="2.475018"
                                 z3="1.102253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.67053"
                                 y3="4.439272"
                                 z3="1.967973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.472206"
                                 y3="4.315277"
                                 z3="0.538159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H11ClN4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.58559999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,8,9,10,13,11,1,7,5,6,4,2,3/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:28ClO1O1NNNN2C3C3C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;;s5;s4s7s8;s2s6s8;s3s4s6;s4;s1s5s7;s5;s6;s12;s16;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5273893 0.3562182 0.2223955</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= 8256 NPrTT= 42005 LenC2= 7432 LenP2D= 24444.</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= 200 RedAO= T EigKep= 1.39D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28.</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">-1215.76065644335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.63749309351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.123163349835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.53791064590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.900417552386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07256603999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.534655394092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.09429974157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021733701578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14322800112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048928259557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14648225757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003254256446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14747739733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000995139756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14757925918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101861855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760105413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021794945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760219838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001144254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760501938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002821001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760494077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760521590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760536606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760540812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760541358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760541369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760541372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.14760541372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1216.14760541</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.211471473776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.509477707136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.755371695973e+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=206216584.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141334 IEndB=      141334 NGot=   939524096 MDV=   737367713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367713 LenY=   737327272</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=  20100 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523612 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=206083709.</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= 20100 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 4.04D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 2.18D+02 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 6.16D-01 1.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 5.40D-04 2.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.10D-07 2.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 9.00D-12 2.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 1.90D-15 5.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 417 with 87 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 152.53 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">198.230 -10.846 175.707 -3.551 -2.363 83.661</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">363.089 -21.349 356.633 -16.774 -22.972 137.226</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">PT1744.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 00:16:47 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-100.74741 -18.75753 -18.75278 -14.10243 -14.07564 -14.06882 -14.03115 -10.04900 -10.03864 -10.03230 -10.00116 -9.96954 -9.95669 -9.95080 -9.92992 -9.91495 -9.90348 -9.22627 -7.05264 -7.03799 -7.03742 -0.99972 -0.98358 -0.96347 -0.90679 -0.86926 -0.85384 -0.82275 -0.74117 -0.71661 -0.68453 -0.66835 -0.64905 -0.60949 -0.59721 -0.55411 -0.54342 -0.51476 -0.50140 -0.47382 -0.46621 -0.44809 -0.44011 -0.42902 -0.42095 -0.41639 -0.40243 -0.39144 -0.38879 -0.37957 -0.37665 -0.36680 -0.36115 -0.35195 -0.34370 -0.33063 -0.31853 -0.31065 -0.29261 -0.26812 -0.25943 -0.24925 -0.24141 -0.23963 -0.22462 -0.20735</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.08393 -0.04165 -0.04080 -0.03618 -0.02673 0.05603 0.06555 0.07054 0.08326 0.08618 0.09845 0.10441 0.11115 0.12041 0.12875 0.13557 0.13951 0.14835 0.15117 0.16188 0.17224 0.17390 0.17825 0.18764 0.19297 0.20755 0.20972 0.21106 0.21993 0.22823 0.24398 0.24927 0.26126 0.26363 0.27047 0.27598 0.28413 0.29385 0.29620 0.29882 0.30847 0.31589 0.32792 0.33669 0.34211 0.35588 0.36018 0.36250 0.37502 0.38051 0.40027 0.41377 0.42272 0.43193 0.45364 0.46568 0.47600 0.48128 0.48900 0.49992 0.52043 0.52230 0.54793 0.56379 0.56882 0.58003 0.59256 0.62196 0.62757 0.63811 0.67287 0.68660 0.69662 0.70194 0.70940 0.73779 0.76261 0.78078 0.79448 0.80714 0.81619 0.83728 0.84786 0.87555 0.88069 0.89079 0.91808 0.93886 0.95018 0.96600 0.98598 1.03955 1.04416 1.05099 1.05956 1.06955 1.07772 1.10176 1.12837 1.14776 1.15861 1.17235 1.18270 1.22871 1.24502 1.29817 1.34812 1.41269 1.42936 1.47126 1.52559 1.69892 1.70622 5.84049 5.86401 5.87427 8.83364 22.29366 22.37874 22.40239 22.44017 22.52066 22.55337 22.57457 22.59073 22.67623 22.69000 31.45156 31.47345 31.49896 31.53768 41.54933 41.55407 217.74766</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.041297 -0.281736 -0.261545 -0.155115 -0.124228 -0.224441 -0.007904 0.148671 0.139260 0.169280 0.215436 -0.435114 -0.169211 -0.635628 -0.600905 -0.031080 -0.551281 0.254605 0.236609 0.250759 0.302130 0.251461 0.269034 0.252385 0.252079 0.250431 0.218370 0.226380</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl O O N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.041297 -0.281736 -0.261545 -0.155115 -0.124228 -0.224441 -0.007904 0.148671 0.139260 0.169280 0.215436 0.056099 -0.169211 0.168723 0.172594 0.219351 -0.106531</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.30791683e-01 -6.75301759e-02 1.40840947e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98229855e+02 -1.08459059e+01 1.75706728e+02 -3.55127100e+00 -2.36320402e+00 8.36609100e+01</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">-6.4254 -1.5001 0.0018 0.0022 0.0025 5.7537 36.9416 49.8813 70.5170</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">36.7716 49.8599 70.5140 75.2548 97.4937 106.6475 118.2455 133.8841 163.1268 187.2692 218.5926 238.6935 256.0082 277.1207 322.2509 336.0284 347.0054 370.3037 395.8092 405.5761 423.0754 482.8003 498.7500 579.9503 620.7982 650.0105 665.1110 687.5223 708.8438 725.0233 739.4782 785.0923 889.4705 919.2769 957.5697 962.2816 974.1374 1009.3954 1019.0437 1081.6015 1106.6179 1129.4469 1130.2165 1167.2981 1192.1775 1224.8117 1239.0301 1282.1247 1285.6666 1297.0346 1328.2930 1349.7628 1362.3486 1392.2827 1422.1260 1428.6323 1447.5441 1461.5615 1474.0841 1474.6964 1479.4424 1486.1346 1496.3518 1566.7960 1611.9789 1643.3545 1661.1238 3003.2537 3013.8064 3032.1204 3091.3114 3100.9601 3101.8195 3106.1618 3121.7796 3122.4477 3140.6497 3201.7550</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.0509 4.7229 4.2705 1.9880 2.8651 1.5215 1.3820 2.4798 7.8680 3.8103 7.9015 3.2319 3.7244 4.0370 6.7749 6.3760 4.8285 3.4708 5.8433 3.5179 6.6721 4.1218 4.0891 4.3688 9.8287 5.8428 11.2600 3.6874 7.0877 4.6198 10.4523 5.1520 1.7722 2.9929 3.4101 1.4306 2.6018 1.1664 2.9026 3.5056 2.0761 1.3002 1.3067 2.6459 7.0522 2.9664 5.0515 1.3325 1.4565 4.8981 4.6632 1.2707 8.0622 2.8729 1.2688 1.1818 1.1238 1.8891 1.0638 1.1296 1.1042 1.0425 2.9315 8.9674 10.2680 9.9397 4.6515 1.0329 1.0328 1.0599 1.0605 1.1029 1.1009 1.1022 1.0977 1.1034 1.1024 1.1149</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0032 0.0069 0.0125 0.0066 0.0160 0.0102 0.0114 0.0262 0.1234 0.0787 0.2225 0.1085 0.1438 0.1827 0.4145 0.4242 0.3426 0.2804 0.5394 0.3409 0.7036 0.5661 0.5993 0.8658 2.2318 1.4545 2.9348 1.0269 2.0982 1.4308 3.3675 1.8710 0.8261 1.4902 1.8423 0.7805 1.4547 0.7002 1.7759 2.4163 1.4980 0.9772 0.9835 2.1242 5.9055 2.6219 4.5692 1.2906 1.4185 4.8549 4.8476 1.3640 8.8162 3.2811 1.5119 1.4212 1.3874 2.3777 1.3619 1.4474 1.4240 1.3565 3.8673 12.9701 15.7201 15.8156 7.5622 5.4888 5.5273 5.7415 5.9711 6.2487 6.2406 6.2657 6.3030 6.3384 6.4066 6.7339</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.2202 0.5689 0.0904 2.3323 0.7373 1.7881 0.3577 9.0699 3.4238 3.3715 0.7661 6.9021 2.1056 1.5013 1.7518 6.1675 7.8575 7.0560 18.6193 4.0357 11.8442 4.9543 6.4215 9.9243 3.1438 2.8912 0.8995 13.6118 7.9884 13.2153 16.2707 3.8462 6.7666 9.0054 72.4076 51.6099 8.9849 22.2247 54.5727 1.2146 76.0274 0.5011 0.0516 9.2465 9.4240 2.8153 74.2849 13.7895 35.0060 41.7164 138.0228 1.4338 148.6559 49.3151 44.8148 17.7331 28.7526 166.8713 24.3001 52.8093 41.2105 21.8606 62.5367 1.9783 623.3939 398.0045 10.4075 35.6503 25.6885 14.3363 5.7325 12.7945 0.8717 15.9568 5.9663 1.6765 0.8150 21.6932</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.29" size="3">0.000135757 0.000171444 -0.000021151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000195931 0.000062581 0.000023506</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000197468 -0.000031667 -0.000054151</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000070895 0.000099747 0.000043832</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000198617 -0.000057600 0.000153671</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000059485 0.000004096 -0.000027033</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000058220 0.000024357 0.000155840</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000011710 -0.000036560 -0.000056183</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000004534 -0.000013638 -0.000025276</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000022011 0.000051531 -0.000037779</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000013706 -0.000013614 0.000003530</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000035754 -0.000006167 0.000014202</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000007544 -0.000031995 -0.000003992</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000020060 -0.000014401 0.000005253</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000014941 0.000028595 0.000007698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000014813 -0.000012197 -0.000055343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000031540 0.000038840 -0.000012392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000003801 -0.000040726 -0.000015993</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.314742"
                        y3="-2.902916"
                        z3="0.428952"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.984357"
                        y3="-1.134889"
                        z3="-0.39714"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.184769"
                        y3="0.359635"
                        z3="-0.437445"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.332061"
                        y3="0.030185"
                        z3="0.063479"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.834231"
                        y3="-1.99245"
                        z3="-0.001458"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.872446"
                        y3="1.739779"
                        z3="-0.409727"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.040229"
                        y3="-0.53107"
                        z3="0.00208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.179936"
                        y3="0.540899"
                        z3="-0.2867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.591057"
                        y3="-1.890248"
                        z3="0.168376"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.742365"
                        y3="-0.930014"
                        z3="-0.284242"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.094872"
                        y3="1.513722"
                        z3="-0.693704"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.152612"
                        y3="1.378653"
                        z3="-0.192311"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.591972"
                        y3="-0.683728"
                        z3="0.341435"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.451367"
                        y3="-3.332106"
                        z3="0.140268"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.689388"
                        y3="2.066223"
                        z3="0.58892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.436355"
                        y3="3.311981"
                        z3="1.058352"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.895344"
                        y3="1.141824"
                        z3="-1.356675"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.503199"
                        y3="2.282471"
                        z3="-1.216346"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.287649"
                        y3="-0.57318"
                        z3="-0.507029"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.347137"
                        y3="-1.747004"
                        z3="0.486288"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.064485"
                        y3="-0.282346"
                        z3="1.253448"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.643163"
                        y3="-4.043561"
                        z3="0.362973"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.193765"
                        y3="-3.321102"
                        z3="0.954712"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.966342"
                        y3="-3.610954"
                        z3="-0.793412"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.36993"
                        y3="1.391682"
                        z3="1.126328"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.901826"
                        y3="3.681018"
                        z3="1.979223"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.754476"
                        y3="3.994679"
                        z3="0.536681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.58559999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11ClN4O2/c1-4-5-15-7-6(13(2)9(11)12-7)8(16)14(3)10(15)17/h4H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,8,9,10,13,11,1,7,5,6,4,2,3/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,16.1,17.1/rA:28ClO1O1NNNN2C3C3C3C3CC3CCC3C3HHHHHHHHHHH/rB:;;;;;;s5;s4s7s8;s2s6s8;s3s4s6;s4;s1s5s7;s5;s6;s12;s16;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
