<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.6103"
                        y3="3.2734"
                        z3="-0.9766"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.3468"
                        y3="-2.9689"
                        z3="-0.2106"/>
                  <atom elementType="O" id="a3" x3="3.9299" y3="0.8607" z3="0.0405"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.7143"
                        y3="1.1903"
                        z3="0.1783"/>
                  <atom elementType="N" id="a5" x3="1.6264" y3="1.0649" z3="0.1132"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.2866"
                        y3="-0.9215"
                        z3="-0.0170"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.6798"
                        y3="-1.0818"
                        z3="-0.0864"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0881"
                        y3="0.8591"
                        z3="0.1842"/>
                  <atom elementType="C" id="a9" x3="0.4520" y3="0.4094" z3="0.0874"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0479"
                        y3="1.7368"
                        z3="-0.3199"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4771"
                        y3="-0.3743"
                        z3="0.7072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4416"
                        y3="-1.6014"
                        z3="-0.0993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6947"
                        y3="0.2564"
                        z3="0.0224"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.3966"
                        y3="1.3809"
                        z3="-0.3012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.8258"
                        y3="-0.7299"
                        z3="0.7259"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.0360"
                        y3="-3.5154"
                        z3="-0.2266"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9429"
                        y3="2.2765"
                        z3="0.1535"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.7855"
                        y3="0.1477"
                        z3="0.2217"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.1306"
                        y3="-5.0196"
                        z3="-0.3685"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.3784"
                        y3="2.7566"
                        z3="0.1718"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.5279"
                        y3="2.1865"
                        z3="0.1125"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.7762"
                        y3="-1.0676"
                        z3="1.1588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1573"
                        y3="2.0535"
                        z3="-0.6896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1304"
                        y3="-1.6850"
                        z3="1.1439"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4831"
                        y3="-3.2800"
                        z3="0.7101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.5340"
                        y3="-3.1134"
                        z3="-1.0729"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.4264"
                        y3="2.7294"
                        z3="-0.7014"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.4529"
                        y3="2.5879"
                        z3="1.0840"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.8358"
                        y3="-0.1282"
                        z3="0.2391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.8639"
                        y3="-5.4745"
                        z3="-0.3830"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6550"
                        y3="-5.2877"
                        z3="-1.2916"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7038"
                        y3="-5.4500"
                        z3="0.4593"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.4258"
                        y3="3.8458"
                        z3="0.2581"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.9233"
                        y3="2.3119"
                        z3="1.0112"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8987"
                        y3="2.4518"
                        z3="-0.7422"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 Cl 1 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.61769999999984</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/C13H15ClN4O2/c1-3-19-12-16-11(17-13(18-12)20-4-2)15-10-8-6-5-7-9(10)14/h5-8,15H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,16,17,18,15,14,11,10,8,9,12,13,1,4,6,5,7,2,3/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClOONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s1s8;s8;s2s6s7;s3s5s7;s10;s11;s2;s3;s14s15;s16;s17;s4;s11;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/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-10949.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=000035026.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 11 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 12 16 13 17 8 9 21 9 13 9 12 12 13 10 11 14 15 22 18 23 18 24 19 25 26 20 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7274 1.3753 1.4203 1.3752 1.4204 1.4132 1.4065 1.0156 1.3452 1.3428 1.3452 1.3428 1.3429 1.3427 1.3949 1.395 1.395 1.3949 1.0844 1.3948 1.0872 1.3948 1.0861 1.5138 1.0965 1.0967 1.5138 1.0967 1.0968 1.0861 1.0937 1.095 1.095 1.0936 1.0951 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">12 13 8 8 9 9 9 12 4 4 10 4 4 5 1 1 8 8 8 15 2 2 6 3 3 5 10 10 18 11 11 18 2 2 2 19 19 25 3 3 3 20 20 27 14 14 15 16 16 16 30 30 31 17 17 17 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 17 9 21 21 13 12 13 10 11 11 5 6 6 8 14 14 15 22 22 6 7 7 5 7 7 18 23 23 18 24 24 19 25 26 25 26 26 20 27 28 27 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">116.5604 116.5692 132.5515 114.1153 112.8429 113.5695 113.5751 113.3688 121.3281 118.6758 119.996 116.8811 116.895 126.2239 121.5208 118.4875 119.9918 120.0014 122.7634 117.1536 116.6883 116.6845 126.6271 116.686 116.6784 126.6355 120.0109 120.9216 119.0675 120.0014 120.0314 119.9631 109.0094 110.1637 110.3245 108.8432 108.9274 109.5408 109.0127 110.201 110.2685 108.9691 108.8664 109.4927 119.9985 120.0164 119.9848 110.9591 110.624 110.6343 108.8118 108.8157 106.8804 110.9727 110.6296 110.6232 108.8068 108.8142 106.8782</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">16 16 12 12 12 17 17 13 13 13 9 9 21 21 8 8 21 21 13 13 9 9 12 12 9 9 13 13 12 12 4 4 11 11 4 4 10 10 1 1 8 8 8 8 22 22 10 10 23 23 11 11 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 12 16 16 16 13 13 17 17 17 8 8 8 8 9 9 9 9 9 9 13 13 9 9 12 12 12 12 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">6 7 19 25 26 5 7 20 27 28 10 11 10 11 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 1 14 1 14 15 22 15 22 18 23 18 23 18 24 18 24 15 29 15 29 14 29 14 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">0.0032 -179.8814 179.4007 -61.2311 59.8323 0.0042 179.9021 179.3996 -61.0535 59.9377 -149.9974 29.9652 21.2268 -158.8105 -179.9653 0.0335 8.7255 -171.2757 179.9978 -0.0009 179.9019 0.0157 -179.9945 0.0041 -179.8944 -0.0229 179.9065 0.035 -179.9173 -0.031 -0.0337 179.9492 -179.9959 -0.013 -179.9561 3.4233 0.0071 -176.6135 179.9956 -0.0496 0.0122 179.967 -0.0004 -179.2628 176.806 -2.4564 -0.0054 179.8118 -179.9611 -0.1439 -0.0005 -179.8178 179.2625 -0.5548 179.9234 -59.2051 59.0401 59.7378 -179.3908 -61.1455 -59.6451 61.2263 179.4715 179.9939 -59.1282 59.1108 59.6856 -179.4364 -61.1974 -59.6773 61.2006 179.4397</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 60495 LenC2= 10123 LenP2D= 31853.</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= 238 RedAO= T EigKep= 6.68D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 177</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="99">0.00493 0.00583 0.00584 0.01367 0.01423 0.01505 0.01629 0.01963 0.02018 0.02021 0.02148 0.02156 0.02156 0.02157 0.02158 0.02158 0.02169 0.02235 0.02331 0.02340 0.02427 0.02451 0.02506 0.05223 0.05353 0.05590 0.05598 0.05674 0.05699 0.05744 0.05815 0.05818 0.11039 0.11290 0.13516 0.13527 0.15459 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16111 0.16178 0.19828 0.21923 0.21995 0.22151 0.22678 0.23793 0.24948 0.24993 0.25000 0.25000 0.25002 0.25055 0.25124 0.25270 0.26872 0.30445 0.30972 0.32284 0.34044 0.34049 0.34068 0.34139 0.34232 0.34241 0.34243 0.34390 0.34398 0.34635 0.35171 0.35234 0.35270 0.35422 0.37576 0.39135 0.42399 0.42422 0.42686 0.44234 0.45088 0.46268 0.46398 0.46519 0.48841 0.49987 0.51183 0.51645 0.52388 0.55132 0.56229 0.56745 0.57770 0.59394</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.86879713D-06.</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">0.00269784 0.00000499 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000406 0.00000368 0.00000368</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">3.47449 2.58894 2.82539 2.58691 2.82874 2.66422 2.61068 1.94004 2.60235 2.57470 2.58231 2.59009 2.56574 2.58104 2.69071 2.68986 2.64983 2.66319 2.06162 2.67224 2.06639 2.66997 2.06966 2.88066 2.08862 2.08845 2.88029 2.08721 2.08730 2.06774 2.08858 2.08426 2.08434 2.08853 2.08443 2.08444 2.05632 2.05065 2.28868 2.02578 1.96871 1.99780 1.99411 1.97960 2.07079 2.16764 2.04475 1.98617 2.11895 2.17806 2.07720 2.06298 2.14301 2.10273 2.05435 2.12610 2.06894 2.00333 2.21091 2.07894 1.99835 2.20589 2.07912 2.09151 2.11255 2.11414 2.07693 2.09211 1.84961 1.89422 1.89491 1.96275 1.96359 1.89620 1.84949 1.89367 1.89319 1.96681 1.96680 1.89116 2.08262 2.09002 2.11055 1.91586 1.93524 1.93489 1.89349 1.89324 1.89004 1.91513 1.93561 1.93547 1.89320 1.89323 1.89010 0.00677 -3.13807 3.12714 -1.04422 1.01394 0.00046 3.13897 -3.13673 -1.02045 1.03045 -3.13781 0.00348 -0.00165 3.13964 3.13710 -0.00283 0.00080 -3.13914 3.14040 -0.00292 3.14094 0.00283 3.14043 0.00069 3.14004 0.00212 -3.14027 -0.00223 -3.13872 -0.00047 -0.00017 3.14054 -3.14148 -0.00077 -3.14060 0.00384 0.00069 -3.13805 3.14095 -0.00050 0.00024 -3.14121 -0.00010 3.14109 3.13852 -0.00347 0.00039 3.14152 -3.14135 -0.00022 -0.00046 -3.14158 3.14154 0.00042 3.13785 -1.05349 1.04653 1.07091 -3.12043 -1.02041 -1.07710 1.01475 3.11476 -3.14057 -1.04931 1.05141 1.07419 -3.11774 -1.01702 -1.07273 1.01853 3.11925</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00000 -0.00018 -0.00027 -0.00021 -0.00029 0.00032 -0.00026 0.00002 0.00049 0.00030 0.00066 0.00016 0.00034 0.00009 0.00040 0.00008 0.00016 0.00011 0.00003 0.00000 0.00009 0.00018 0.00006 0.00013 0.00016 0.00015 0.00015 0.00014 0.00013 0.00007 0.00010 0.00006 0.00005 0.00009 0.00005 0.00005 0.00005 0.00005 0.00006 0.00004 -0.00010 0.00004 -0.00005 -0.00010 -0.00041 0.00042 -0.00001 -0.00019 0.00038 -0.00019 -0.00005 0.00014 -0.00009 0.00001 -0.00017 0.00016 -0.00004 -0.00014 0.00019 -0.00008 -0.00004 0.00012 0.00007 -0.00014 0.00006 0.00002 -0.00002 0.00000 -0.00008 0.00002 0.00003 0.00007 0.00007 -0.00012 -0.00008 0.00002 0.00004 0.00007 0.00006 -0.00011 0.00000 -0.00003 0.00004 -0.00008 -0.00003 -0.00003 0.00004 0.00005 0.00006 -0.00008 -0.00003 -0.00003 0.00004 0.00004 0.00006 -0.00011 0.00008 0.00004 0.00010 -0.00001 -0.00006 0.00011 0.00000 0.00005 -0.00005 -0.00003 -0.00002 0.00003 0.00004 0.00007 -0.00002 0.00001 -0.00007 0.00002 0.00011 0.00007 -0.00012 0.00007 -0.00002 0.00013 -0.00009 -0.00013 0.00008 -0.00014 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00008 -0.00001 -0.00007 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">-0.00032 0.00006 -0.00025 0.00004 -0.00029 0.00027 -0.00026 -0.00001 0.00015 0.00017 0.00027 0.00005 0.00024 0.00001 0.00033 -0.00004 0.00011 0.00002 -0.00002 -0.00007 0.00010 0.00017 0.00004 0.00019 0.00011 0.00008 0.00019 0.00011 0.00010 0.00005 0.00011 0.00006 0.00007 0.00012 0.00006 0.00006 0.00038 0.00034 -0.00046 0.00046 -0.00004 0.00009 -0.00010 0.00006 0.00000 -0.00012 0.00009 -0.00005 0.00005 -0.00002 0.00014 0.00006 -0.00021 0.00003 -0.00004 -0.00003 0.00008 -0.00014 0.00006 0.00003 0.00008 -0.00010 0.00010 -0.00016 0.00006 -0.00006 0.00000 0.00006 0.00015 0.00023 0.00020 -0.00010 0.00003 -0.00047 0.00016 0.00018 0.00026 -0.00009 -0.00008 -0.00039 0.00005 -0.00010 0.00005 -0.00009 -0.00011 -0.00001 0.00006 0.00008 0.00008 -0.00007 -0.00007 -0.00007 0.00007 0.00007 0.00008 -0.00069 0.00016 0.00033 0.00042 0.00010 -0.00043 0.00105 -0.00011 -0.00003 -0.00025 0.00191 0.00323 0.00254 0.00385 0.00157 -0.00127 0.00095 -0.00189 -0.00093 0.00202 0.00026 -0.00142 0.00172 -0.00145 0.00112 0.00016 -0.00056 0.00037 -0.00129 0.00032 0.00025 0.00106 -0.00096 -0.00015 -0.00099 -0.00231 0.00030 -0.00102 0.00067 0.00051 -0.00013 -0.00029 -0.00018 -0.00061 0.00122 0.00079 0.00026 0.00034 0.00042 0.00050 -0.00011 -0.00019 0.00033 0.00025 0.00005 -0.00001 0.00002 -0.00027 -0.00032 -0.00030 0.00041 0.00035 0.00037 -0.00004 -0.00005 -0.00004 -0.00031 -0.00032 -0.00031 0.00033 0.00033 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">-0.00054 -0.00034 -0.00101 -0.00039 -0.00101 0.00039 -0.00042 0.00005 0.00061 0.00029 0.00089 0.00014 0.00027 0.00000 0.00061 0.00009 0.00032 0.00019 0.00015 0.00001 0.00015 0.00021 0.00010 0.00031 0.00036 0.00038 0.00036 0.00031 0.00030 0.00012 0.00013 0.00012 0.00007 0.00012 0.00011 0.00010 -0.00013 -0.00006 0.00012 0.00022 -0.00033 0.00009 -0.00011 -0.00057 -0.00127 0.00103 0.00024 -0.00045 0.00093 -0.00048 -0.00001 0.00056 -0.00055 0.00000 -0.00080 0.00081 -0.00024 -0.00037 0.00062 -0.00032 -0.00014 0.00046 0.00040 -0.00063 0.00023 -0.00001 -0.00003 0.00004 -0.00009 0.00034 0.00028 0.00030 0.00011 -0.00090 -0.00012 0.00025 0.00034 0.00023 0.00019 -0.00085 -0.00007 -0.00008 0.00016 -0.00053 -0.00001 -0.00011 0.00013 0.00017 0.00037 -0.00057 -0.00003 -0.00002 0.00013 0.00015 0.00036 -0.00329 0.00089 0.00338 0.00386 0.00314 -0.00052 0.00145 -0.00013 0.00021 -0.00047 -0.00534 -0.00716 -0.00105 -0.00287 0.00126 0.00510 -0.00292 0.00092 0.00409 0.00010 0.00062 -0.00161 -0.00220 0.00207 0.00149 -0.00324 -0.00261 0.00197 -0.00147 0.00067 -0.00080 -0.00062 0.00089 0.00107 0.00060 -0.00014 -0.00119 -0.00193 0.00006 -0.00013 -0.00013 -0.00032 0.00040 0.00091 0.00117 0.00168 -0.00071 -0.00016 -0.00052 0.00003 0.00058 0.00003 0.00007 -0.00049 0.00049 0.00030 0.00069 -0.00003 -0.00022 0.00016 0.00084 0.00065 0.00104 0.00000 -0.00023 0.00019 -0.00036 -0.00059 -0.00017 0.00044 0.00022 0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">-0.00086 -0.00028 -0.00126 -0.00035 -0.00130 0.00066 -0.00068 0.00005 0.00077 0.00045 0.00117 0.00020 0.00050 0.00001 0.00093 0.00005 0.00042 0.00021 0.00013 -0.00005 0.00025 0.00038 0.00014 0.00049 0.00047 0.00046 0.00055 0.00042 0.00040 0.00017 0.00024 0.00018 0.00014 0.00023 0.00017 0.00016 0.00025 0.00028 -0.00033 0.00070 -0.00035 0.00018 -0.00020 -0.00050 -0.00125 0.00092 0.00033 -0.00049 0.00099 -0.00050 0.00014 0.00062 -0.00076 0.00003 -0.00082 0.00080 -0.00016 -0.00051 0.00067 -0.00029 -0.00006 0.00036 0.00050 -0.00079 0.00029 -0.00008 -0.00003 0.00010 0.00006 0.00057 0.00049 0.00020 0.00015 -0.00137 0.00004 0.00043 0.00060 0.00014 0.00011 -0.00124 -0.00003 -0.00018 0.00021 -0.00062 -0.00012 -0.00012 0.00019 0.00025 0.00045 -0.00064 -0.00010 -0.00008 0.00020 0.00022 0.00044 -0.00398 0.00105 0.00370 0.00428 0.00324 -0.00095 0.00251 -0.00024 0.00018 -0.00072 -0.00342 -0.00394 0.00149 0.00098 0.00282 0.00383 -0.00197 -0.00097 0.00315 0.00211 0.00088 -0.00302 -0.00049 0.00063 0.00261 -0.00308 -0.00317 0.00233 -0.00276 0.00099 -0.00055 0.00044 -0.00007 0.00092 -0.00038 -0.00246 -0.00089 -0.00296 0.00073 0.00038 -0.00025 -0.00060 0.00022 0.00030 0.00238 0.00246 -0.00045 0.00017 -0.00010 0.00053 0.00047 -0.00016 0.00039 -0.00024 0.00054 0.00030 0.00070 -0.00030 -0.00054 -0.00013 0.00125 0.00100 0.00141 -0.00004 -0.00027 0.00015 -0.00067 -0.00090 -0.00048 0.00077 0.00054 0.00097</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">3.47363 2.58865 2.82413 2.58656 2.82744 2.66487 2.61000 1.94008 2.60311 2.57516 2.58348 2.59029 2.56625 2.58105 2.69164 2.68992 2.65026 2.66340 2.06175 2.67218 2.06664 2.67035 2.06980 2.88116 2.08909 2.08891 2.88084 2.08763 2.08770 2.06791 2.08882 2.08444 2.08449 2.08877 2.08460 2.08460 2.05658 2.05093 2.28835 2.02648 1.96836 1.99797 1.99391 1.97910 2.06954 2.16857 2.04508 1.98568 2.11994 2.17756 2.07734 2.06359 2.14226 2.10276 2.05353 2.12690 2.06878 2.00283 2.21158 2.07865 1.99828 2.20625 2.07963 2.09072 2.11284 2.11406 2.07690 2.09222 1.84967 1.89479 1.89539 1.96295 1.96373 1.89483 1.84952 1.89410 1.89379 1.96696 1.96692 1.88993 2.08259 2.08984 2.11076 1.91525 1.93512 1.93478 1.89367 1.89348 1.89049 1.91449 1.93551 1.93539 1.89340 1.89345 1.89054 0.00279 -3.13703 3.13084 -1.03994 1.01718 -0.00049 3.14148 -3.13697 -1.02027 1.02973 -3.14124 -0.00046 -0.00016 3.14062 3.13992 0.00099 -0.00117 -3.14010 -3.13964 -0.00081 -3.14136 -0.00019 3.13995 0.00132 -3.14053 -0.00095 3.13975 0.00010 -3.14148 0.00052 -0.00072 3.14098 -3.14155 0.00014 -3.14098 0.00138 -0.00019 -3.14101 -3.14151 -0.00012 -0.00002 3.14137 0.00012 3.14139 3.14090 -0.00101 -0.00006 -3.14149 -3.14145 0.00031 0.00001 3.14144 -3.14125 0.00018 3.13839 -1.05319 1.04723 1.07061 -3.12097 -1.02055 -1.07586 1.01575 3.11617 -3.14061 -1.04958 1.05157 1.07351 -3.11864 -1.01749 -1.07195 1.01908 3.12022</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">0.000659 0.000130 0.009385 0.002700</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">-5.325749e-06</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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 11 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 12 16 13 17 8 9 21 9 13 9 12 12 13 10 11 14 15 22 18 23 18 24 19 25 26 20 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8386 1.37 1.4951 1.3689 1.4969 1.4098 1.3815 1.0266 1.3771 1.3625 1.3665 1.3706 1.3577 1.3658 1.4239 1.4234 1.4022 1.4093 1.091 1.4141 1.0935 1.4129 1.0952 1.5244 1.1053 1.1052 1.5242 1.1045 1.1046 1.0942 1.1052 1.1029 1.103 1.1052 1.103 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =    0.0007|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">12 13 8 8 9 9 9 12 4 4 10 4 4 5 1 1 8 8 8 15 2 2 6 3 3 5 10 10 18 11 11 18 2 2 2 19 19 25 3 3 3 20 20 27 14 14 15 16 16 16 30 30 31 17 17 17 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 17 9 21 21 13 12 13 10 11 11 5 6 6 8 14 14 15 22 22 6 7 7 5 7 7 18 23 23 18 24 24 19 25 26 25 26 26 20 27 28 27 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">117.8187 117.4937 131.1318 116.0686 112.7989 114.4654 114.254 113.4226 118.6476 124.1969 117.1556 113.7992 121.4071 124.7935 119.0145 118.1998 122.7857 120.4775 117.7056 121.8166 118.5414 114.7825 126.6758 119.1146 114.4968 126.3883 119.1251 119.8346 121.0403 121.1311 118.9996 119.8694 105.9751 108.5309 108.5702 112.4572 112.5053 108.6441 105.9678 108.4993 108.4718 112.69 112.6896 108.3557 119.3251 119.7491 120.9259 109.7708 110.8813 110.8612 108.4887 108.4744 108.2914 109.729 110.9024 110.8944 108.4724 108.4741 108.2948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">16 16 12 12 12 17 17 13 13 13 9 9 21 21 8 8 21 21 13 13 9 9 12 12 9 9 13 13 12 12 4 4 11 11 4 4 10 10 1 1 8 8 8 8 22 22 10 10 23 23 11 11 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">12 12 16 16 16 13 13 17 17 17 8 8 8 8 9 9 9 9 9 9 13 13 9 9 12 12 12 12 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">6 7 19 25 26 5 7 20 27 28 10 11 10 11 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 1 14 1 14 15 22 15 22 18 23 18 23 18 24 18 24 15 29 15 29 14 29 14 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">0.3877 -179.7983 179.1717 -59.8293 58.0947 0.0264 179.85 -179.7212 -58.4678 59.0406 -179.7834 0.1994 -0.0945 179.8883 179.7425 -0.1624 0.0456 -179.8593 -180.0685 -0.1673 -180.0373 0.1622 179.9336 0.0395 -180.0889 0.1217 180.076 -0.1277 -179.8354 -0.0269 -0.0096 179.9397 -179.9936 -0.0443 -179.9432 0.22 0.0398 -179.797 -180.0368 -0.0285 0.0135 180.0218 -0.0058 179.9711 179.8242 -0.1989 0.0224 -180.0043 -179.986 -0.0126 -0.0263 180.0007 -180.003 0.024 179.7853 -60.3604 59.9616 61.3584 -178.7873 -58.4653 -61.7136 58.1407 178.4627 -179.9412 -60.1209 60.2415 61.5465 -178.6332 -58.2709 -61.4626 58.3577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-2.6103"
                                 y3="3.2734"
                                 z3="-0.9766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.3468"
                                 y3="-2.9689"
                                 z3="-0.2106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.9299" y3="0.8607" z3="0.0405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.7143"
                                 y3="1.1903"
                                 z3="0.1783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="1.6264" y3="1.0649" z3="0.1132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.2866"
                                 y3="-0.9215"
                                 z3="-0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.6798"
                                 y3="-1.0818"
                                 z3="-0.0864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.0881"
                                 y3="0.8591"
                                 z3="0.1842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.4520" y3="0.4094" z3="0.0874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0479"
                                 y3="1.7368"
                                 z3="-0.3199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4771"
                                 y3="-0.3743"
                                 z3="0.7072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4416"
                                 y3="-1.6014"
                                 z3="-0.0993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6947"
                                 y3="0.2564"
                                 z3="0.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.3966"
                                 y3="1.3809"
                                 z3="-0.3012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.8258"
                                 y3="-0.7299"
                                 z3="0.7259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.0360"
                                 y3="-3.5154"
                                 z3="-0.2266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9429"
                                 y3="2.2765"
                                 z3="0.1535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.7855"
                                 y3="0.1477"
                                 z3="0.2217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1306"
                                 y3="-5.0196"
                                 z3="-0.3685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.3784"
                                 y3="2.7566"
                                 z3="0.1718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.5279"
                                 y3="2.1865"
                                 z3="0.1125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.7762"
                                 y3="-1.0676"
                                 z3="1.1588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.1573"
                                 y3="2.0535"
                                 z3="-0.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.1304"
                                 y3="-1.6850"
                                 z3="1.1439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.4831"
                                 y3="-3.2800"
                                 z3="0.7101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.5340"
                                 y3="-3.1134"
                                 z3="-1.0729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.4264"
                                 y3="2.7294"
                                 z3="-0.7014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.4529"
                                 y3="2.5879"
                                 z3="1.0840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.8358"
                                 y3="-0.1282"
                                 z3="0.2391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.8639"
                                 y3="-5.4745"
                                 z3="-0.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6550"
                                 y3="-5.2877"
                                 z3="-1.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.7038"
                                 y3="-5.4500"
                                 z3="0.4593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.4258"
                                 y3="3.8458"
                                 z3="0.2581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.9233"
                                 y3="2.3119"
                                 z3="1.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.8987"
                                 y3="2.4518"
                                 z3="-0.7422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 Cl 1 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.61769999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15ClN4O2/c1-3-19-12-16-11(17-13(18-12)20-4-2)15-10-8-6-5-7-9(10)14/h5-8,15H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,16,17,18,15,14,11,10,8,9,12,13,1,4,6,5,7,2,3/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClOONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s1s8;s8;s2s6s7;s3s5s7;s10;s11;s2;s3;s14s15;s16;s17;s4;s11;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.430458 0.000000 7.044844 4.626153 0.000000 3.044325 4.658146 4.657920 0.000000 4.900486 4.056423 2.313676 2.344960 0.000000 5.187490 2.313731 4.056252 2.345132 2.399542 0.000000 6.909803 2.313755 2.313474 4.092972 2.399544 2.399566 0.000000 2.729285 5.158293 6.019716 1.413172 3.720874 2.974932 5.154919 0.000000 4.325769 3.507475 3.507372 1.406529 1.345199 1.345196 2.686443 2.581416 0.000000 1.727393 6.439639 7.041813 2.447969 4.742163 4.275184 6.387924 1.394880 3.765260 0.000000 4.019781 4.711318 6.558915 2.415610 4.388946 2.908940 5.265356 1.395036 3.094829 2.416090 0.000000 6.399314 1.375293 3.503301 3.538157 2.681131 1.342782 1.342866 4.311985 2.248885 5.598915 4.184785 0.000000 6.184118 3.503382 1.375218 3.538044 1.342826 2.681035 1.342698 4.823339 2.248852 5.940220 5.254926 2.244213 0.000000 2.688604 7.205249 8.349729 3.718277 6.045503 5.226297 7.495763 2.416001 4.960216 1.394993 2.789638 6.558922 7.187194 0.000000 4.516897 5.713663 7.946739 3.697089 5.772624 4.183353 6.565554 2.416187 4.472724 2.789881 1.394917 5.402404 6.632090 2.415828 0.000000 7.324835 1.420252 5.863792 4.782312 4.860451 2.614393 3.596073 4.880247 3.959256 6.091367 4.129669 2.378090 4.621381 6.605094 4.855900 0.000000 6.724237 5.864002 1.420362 4.782254 2.614531 4.860535 3.595991 6.195396 3.959396 7.027565 6.967763 4.621528 2.378233 8.399769 8.349777 6.996746 0.000000 3.992170 6.892400 8.746394 4.202805 6.478078 5.189062 7.572140 2.789886 5.245753 2.416159 2.415969 6.476046 7.483644 1.394794 1.394784 6.071749 8.984509 0.000000 8.755351 2.389445 7.012837 6.290922 6.284154 4.116104 4.699390 6.307711 5.457580 7.466871 5.434707 3.670869 5.879081 7.840055 5.937368 1.513837 8.248587 7.156631 0.000000 8.087350 7.012944 2.389525 6.290813 4.116162 6.284146 4.699194 7.703849 5.457645 8.502017 8.473374 5.879120 3.670908 9.882657 9.857992 8.248512 1.513767 10.493508 9.396841 0.000000 2.589185 5.495184 4.651334 1.015622 2.428785 3.215563 4.583741 2.049721 2.029512 2.596074 3.272728 4.274573 3.757467 3.973283 4.444974 5.739742 4.471894 4.721842 7.252094 5.934047 0.000000 4.909169 3.904270 6.126052 2.680881 4.149521 2.378864 4.626733 2.181582 2.879983 3.415909 1.084375 3.495997 4.799305 3.872112 2.121863 3.345912 6.700876 3.378017 4.646164 8.172330 3.638978 0.000000 2.838615 8.231480 9.194184 4.608537 6.902203 6.240117 8.462511 3.407361 5.896697 2.164843 3.876691 7.566520 8.086434 1.087157 3.394679 7.628721 9.141892 2.144942 8.837066 10.594212 4.700255 4.958799 0.000000 5.602942 5.786431 8.524466 4.568312 6.462588 4.630390 6.946676 3.400656 5.147921 3.875981 2.154540 5.709616 7.183926 3.399841 1.086150 4.752633 9.047240 2.153694 5.618099 10.539927 5.387978 2.433858 4.288663 0.000000 7.093447 2.071957 6.088377 4.507754 4.866666 2.585273 3.933247 4.470430 3.856662 5.727773 3.524080 2.679048 4.803901 6.169457 4.204391 1.096488 7.125586 5.522527 2.136870 8.431340 5.499250 2.601567 7.228660 4.004373 0.000000 6.716510 2.074090 6.079435 4.485515 4.851016 2.567632 3.927988 4.447053 3.837787 5.514630 3.800929 2.671523 4.793719 5.976113 4.444401 1.096689 7.113207 5.512351 2.138100 8.423933 5.430852 3.272437 6.943967 4.459666 1.791490 0.000000 6.067406 6.085741 2.072672 4.504231 2.583434 4.863725 3.932033 5.889993 3.853785 6.561049 6.816775 4.801852 2.678619 7.948455 8.160781 7.121641 1.096697 8.657516 8.427344 2.138579 4.073532 6.704073 8.610278 8.944120 7.306806 7.068316 0.000000 6.440371 6.081914 2.073558 4.487665 2.568674 4.853199 3.928641 5.873761 3.839853 6.704902 6.639391 4.795390 2.671658 8.061655 8.007216 7.116400 1.096768 8.635356 8.427425 2.137316 4.117245 6.380577 8.807201 8.704464 7.075602 7.283709 1.791194 0.000000 4.842795 7.737025 9.817651 5.288847 7.558027 6.178891 8.575007 3.875955 6.312563 3.400455 3.400081 7.432724 8.541915 2.154206 2.153861 6.794706 10.070396 1.086073 7.739050 11.579503 5.792035 4.267162 2.466305 2.480056 6.229533 6.224295 9.738520 9.714474 0.000000 8.940248 3.345885 7.955792 6.690067 7.015095 4.710352 5.651690 6.475714 6.047574 7.535031 5.459212 4.516273 6.758047 7.712533 5.702082 2.161563 9.136255 6.881405 1.093698 10.345295 7.684357 4.757122 8.671682 5.230847 2.481070 2.481852 9.263478 9.262243 7.327327 0.000000 9.168088 2.650280 7.092410 6.782335 6.578192 4.563335 4.820987 6.890989 5.865134 7.999954 6.160093 3.953369 6.051778 8.424356 6.702344 2.158340 8.373513 7.837901 1.094982 9.442606 7.696390 5.452012 9.382881 6.466155 3.054985 2.487796 8.503110 8.688889 8.431724 1.779749 0.000000 9.441545 2.649164 7.099863 6.795848 6.588998 4.572552 4.825302 6.904718 5.876588 8.144477 5.995191 3.958296 6.059502 8.558834 6.547343 2.158493 8.383560 7.843667 1.095014 9.448959 7.742964 5.083811 9.590359 6.165500 2.486068 3.056057 8.698411 8.517960 8.434240 1.779818 1.759083 0.000000 8.150523 7.956008 3.346026 6.690207 4.710609 7.015284 5.651587 8.086070 6.047865 8.751317 8.970327 6.758223 4.516443 10.142391 10.331891 9.136309 2.161628 10.860383 10.345390 1.093641 6.182315 8.764791 10.775550 11.076793 9.268033 9.258577 2.482859 2.481281 11.942222 11.262297 10.420313 10.428311 0.000000 8.814656 7.093941 2.649884 6.783026 4.563416 6.579092 4.821018 8.183953 5.865836 9.087629 8.824670 6.052500 3.953058 10.444591 10.216599 8.375552 2.158445 10.953788 9.445096 1.095110 6.514704 8.409822 11.213349 10.819875 8.508935 8.687582 3.056438 2.486836 12.034395 10.422951 9.529522 9.369891 1.779751 0.000000 8.551786 7.098336 2.649602 6.794886 4.572499 6.587923 4.824699 8.196578 5.875898 8.985055 8.957769 6.058671 3.958536 10.360237 10.336558 8.381203 2.158278 10.972243 9.446293 1.094994 6.488612 8.654714 11.063297 11.011509 8.700004 8.512370 2.488171 3.055400 12.054785 10.425354 9.364726 9.532525 1.779739 1.759144 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3371484 0.2011815 0.1297913</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-14.01232 -14.00935 -10.03739 -10.03646 -10.03117 -9.97151 -9.97109 -9.95026 -9.94807 -9.92292 -9.91489 -9.91413 -9.91308 -9.88699 -9.88532 -9.20682 -7.03203 -7.01864 -7.01831 -1.02798 -1.01256 -0.96054 -0.89881 -0.85310 -0.84598 -0.82495 -0.78230 -0.71599 -0.70469 -0.70065 -0.68301 -0.63243 -0.62730 -0.58239 -0.57916 -0.56888 -0.54955 -0.52595 -0.51705 -0.49276 -0.47746 -0.46743 -0.46220 -0.45169 -0.44265 -0.42744 -0.41840 -0.41136 -0.39899 -0.38449 -0.36963 -0.36288 -0.35935 -0.35502 -0.35411 -0.34925 -0.34219 -0.33295 -0.32083 -0.31980 -0.31024 -0.30653 -0.29612 -0.29483 -0.29076 -0.27938 -0.24613 -0.24171 -0.23834 -0.23233 -0.22383 -0.20557</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="238">0.74381 1.22404 0.97447 1.00963 1.08775 0.92578 1.80222 1.78703 1.79964 0.22692 0.22812 0.22762 0.92134 0.72874 0.88352 0.92025 0.61463 0.89685 1.13229 0.85937 0.95031 0.86491 1.13568 1.04458 1.27723 0.25773 0.21411 0.44393 1.13229 0.85937 0.95022 0.86622 1.12679 1.05304 1.27735 0.30740 0.16311 0.44345 1.15907 0.83120 0.81830 0.74292 0.95488 1.00100 1.17999 0.08353 0.18887 0.47562 1.15957 0.83044 0.87612 0.71327 0.91754 1.13758 0.94182 -0.07960 0.28682 0.32837 1.15959 0.83041 0.88023 0.70252 1.10058 0.96086 0.93497 0.21461 -0.00534 0.33405 1.15962 0.83039 0.88297 0.71980 1.07165 0.97915 0.92549 0.13906 -0.02243 0.28767 1.17431 0.81401 0.76518 0.24252 0.82077 0.93284 0.85440 -0.11903 -0.16621 0.08706 1.17435 0.81433 0.78475 0.20861 0.87829 0.88925 0.79529 0.07337 0.17156 0.18096 1.17428 0.81390 0.74012 0.69219 0.95813 0.80777 0.85920 0.15105 0.00872 0.21006 1.17432 0.81402 0.75714 0.50431 0.94790 0.89744 0.79908 0.05350 0.10479 0.22628 1.17434 0.81422 0.78805 0.22562 0.91119 0.82981 0.80261 0.20822 0.02460 0.18216 1.17433 0.81423 0.78632 0.23275 0.83816 0.89951 0.80564 0.11224 0.13734 0.18460 1.17435 0.81407 0.75443 0.49630 0.91140 0.91372 0.80764 0.02102 0.10353 0.20845 1.17437 0.81410 0.75539 0.51909 0.92195 0.91310 0.79225 -0.01948 0.16931 0.21375 1.17431 0.81422 0.75065 0.56559 0.74250 0.89975 0.98235 0.05786 0.04016 0.19377 1.17431 0.81423 0.75053 0.56570 0.94818 0.69362 0.98313 0.07052 0.03491 0.19650 1.17437 0.81415 0.75541 0.51142 0.94668 0.88804 0.79523 0.14476 0.01748 0.19223 1.17418 0.81430 0.72575 0.67917 0.93248 0.86589 0.93978 0.20537 0.11976 0.23612 1.17418 0.81430 0.72604 0.67695 0.87308 0.92486 0.93998 0.12714 0.19758 0.23627 0.49229 0.18442 0.51304 0.21472 0.51524 0.22876 0.51988 0.24245 0.51948 0.27463 0.51727 0.25808 0.51800 0.26333 0.51789 0.26328 0.51909 0.24169 0.51201 0.27723 0.51226 0.25464 0.51244 0.25636 0.51201 0.27641 0.51236 0.25627 0.51242 0.25588</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6262 1.0756 0.7123</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8489</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.2548 -114.2414 -124.0798</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.4682 0.3764 -1.2425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0628 5.9506 -3.8878 17.4682 0.3764 -1.2425</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.1031 -74.7492 17.3207 11.4017 36.0346 10.1012 25.5304 -24.3796 8.4129 6.6701</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6040.4649 -3683.9219 -293.4191 280.3827 -16.1345 216.5208 63.4954 -50.3936 59.5536 -1652.8977 -1144.8424 -683.7686 -18.7745 -16.4442 34.9279</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="-2.483616"
                                 y3="3.648309"
                                 z3="0.164037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.444969"
                                 y3="-3.026973"
                                 z3="-0.037717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.88485"
                                 y3="0.869369"
                                 z3="0.020381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.770144"
                                 y3="1.169322"
                                 z3="0.090436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.537873"
                                 y3="1.058382"
                                 z3="0.056137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.245157"
                                 y3="-1.00057"
                                 z3="0.02568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.68151"
                                 y3="-1.090514"
                                 z3="-0.008182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.143463"
                                 y3="0.850571"
                                 z3="0.097412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.350094"
                                 y3="0.361537"
                                 z3="0.056822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.090697"
                                 y3="1.913118"
                                 z3="0.131034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.656786"
                                 y3="-0.476829"
                                 z3="0.072522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.447747"
                                 y3="-1.657316"
                                 z3="-0.006836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.651886"
                                 y3="0.274596"
                                 z3="0.024632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.475913"
                                 y3="1.695482"
                                 z3="0.139163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.04735"
                                 y3="-0.705731"
                                 z3="0.080518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.121259"
                                 y3="-3.722093"
                                 z3="-0.042893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.930613"
                                 y3="2.365245"
                                 z3="0.051695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.96432"
                                 y3="0.368668"
                                 z3="0.113361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.430851"
                                 y3="-5.213604"
                                 z3="-0.100197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.407868"
                                 y3="2.740046"
                                 z3="0.032256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.53903"
                                 y3="2.16942"
                                 z3="0.109003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.938842"
                                 y3="-1.297955"
                                 z3="0.050105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.160372"
                                 y3="2.547866"
                                 z3="0.165058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.415843"
                                 y3="-1.736901"
                                 z3="0.060414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.427376"
                                 y3="-3.439699"
                                 z3="0.874077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.454791"
                                 y3="-3.375618"
                                 z3="-0.920104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.38158"
                                 y3="2.751099"
                                 z3="-0.825578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.415023"
                                 y3="2.712107"
                                 z3="0.96487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.04333"
                                 y3="0.18708"
                                 z3="0.119488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.511447"
                                 y3="-5.791184"
                                 z3="-0.102909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.996516"
                                 y3="-5.462885"
                                 z3="-1.013634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.028828"
                                 y3="-5.524465"
                                 z3="0.772941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.514055"
                                 y3="3.839903"
                                 z3="0.054998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.931953"
                                 y3="2.32016"
                                 z3="0.907308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.898088"
                                 y3="2.360355"
                                 z3="-0.879999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 Cl 1 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.61769999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15ClN4O2/c1-3-19-12-16-11(17-13(18-12)20-4-2)15-10-8-6-5-7-9(10)14/h5-8,15H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,16,17,18,15,14,11,10,8,9,12,13,1,4,6,5,7,2,3/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClOONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s1s8;s8;s2s6s7;s3s5s7;s10;s11;s2;s3;s14s15;s16;s17;s4;s11;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.748153 0.000000 6.949857 4.597595 0.000000 3.014429 4.746792 4.665174 0.000000 4.784531 4.087489 2.354847 2.310936 0.000000 5.392348 2.355818 4.091951 2.396551 2.431322 0.000000 7.011750 2.297777 2.299997 4.126803 2.435118 2.438248 0.000000 2.819128 5.284927 6.028835 1.409843 3.687428 3.022808 5.201858 0.000000 4.341000 3.562259 3.571235 1.381514 1.377103 1.366498 2.747395 2.541383 0.000000 1.838620 6.708594 7.054070 2.437180 4.707424 4.430417 6.508422 1.423864 3.775176 0.000000 4.129785 4.831127 6.678920 2.503907 4.466801 2.949199 5.374061 1.423415 3.121607 2.429721 0.000000 6.605639 1.370008 3.510606 3.594215 2.717923 1.370619 1.357733 4.381456 2.298839 5.776199 4.271655 0.000000 6.146117 3.515807 1.368931 3.537676 1.362475 2.723673 1.365826 4.830364 2.303658 5.972716 5.361803 2.276670 0.000000 2.789874 7.575599 8.402317 3.743253 6.048009 5.437837 7.681939 2.481116 5.007647 1.402232 2.834183 6.808253 7.268944 0.000000 4.627083 5.963867 8.087296 3.775712 5.857252 4.302970 6.740437 2.459094 4.525167 2.788567 1.409300 5.577565 6.770815 2.439862 0.000000 7.819912 1.495134 5.937183 4.973763 4.986937 2.725205 3.671688 5.104694 4.091251 6.488645 4.273476 2.454418 4.730978 7.107549 5.146938 0.000000 6.542264 5.938219 1.496904 4.850655 2.726374 4.991190 3.675067 6.260250 4.103047 7.036299 7.174375 4.727479 2.450855 8.433618 8.548662 7.181630 0.000000 4.112481 7.254804 8.863812 4.269975 6.538921 5.387128 7.784774 2.861768 5.314720 2.428189 2.457894 6.725597 7.617304 1.414087 1.412885 6.528542 9.116466 0.000000 9.332601 2.411161 6.996228 6.497729 6.370852 4.219003 4.698277 6.590930 5.577937 7.952668 5.656888 3.699997 5.921902 8.477564 6.356718 1.524381 8.349274 7.766289 0.000000 7.944673 6.997713 2.412293 6.374825 4.219648 6.375409 4.701899 7.784405 5.589185 8.539272 8.682658 5.917845 3.697829 9.939400 10.063640 8.349438 1.524183 10.640127 9.383433 0.000000 2.443677 5.564196 4.611800 1.026623 2.355998 3.266608 4.583970 2.076946 2.015368 2.564601 3.389522 4.313306 3.712064 3.965422 4.536035 5.930344 4.474298 4.777648 7.449395 5.974705 0.000000 4.977477 3.800973 6.213981 2.730373 4.199989 2.204288 4.625374 2.158765 2.827222 3.412375 1.090960 3.406078 4.852664 3.924961 2.190311 3.182627 6.918782 3.454728 4.579339 8.383312 3.739737 0.000000 2.894131 8.645835 9.200778 4.602179 6.862719 6.467655 8.646556 3.462243 5.929332 2.165091 3.927503 7.834560 8.137496 1.093486 3.439746 8.200686 9.093526 2.188609 9.569355 10.570821 4.637151 5.018147 0.000000 5.722300 6.001919 8.700331 4.662420 6.577261 4.718931 7.127057 3.443848 5.207457 3.883766 2.163841 5.864515 7.348483 3.433812 1.095219 4.953479 9.300055 2.176477 5.966884 10.795793 5.503761 2.515614 4.350230 0.000000 7.414319 2.123060 6.155660 4.687713 4.976340 2.668600 3.995275 4.685571 3.965067 6.024785 3.793595 2.732943 4.898918 6.580337 4.605272 1.105252 7.305187 5.972119 2.198296 8.540959 5.662157 2.747822 7.665173 4.412419 0.000000 7.391011 2.123498 6.143037 4.666596 4.958237 2.650526 3.986187 4.663435 3.945700 6.001968 3.773205 2.721446 4.885492 6.558012 4.586505 1.105160 7.289285 5.951772 2.198819 8.525204 5.640355 2.731374 7.642495 4.397357 1.795535 0.000000 6.015385 6.144698 2.123637 4.536289 2.653671 4.963548 3.989515 5.915237 3.959615 6.596036 6.905648 4.883050 2.718157 7.986567 8.243767 7.290028 1.104503 8.729928 8.524640 2.200419 4.072220 6.743037 8.601605 9.040295 7.464781 7.229339 0.000000 6.025923 6.150067 2.123319 4.545376 2.661633 4.971327 3.993094 5.925754 3.967810 6.607424 6.916101 4.889401 2.721743 7.998886 8.255343 7.298177 1.104552 8.742434 8.535605 2.200451 4.081856 6.751389 8.614178 9.051749 7.253756 7.455801 1.791185 0.000000 4.965244 8.150427 9.952090 5.363966 7.631370 6.400341 8.818808 3.955966 6.396110 3.420143 3.451327 7.715826 8.696173 2.175421 2.186907 7.301381 10.209238 1.094200 8.433900 11.732654 5.850393 4.365428 2.520912 2.520696 6.727694 6.708602 9.813066 9.826029 0.000000 9.647006 3.387134 7.981578 6.967994 7.151333 4.851697 5.683330 6.842259 6.214800 8.127947 5.733727 4.575645 6.842268 8.475007 6.196619 2.164499 9.288872 7.603856 1.105229 10.384529 7.963472 4.716988 9.551128 5.631002 2.547754 2.550681 9.415334 9.426731 8.148056 0.000000 9.824057 2.662178 7.036270 6.951707 6.630566 4.642949 4.792469 7.138181 5.957149 8.510053 6.275916 3.962273 6.061100 9.083977 7.019137 2.176872 8.427543 8.414791 1.102945 9.372406 7.865768 5.205240 10.171957 6.658091 3.111946 2.543958 8.555316 8.751808 9.097555 1.791970 0.000000 9.841128 2.658534 7.043033 6.964833 6.641296 4.651684 4.795980 7.152681 5.968125 8.526439 6.289115 3.967163 6.068228 9.101180 7.033294 2.176651 8.437303 8.431007 1.102987 9.382257 7.880029 5.214686 10.190105 6.670665 2.544997 3.112084 8.750752 8.577404 9.113954 1.791843 1.787928 0.000000 8.000709 7.982484 3.388153 6.828208 4.852513 7.154882 5.686504 8.220432 6.226197 8.818165 9.241057 6.837990 4.572127 10.217881 10.586969 9.288467 2.163773 11.038534 10.384077 1.105205 6.279592 9.052253 10.752901 11.388751 9.432078 9.414972 2.551148 2.550634 12.121073 11.361754 10.396730 10.407886 0.000000 8.552090 7.044000 2.661215 6.849074 4.650217 6.644108 4.799604 8.247907 5.976344 9.065125 9.071189 6.063340 3.965134 10.454853 10.460693 8.436579 2.177032 11.098083 9.382686 1.103035 6.521782 8.704882 11.119463 11.146922 8.580101 8.750533 3.113359 2.547916 12.189261 10.408259 9.414051 9.251855 1.791840 0.000000 8.544109 7.040100 2.662114 6.842924 4.645746 6.638652 4.797389 8.240226 5.971025 9.056514 9.063265 6.058848 3.963152 10.445125 10.451565 8.430223 2.176932 11.088078 9.373560 1.103036 6.515448 8.698608 11.109313 11.137731 8.759503 8.559326 2.547244 3.113340 12.178651 10.398730 9.232895 9.413410 1.791860 1.788080 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3193303 0.1987100 0.1228744</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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 60495 LenC2= 10054 LenP2D= 31441.</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= 238 RedAO= T EigKep= 6.73D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35.</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">-1332.25845510085</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.31394005162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055484950773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.63950109636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.325561044737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.64261557573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003114479377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67686264652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034247070781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67877431084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001911664328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67892628310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151972261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67895181391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025530808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67895545943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003645523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67908289223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127432791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67908549936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002607135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67908446631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001033050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67908577744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001311126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67908578163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67908578216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67908578221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67908578223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1332.67908578</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.328564842846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.376141008248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.090850279904e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.42666093e+00 4.23169257e-01 2.80245753e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014702094 0.039410870 -0.016274714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036196457 0.013040399 0.000155895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964395 -0.038639570 -0.002921484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017854215 0.012575075 -0.004120531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005350168 0.017502082 0.000918731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007914138 -0.006366879 0.000933641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016248091 -0.011585700 -0.000906129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034654513 -0.015167696 0.002378188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051199848 0.014583422 0.004144250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017813733 -0.020277508 0.007538099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012671449 -0.017652125 0.012028310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193992 -0.021645551 -0.002428265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020521073 0.009769727 -0.000376388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009186827 0.004003202 -0.001262285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748544 -0.006359383 0.002722347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031761698 -0.018484119 -0.001909670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005012031 0.037083422 0.003115674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012379054 -0.003662101 -0.000774113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011147188 -0.003957914 -0.000380820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008036208 -0.008931013 -0.000928397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005706723 0.008648966 -0.000542750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008409718 0.001939133 -0.002962603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155312 0.005258692 -0.002463572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116075 -0.005301908 0.002626045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867919 0.005774440 0.003760747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004674984 0.006548297 -0.001521012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007466654 0.002135180 -0.002199267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007449104 0.001630683 0.002607457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006138079 -0.000393045 -0.000639897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006382243 -0.001359545 -0.000003294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001526229 -0.002106408 -0.005941807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947668 -0.003283340 0.005339821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001199651 0.006411124 0.000516805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003209950 -0.001020640 0.005526813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003144938 -0.000120269 -0.005755826</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051199848</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012807129</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">-1332.70382830266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70393917254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110869884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70393771194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001460600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70389187179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045840146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70389363772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001765925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70389261345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001024275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70389421592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001602474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70389424553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70389424649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70389424668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70389424669</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">-1332.70389425</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">1.327397840006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.321512188122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064397942929e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.327397840006D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2846.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 13:41:44 2017</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.002366 -0.180133 -0.179238 -0.435398 -0.111938 -0.112469 0.026631 0.594142 0.029242 -0.415425 -0.278768 0.039176 0.014868 -0.204902 -0.253834 -0.221171 -0.231631 -0.239772 -0.692805 -0.690394 0.323289 0.272239 0.256005 0.237667 0.205889 0.224652 0.218662 0.218831 0.239225 0.210761 0.233106 0.231206 0.211586 0.231369 0.231698</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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="238">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="238">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="238">0.74383 1.22402 0.97478 1.00996 1.08709 0.93572 1.80061 1.78408 1.80276 0.22734 0.22883 0.22784 0.89688 0.68466 0.91788 0.91936 0.61919 0.98320 1.13238 0.85928 0.95514 0.88086 1.12945 1.02175 1.27230 0.30006 0.19820 0.45087 1.13238 0.85928 0.95506 0.88222 1.11542 1.03614 1.27135 0.29999 0.19846 0.45081 1.15907 0.83118 0.82142 0.73462 0.96251 1.00873 1.16988 0.07077 0.18944 0.45599 1.15964 0.83041 0.87587 0.74011 0.90194 1.12263 0.93981 -0.06517 0.30808 0.34205 1.15963 0.83043 0.87593 0.72940 1.07861 0.95177 0.94174 0.22957 0.01684 0.34791 1.15971 0.83032 0.88714 0.73994 1.06473 0.95980 0.92127 0.16116 -0.01852 0.29734 1.17435 0.81406 0.76384 0.28273 0.81927 0.93974 0.82403 -0.09854 -0.27466 0.19158 1.17438 0.81433 0.78457 0.21507 0.87258 0.88115 0.79242 0.05829 0.13933 0.18320 1.17445 0.81388 0.73774 0.74022 0.93499 0.73820 0.86938 0.12536 -0.04289 0.27011 1.17435 0.81403 0.75408 0.54315 0.94412 0.91445 0.76844 0.02399 0.12859 0.24061 1.17440 0.81422 0.78914 0.23623 0.90040 0.82657 0.79245 0.20530 0.01020 0.18869 1.17439 0.81425 0.78734 0.24735 0.83710 0.88862 0.79378 0.11223 0.12949 0.18937 1.17438 0.81410 0.75540 0.51540 0.90414 0.94210 0.77046 0.02066 0.09496 0.22957 1.17441 0.81412 0.75464 0.53424 0.91508 0.93934 0.75259 -0.01538 0.11588 0.24604 1.17445 0.81419 0.75182 0.60290 0.73180 0.86323 0.97666 0.07535 0.04667 0.19099 1.17445 0.81419 0.75242 0.60068 0.93938 0.65305 0.97891 0.07210 0.04801 0.19657 1.17440 0.81419 0.75438 0.52781 0.94154 0.89938 0.76848 0.14418 -0.02763 0.24747 1.17421 0.81433 0.72526 0.69053 0.92560 0.85697 0.93946 0.19860 0.11715 0.23679 1.17421 0.81434 0.72562 0.68717 0.86143 0.92195 0.93855 0.11973 0.19740 0.23582 0.48079 0.18009 0.50585 0.17807 0.51137 0.23254 0.51522 0.25537 0.51359 0.26308 0.51353 0.26294 0.51341 0.26003 0.51344 0.26011 0.51458 0.24893 0.50729 0.28534 0.50815 0.25634 0.50811 0.25616 0.50727 0.28425 0.50828 0.25730 0.50828 0.25739</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.068037 -0.200292 -0.201110 -0.403612 -0.155378 -0.161808 -0.002896 0.563602 0.084678 -0.361451 -0.305799 0.062391 0.026082 -0.221166 -0.230958 -0.228059 -0.229763 -0.244201 -0.678901 -0.676223 0.339118 0.316079 0.256090 0.229408 0.223334 0.223525 0.226562 0.226451 0.236490 0.207373 0.235513 0.235732 0.208477 0.234419 0.234330</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.33474882e+00 1.98700810e-01 1.34693602e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3926 0.5050 0.0342</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4302</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.8507 -110.9337 -126.0753</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.8862 0.1959 0.1604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8975 8.0195 -7.1221 18.8862 0.1959 0.1604</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.5868 -113.9093 -20.8902 18.8820 43.1057 -3.4156 33.3617 -27.6578 -6.9624 -0.2635</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6043.8420 -4023.0441 -159.7518 402.2027 39.9292 347.8995 -52.9017 52.2462 -56.4330 -1706.2598 -1174.5148 -743.3955 -14.4950 17.8029 71.8777</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">-1332.7038942</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.803E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.28E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.6672413,5.9623227,-5.2950814,14.0414573,0.1456596,0.1192832</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H15Cl1N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3347488 0.1987008 0.0134694</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.48361639"
                        y3="3.64830878"
                        z3="0.16403674">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000054066 -0.000015913 0.000011525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000216092 0.000047755 -0.000247791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000182978 0.000226458 0.000075277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000464331 0.000351163 -0.000047967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000224051 0.000451072 0.000272063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000043110 -0.000688933 -0.000051396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000477635 -0.000101837 -0.000025576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000145018 -0.000785320 -0.000030090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000884958 0.000466773 -0.000216082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000069225 0.000618977 -0.000063960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000265460 -0.000142447 0.000221143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000195798 -0.000161422 0.000526920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000305629 -0.000059142 -0.000408435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000154928 -0.000313984 0.000000844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019020 -0.000006282 -0.000038350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000496985 0.000035003 0.000022681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000132012 -0.000460534 0.000039001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000057764 0.000092062 0.000008000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000197838 -0.000157019 0.000019873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000242077 -0.000107745 -0.000008104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000078628 -0.000002522 0.000070384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000141347 0.000088863 -0.000157899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000020430 0.000126840 0.000006129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006770 -0.000057579 0.000037277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000176291 0.000125015 0.000048626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000169078 0.000086393 -0.000045759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000156853 0.000088394 -0.000036634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000152008 0.000107095 0.000035299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000070508 0.000022453 -0.000009704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000112726 0.000001163 -0.000007166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001987 0.000021689 -0.000072994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003004 0.000020829 0.000065591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000052619 0.000099219 0.000003987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000013763 -0.000010061 0.000071957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000017117 -0.000006475 -0.000068669</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.44496856"
                        y3="-3.02697304"
                        z3="-0.03771728"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.8848501"
                        y3="0.86936859"
                        z3="0.02038062"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.77014394"
                        y3="1.16932191"
                        z3="0.09043573"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.53787301"
                        y3="1.05838225"
                        z3="0.05613655"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.24515663"
                        y3="-1.00056962"
                        z3="0.02567961"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.6815101"
                        y3="-1.09051445"
                        z3="-0.0081819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.14346327"
                        y3="0.85057072"
                        z3="0.09741231"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.35009408"
                        y3="0.36153676"
                        z3="0.05682188"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09069663"
                        y3="1.91311794"
                        z3="0.13103426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65678641"
                        y3="-0.47682852"
                        z3="0.07252239"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44774654"
                        y3="-1.65731638"
                        z3="-0.00683557"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.65188611"
                        y3="0.27459607"
                        z3="0.02463195"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.47591273"
                        y3="1.69548216"
                        z3="0.13916341"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04735012"
                        y3="-0.70573059"
                        z3="0.08051844"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.12125929"
                        y3="-3.72209276"
                        z3="-0.04289298"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.93061327"
                        y3="2.36524547"
                        z3="0.05169502"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.96431992"
                        y3="0.36866818"
                        z3="0.11336131"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.43085059"
                        y3="-5.21360449"
                        z3="-0.10019675"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.40786806"
                        y3="2.7400463"
                        z3="0.03225575"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.53902987"
                        y3="2.16942027"
                        z3="0.10900292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.9388421"
                        y3="-1.2979545"
                        z3="0.05010543"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.16037189"
                        y3="2.54786554"
                        z3="0.16505753"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.41584316"
                        y3="-1.73690101"
                        z3="0.06041445"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.42737584"
                        y3="-3.43969853"
                        z3="0.87407718"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.45479065"
                        y3="-3.37561802"
                        z3="-0.92010425"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.38158046"
                        y3="2.75109918"
                        z3="-0.82557766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.41502254"
                        y3="2.71210653"
                        z3="0.96487037"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.04332952"
                        y3="0.18708039"
                        z3="0.11948765"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.51144747"
                        y3="-5.79118357"
                        z3="-0.10290892"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.99651649"
                        y3="-5.46288519"
                        z3="-1.01363415"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.02882791"
                        y3="-5.5244647"
                        z3="0.77294112"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.51405535"
                        y3="3.83990321"
                        z3="0.05499768"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.93195333"
                        y3="2.32015994"
                        z3="0.90730808"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8980875"
                        y3="2.36035521"
                        z3="-0.87999893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.61769999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15ClN4O2/c1-3-19-12-16-11(17-13(18-12)20-4-2)15-10-8-6-5-7-9(10)14/h5-8,15H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,16,17,18,15,14,11,10,8,9,12,13,1,4,6,5,7,2,3/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClOONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s1s8;s8;s2s6s7;s3s5s7;s10;s11;s2;s3;s14s15;s16;s17;s4;s11;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H15ClN4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.48362"
                        y3="3.64831"
                        z3="0.16404"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.44497"
                        y3="-3.02697"
                        z3="-0.03772"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.88485"
                        y3="0.86937"
                        z3="0.02038"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.77014"
                        y3="1.16932"
                        z3="0.09044"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.53787"
                        y3="1.05838"
                        z3="0.05614"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.24516"
                        y3="-1.00057"
                        z3="0.02568"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.68151"
                        y3="-1.09051"
                        z3="-0.00818"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.14346"
                        y3="0.85057"
                        z3="0.09741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.35009"
                        y3="0.36154"
                        z3="0.05682"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0907"
                        y3="1.91312"
                        z3="0.13103"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.65679"
                        y3="-0.47683"
                        z3="0.07252"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44775"
                        y3="-1.65732"
                        z3="-0.00684"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.65189"
                        y3="0.2746"
                        z3="0.02463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.47591"
                        y3="1.69548"
                        z3="0.13916"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04735"
                        y3="-0.70573"
                        z3="0.08052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.12126"
                        y3="-3.72209"
                        z3="-0.04289"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.93061"
                        y3="2.36525"
                        z3="0.0517"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.96432"
                        y3="0.36867"
                        z3="0.11336"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.43085"
                        y3="-5.2136"
                        z3="-0.1002"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.40787"
                        y3="2.74005"
                        z3="0.03226"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.53903"
                        y3="2.16942"
                        z3="0.1090"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.93884"
                        y3="-1.29796"
                        z3="0.05011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.16037"
                        y3="2.54787"
                        z3="0.16506"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.41584"
                        y3="-1.7369"
                        z3="0.06041"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.42738"
                        y3="-3.4397"
                        z3="0.87408"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.45479"
                        y3="-3.37562"
                        z3="-0.9201"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.38158"
                        y3="2.7511"
                        z3="-0.82558"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.41502"
                        y3="2.71211"
                        z3="0.96487"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.04333"
                        y3="0.18708"
                        z3="0.11949"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.51145"
                        y3="-5.79118"
                        z3="-0.10291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.99652"
                        y3="-5.46288"
                        z3="-1.01363"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.02883"
                        y3="-5.52447"
                        z3="0.77294"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.51405"
                        y3="3.8399"
                        z3="0.0550"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.93195"
                        y3="2.32016"
                        z3="0.90731"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.89809"
                        y3="2.36036"
                        z3="-0.8800"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 Cl 1 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.61769999999984</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/C13H15ClN4O2/c1-3-19-12-16-11(17-13(18-12)20-4-2)15-10-8-6-5-7-9(10)14/h5-8,15H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,16,17,18,15,14,11,10,8,9,12,13,1,4,6,5,7,2,3/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClOONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s1s8;s8;s2s6s7;s3s5s7;s10;s11;s2;s3;s14s15;s16;s17;s4;s11;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/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-32104.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=000035026-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000907 0.000229 0.032303 0.014082</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.184679e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1597.0125067037</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.483616"
                                 y3="3.648309"
                                 z3="0.164037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.444969"
                                 y3="-3.026973"
                                 z3="-0.037717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.88485"
                                 y3="0.869369"
                                 z3="0.020381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.770144"
                                 y3="1.169322"
                                 z3="0.090436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.537873"
                                 y3="1.058382"
                                 z3="0.056137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.245157"
                                 y3="-1.00057"
                                 z3="0.02568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.68151"
                                 y3="-1.090514"
                                 z3="-0.008182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.143463"
                                 y3="0.850571"
                                 z3="0.097412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.350094"
                                 y3="0.361537"
                                 z3="0.056822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.090697"
                                 y3="1.913118"
                                 z3="0.131034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.656786"
                                 y3="-0.476829"
                                 z3="0.072522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.447747"
                                 y3="-1.657316"
                                 z3="-0.006836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.651886"
                                 y3="0.274596"
                                 z3="0.024632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.475913"
                                 y3="1.695482"
                                 z3="0.139163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.04735"
                                 y3="-0.705731"
                                 z3="0.080518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.121259"
                                 y3="-3.722093"
                                 z3="-0.042893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.930613"
                                 y3="2.365245"
                                 z3="0.051695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.96432"
                                 y3="0.368668"
                                 z3="0.113361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.430851"
                                 y3="-5.213604"
                                 z3="-0.100197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.407868"
                                 y3="2.740046"
                                 z3="0.032256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.53903"
                                 y3="2.16942"
                                 z3="0.109003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.938842"
                                 y3="-1.297955"
                                 z3="0.050105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.160372"
                                 y3="2.547866"
                                 z3="0.165058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.415843"
                                 y3="-1.736901"
                                 z3="0.060414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.427376"
                                 y3="-3.439699"
                                 z3="0.874077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.454791"
                                 y3="-3.375618"
                                 z3="-0.920104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.38158"
                                 y3="2.751099"
                                 z3="-0.825578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.415023"
                                 y3="2.712107"
                                 z3="0.96487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.04333"
                                 y3="0.18708"
                                 z3="0.119488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.511447"
                                 y3="-5.791184"
                                 z3="-0.102909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.996516"
                                 y3="-5.462885"
                                 z3="-1.013634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.028828"
                                 y3="-5.524465"
                                 z3="0.772941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.514055"
                                 y3="3.839903"
                                 z3="0.054998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.931953"
                                 y3="2.32016"
                                 z3="0.907308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.898088"
                                 y3="2.360355"
                                 z3="-0.879999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 Cl 1 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.61769999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15ClN4O2/c1-3-19-12-16-11(17-13(18-12)20-4-2)15-10-8-6-5-7-9(10)14/h5-8,15H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,16,17,18,15,14,11,10,8,9,12,13,1,4,6,5,7,2,3/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClOONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s1s8;s8;s2s6s7;s3s5s7;s10;s11;s2;s3;s14s15;s16;s17;s4;s11;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.748153 0.000000 6.949856 4.597595 0.000000 3.014429 4.746793 4.665174 0.000000 4.784531 4.087489 2.354847 2.310936 0.000000 5.392348 2.355818 4.091951 2.396552 2.431322 0.000000 7.011749 2.297777 2.299997 4.126803 2.435117 2.438248 0.000000 2.819128 5.284927 6.028834 1.409843 3.687428 3.022809 5.201858 0.000000 4.341000 3.562259 3.571235 1.381514 1.377103 1.366498 2.747395 2.541383 0.000000 1.838620 6.708595 7.054071 2.437180 4.707424 4.430417 6.508422 1.423864 3.775176 0.000000 4.129785 4.831126 6.678920 2.503907 4.466800 2.949199 5.374061 1.423415 3.121607 2.429722 0.000000 6.605639 1.370008 3.510605 3.594215 2.717923 1.370619 1.357732 4.381456 2.298839 5.776200 4.271655 0.000000 6.146117 3.515806 1.368931 3.537676 1.362475 2.723673 1.365826 4.830364 2.303658 5.972716 5.361803 2.276670 0.000000 2.789874 7.575600 8.402317 3.743253 6.048009 5.437838 7.681939 2.481117 5.007647 1.402232 2.834184 6.808254 7.268944 0.000000 4.627084 5.963867 8.087296 3.775712 5.857252 4.302970 6.740436 2.459095 4.525167 2.788567 1.409301 5.577565 6.770814 2.439863 0.000000 7.819912 1.495134 5.937183 4.973763 4.986937 2.725205 3.671689 5.104695 4.091252 6.488645 4.273476 2.454419 4.730978 7.107549 5.146938 0.000000 6.542263 5.938218 1.496903 4.850654 2.726374 4.991190 3.675067 6.260250 4.103046 7.036299 7.174374 4.727478 2.450855 8.433618 8.548662 7.181630 0.000000 4.112482 7.254804 8.863812 4.269975 6.538921 5.387128 7.784774 2.861769 5.314720 2.428189 2.457895 6.725597 7.617304 1.414087 1.412886 6.528542 9.116466 0.000000 9.332601 2.411160 6.996228 6.497728 6.370851 4.219003 4.698277 6.590930 5.577936 7.952668 5.656887 3.699997 5.921902 8.477564 6.356718 1.524381 8.349273 7.766289 0.000000 7.944673 6.997712 2.412293 6.374825 4.219648 6.375409 4.701899 7.784405 5.589185 8.539272 8.682658 5.917844 3.697829 9.939400 10.063640 8.349438 1.524184 10.640127 9.383432 0.000000 2.443677 5.564196 4.611800 1.026623 2.355998 3.266608 4.583970 2.076945 2.015367 2.564601 3.389521 4.313306 3.712064 3.965422 4.536035 5.930344 4.474298 4.777648 7.449394 5.974705 0.000000 4.977478 3.800973 6.213981 2.730373 4.199989 2.204288 4.625374 2.158766 2.827222 3.412376 1.090960 3.406078 4.852664 3.924962 2.190311 3.182626 6.918782 3.454729 4.579339 8.383312 3.739737 0.000000 2.894132 8.645836 9.200778 4.602179 6.862719 6.467656 8.646556 3.462243 5.929333 2.165091 3.927504 7.834561 8.137497 1.093487 3.439747 8.200686 9.093526 2.188610 9.569355 10.570821 4.637151 5.018148 0.000000 5.722301 6.001919 8.700330 4.662419 6.577261 4.718931 7.127057 3.443848 5.207457 3.883766 2.163841 5.864516 7.348482 3.433812 1.095218 4.953479 9.300054 2.176477 5.966884 10.795793 5.503761 2.515614 4.350230 0.000000 7.414320 2.123061 6.155661 4.687713 4.976340 2.668600 3.995275 4.685571 3.965068 6.024786 3.793594 2.732944 4.898918 6.580337 4.605272 1.105251 7.305187 5.972119 2.198295 8.540959 5.662157 2.747822 7.665174 4.412419 0.000000 7.391011 2.123499 6.143038 4.666596 4.958237 2.650526 3.986187 4.663435 3.945700 6.001968 3.773204 2.721446 4.885492 6.558012 4.586504 1.105160 7.289285 5.951771 2.198818 8.525204 5.640355 2.731373 7.642495 4.397356 1.795534 0.000000 6.015384 6.144697 2.123637 4.536288 2.653671 4.963548 3.989514 5.915236 3.959614 6.596036 6.905647 4.883049 2.718157 7.986567 8.243766 7.290028 1.104504 8.729927 8.524639 2.200419 4.072220 6.743037 8.601605 9.040295 7.464781 7.229339 0.000000 6.025923 6.150068 2.123318 4.545376 2.661634 4.971328 3.993094 5.925754 3.967811 6.607425 6.916102 4.889401 2.721743 7.998887 8.255344 7.298178 1.104552 8.742435 8.535605 2.200450 4.081857 6.751390 8.614179 9.051750 7.253757 7.455802 1.791185 0.000000 4.965245 8.150428 9.952090 5.363966 7.631371 6.400342 8.818808 3.955966 6.396111 3.420144 3.451327 7.715827 8.696174 2.175422 2.186908 7.301381 10.209238 1.094200 8.433900 11.732654 5.850393 4.365428 2.520913 2.520696 6.727694 6.708602 9.813066 9.826030 0.000000 9.647007 3.387134 7.981578 6.967995 7.151333 4.851697 5.683331 6.842259 6.214800 8.127947 5.733727 4.575646 6.842268 8.475008 6.196619 2.164499 9.288871 7.603856 1.105229 10.384529 7.963472 4.716988 9.551129 5.631003 2.547754 2.550682 9.415334 9.426732 8.148057 0.000000 9.824056 2.662178 7.036270 6.951707 6.630566 4.642948 4.792470 7.138180 5.957149 8.510053 6.275915 3.962273 6.061100 9.083977 7.019136 2.176872 8.427542 8.414790 1.102944 9.372406 7.865767 5.205239 10.171957 6.658090 3.111945 2.543958 8.555316 8.751808 9.097555 1.791969 0.000000 9.841128 2.658535 7.043034 6.964833 6.641296 4.651684 4.795981 7.152682 5.968126 8.526440 6.289115 3.967164 6.068228 9.101180 7.033294 2.176651 8.437303 8.431007 1.102987 9.382257 7.880029 5.214685 10.190105 6.670665 2.544997 3.112085 8.750752 8.577405 9.113954 1.791842 1.787928 0.000000 8.000709 7.982484 3.388153 6.828207 4.852513 7.154881 5.686503 8.220431 6.226197 8.818165 9.241056 6.837990 4.572127 10.217881 10.586969 9.288467 2.163773 11.038533 10.384076 1.105205 6.279591 9.052253 10.752900 11.388751 9.432078 9.414972 2.551148 2.550633 12.121074 11.361754 10.396730 10.407886 0.000000 8.552089 7.044000 2.661215 6.849074 4.650217 6.644107 4.799604 8.247907 5.976343 9.065125 9.071188 6.063339 3.965134 10.454853 10.460692 8.436579 2.177032 11.098083 9.382686 1.103035 6.521782 8.704882 11.119463 11.146921 8.580102 8.750533 3.113359 2.547915 12.189261 10.408258 9.414050 9.251856 1.791840 0.000000 8.544109 7.040100 2.662114 6.842925 4.645746 6.638652 4.797388 8.240226 5.971025 9.056515 9.063265 6.058847 3.963152 10.445125 10.451565 8.430224 2.176933 11.088079 9.373560 1.103037 6.515449 8.698609 11.109313 11.137731 8.759504 8.559326 2.547245 3.113340 12.178652 10.398730 9.232895 9.413410 1.791860 1.788080 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H15ClN4O2</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="-2.975816"
                                 y3="-2.987207"
                                 z3="0.001728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.033008"
                                 y3="2.924263"
                                 z3="-0.006783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.773816"
                                 y3="-1.331021"
                                 z3="-0.002025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.864939"
                                 y3="-0.835251"
                                 z3="-0.005975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.428598"
                                 y3="-1.118291"
                                 z3="-0.003543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.50534"
                                 y3="1.130912"
                                 z3="-0.006258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.921751"
                                 y3="0.805322"
                                 z3="-0.005381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.16402"
                                 y3="-0.287495"
                                 z3="-0.003246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3767"
                                 y3="-0.229517"
                                 z3="-0.005963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.278499"
                                 y3="-1.173673"
                                 z3="0.000672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.443769"
                                 y3="1.108159"
                                 z3="-0.003792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.802431"
                                 y3="1.5738"
                                 z3="-0.004754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.659989"
                                 y3="-0.535186"
                                 z3="-0.004984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.606508"
                                 y3="-0.72353"
                                 z3="0.00483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.775131"
                                 y3="1.570314"
                                 z3="0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.84698"
                                 y3="3.834614"
                                 z3="-0.001584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.564131"
                                 y3="-2.813159"
                                 z3="0.002063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.861792"
                                 y3="0.667323"
                                 z3="0.004895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.406488"
                                 y3="5.252492"
                                 z3="0.01592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.956301"
                                 y3="-3.433565"
                                 z3="0.011826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.807516"
                                 y3="-1.860263"
                                 z3="-0.00341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.596433"
                                 y3="1.795308"
                                 z3="-0.010206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.426223"
                                 y3="-1.44725"
                                 z3="0.008096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.962608"
                                 y3="2.649367"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.243227"
                                 y3="3.630094"
                                 z3="-0.904487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.235022"
                                 y3="3.610285"
                                 z3="0.890919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.972101"
                                 y3="-3.080882"
                                 z3="0.895233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.982043"
                                 y3="-3.086736"
                                 z3="-0.895914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.894188"
                                 y3="1.029847"
                                 z3="0.008049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.57625"
                                 y3="5.982037"
                                 z3="0.016659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.021335"
                                 y3="5.421414"
                                 z3="0.915872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.034065"
                                 y3="5.438089"
                                 z3="-0.871933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.873607"
                                 y3="-4.53567"
                                 z3="0.014196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.529571"
                                 y3="-3.128019"
                                 z3="-0.879627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.518958"
                                 y3="-3.123346"
                                 z3="0.908415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 Cl 1 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.61769999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15ClN4O2/c1-3-19-12-16-11(17-13(18-12)20-4-2)15-10-8-6-5-7-9(10)14/h5-8,15H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,16,17,18,15,14,11,10,8,9,12,13,1,4,6,5,7,2,3/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClOONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s1s8;s8;s2s6s7;s3s5s7;s10;s11;s2;s3;s14s15;s16;s17;s4;s11;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3193303 0.1987100 0.1228744</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= 11935 NPrTT= 60495 LenC2= 10054 LenP2D= 31441.</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= 238 RedAO= T EigKep= 6.73D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35.</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">-1332.31221147286</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.34356776469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031356291840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.65487013985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311302375151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.63524276137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019627378477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70084222164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065599460275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70347811298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002635891339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70364712678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169013801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70370423137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057104588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70370911557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004884198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70385887240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149756829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70386094248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002070081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70385991745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001025034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70386130327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001385821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70386132647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70386132690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70386132695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.70386132698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1332.70386133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.327397812501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.321511936615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.064397756083e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   402653184 MDV=   402534907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402534907 LenY=   402477822</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652592 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.97D+02 1.87D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.61D+02 2.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.03D+00 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.07D-04 2.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.23D-07 2.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.24D-11 3.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.29D-15 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 522 with 108 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 204.80 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">281.273 -16.154 243.104 -0.137 -0.059 90.022</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">489.771 -20.527 441.941 -0.441 -0.207 140.226</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">PT3040.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  8 13:54:49 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-100.72133 -18.80841 -18.80609 -14.05802 -14.01517 -14.01352 -14.00603 -10.03609 -10.03448 -10.03141 -9.98001 -9.97852 -9.96183 -9.95729 -9.92985 -9.92168 -9.92137 -9.91701 -9.89622 -9.89315 -9.20028 -7.02575 -7.01252 -7.01208 -1.01113 -0.99594 -0.94577 -0.89459 -0.83545 -0.82901 -0.80648 -0.77139 -0.71273 -0.70234 -0.69982 -0.68139 -0.62834 -0.61880 -0.57796 -0.57733 -0.56490 -0.54641 -0.52336 -0.51315 -0.48642 -0.47631 -0.45816 -0.45092 -0.44885 -0.43474 -0.41847 -0.41670 -0.40590 -0.39455 -0.38461 -0.36647 -0.35937 -0.35761 -0.35477 -0.34847 -0.34719 -0.34590 -0.33098 -0.32203 -0.31652 -0.31032 -0.30277 -0.30173 -0.30010 -0.28964 -0.28206 -0.24405 -0.23943 -0.23503 -0.23411 -0.22118 -0.20496</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.07416 -0.06004 -0.05253 -0.03492 -0.02677 0.04257 0.05741 0.06628 0.07671 0.08193 0.08889 0.09079 0.09452 0.10920 0.11065 0.12250 0.12980 0.14268 0.15021 0.15561 0.16060 0.16387 0.16492 0.16563 0.17352 0.18350 0.18403 0.18961 0.19019 0.19662 0.20073 0.20901 0.21318 0.22098 0.23202 0.23680 0.25420 0.25806 0.26477 0.26907 0.27006 0.27291 0.27768 0.28253 0.28916 0.29347 0.29891 0.30344 0.31600 0.32068 0.32239 0.32672 0.33019 0.34046 0.35078 0.35836 0.36447 0.36689 0.37231 0.37613 0.38169 0.38317 0.39552 0.40939 0.41350 0.41834 0.41944 0.42184 0.44667 0.45164 0.46166 0.48321 0.48668 0.48823 0.50907 0.52341 0.54199 0.55349 0.57065 0.58502 0.58517 0.60634 0.61137 0.61405 0.63574 0.65558 0.67589 0.69263 0.71809 0.71922 0.72372 0.74216 0.76091 0.77913 0.78802 0.79570 0.81271 0.83765 0.84172 0.85680 0.86641 0.86842 0.87582 0.88449 0.91158 0.92731 0.93659 0.94203 0.95121 0.98658 1.00918 1.03676 1.04266 1.06837 1.06928 1.07112 1.07936 1.08378 1.08596 1.09463 1.11921 1.14269 1.14537 1.18106 1.18516 1.24132 1.26731 1.27714 1.30803 1.32600 1.38404 1.40923 1.43218 1.50089 1.52562 1.72688 1.74403 5.86063 5.89631 5.91576 8.83433 22.26177 22.40571 22.43094 22.43165 22.49614 22.50398 22.53210 22.56434 22.61907 22.62260 22.63546 22.65732 22.76450 31.46164 31.49491 31.53219 31.55383 41.52231 41.52339 217.73923</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.068157 -0.200330 -0.201131 -0.403735 -0.155365 -0.161845 -0.002830 0.563669 0.084624 -0.361321 -0.305863 0.062484 0.026172 -0.221199 -0.230984 -0.228003 -0.229815 -0.244161 -0.678960 -0.676266 0.339150 0.316103 0.256099 0.229437 0.223321 0.223515 0.226557 0.226449 0.236470 0.207391 0.235527 0.235744 0.208488 0.234429 0.234339</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.068157 -0.200330 -0.201131 -0.064585 -0.155365 -0.161845 -0.002830 0.563669 0.084624 -0.361321 0.010240 0.062484 0.026172 0.034900 -0.001547 0.218832 0.223191 -0.007691 -0.000298 0.000990</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.34903760e+00 3.14485447e-02 8.17724627e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81272673e+02 -1.61541433e+01 2.43103975e+02 -1.37058888e-01 -5.90211465e-02 9.00224311e+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">-7.9207 -6.6172 -1.0179 0.0011 0.0017 0.0017 23.2696 37.7760 56.4063</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">23.2178 37.7727 56.3971 58.8203 64.2213 85.7403 92.8583 120.0037 140.7452 143.9648 191.8692 197.9111 200.7577 214.0218 245.5139 252.1933 258.0264 293.0097 296.0427 350.5305 355.6847 396.9727 408.9800 441.7317 530.7477 537.8820 586.6233 616.0441 642.1045 675.9873 677.4138 698.4662 718.8669 733.6106 752.4877 760.6804 794.8259 803.3595 806.3342 807.4818 851.0681 872.9069 875.3985 898.5908 949.0440 996.9618 1005.6198 1006.0781 1023.2618 1034.5660 1049.2472 1071.1361 1114.3028 1116.3477 1127.9888 1133.0465 1134.6879 1170.1387 1221.4328 1247.9480 1248.2136 1252.8395 1275.1781 1302.7412 1319.0146 1339.0525 1375.4763 1385.9478 1400.9417 1403.0765 1424.0516 1437.4207 1445.4108 1459.9007 1461.1847 1468.7491 1473.4502 1474.1317 1487.2485 1488.2686 1518.7467 1554.7821 1582.6098 1617.9942 2998.4519 2998.9939 3004.9335 3013.8981 3067.3065 3074.9515 3095.8924 3096.0941 3111.9401 3112.4839 3141.0621 3159.3195 3177.6271 3188.0863 3478.2512</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">6.2926 3.5483 4.7108 4.9581 2.4466 1.8781 3.6697 2.3851 6.4316 5.2714 6.7059 8.6704 6.5729 2.1113 1.2946 4.2586 1.9385 5.0818 3.7933 4.7725 5.1709 5.7684 8.6253 3.4392 7.0277 3.6053 7.4364 7.2488 7.2113 6.9810 3.5692 11.1806 4.3924 6.6827 1.4622 1.4566 5.1159 1.0976 4.6422 1.0961 4.4024 1.3427 4.5176 9.7200 1.3522 1.3065 2.3834 6.4819 2.5086 2.7737 3.1305 9.4142 2.2326 2.2135 1.6806 1.4476 1.4370 1.0660 2.4627 1.1400 1.1446 3.3456 4.7649 1.9280 1.8450 1.7761 3.5568 2.6879 1.2869 1.4186 2.9783 3.1483 2.7138 1.0398 1.0396 1.7407 1.0928 1.6958 1.1134 1.0838 4.4297 4.7374 4.2372 5.7320 1.0371 1.0360 1.0563 1.0578 1.1074 1.1068 1.0985 1.0985 1.1023 1.1027 1.0868 1.0916 1.0976 1.0958 1.0750</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0020 0.0030 0.0088 0.0101 0.0059 0.0081 0.0186 0.0202 0.0751 0.0644 0.1455 0.2001 0.1561 0.0570 0.0460 0.1596 0.0760 0.2571 0.1959 0.3455 0.3854 0.5356 0.8500 0.3954 1.1664 0.6146 1.5078 1.6208 1.7518 1.8795 0.9650 3.2137 1.3374 2.1190 0.4878 0.4966 1.9042 0.4174 1.7783 0.4211 1.8787 0.6028 2.0397 4.6243 0.7176 0.7651 1.4201 3.8656 1.5476 1.7492 2.0306 6.3639 1.6333 1.6253 1.2598 1.0950 1.0901 0.8600 2.1647 1.0460 1.0507 3.0940 4.5651 1.9279 1.8913 1.8763 3.9647 3.0420 1.4881 1.6454 3.5585 3.8326 3.3405 1.3058 1.3077 2.2124 1.3978 2.1712 1.4509 1.4144 6.0199 6.7473 6.2529 8.8412 5.4937 5.4897 5.6199 5.6613 6.1384 6.1656 6.2032 6.2041 6.2896 6.2941 6.3179 6.4196 6.5298 6.5622 7.6625</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.2881 0.9764 4.1312 0.4541 0.0008 4.1529 2.8324 0.1676 1.4232 0.1874 0.5022 0.1716 0.0274 1.1823 0.1758 1.7690 4.3433 1.2704 1.1120 1.6763 5.6013 0.3886 25.2133 8.5161 3.4351 2.7139 10.1595 8.9833 3.9703 38.7416 17.0844 0.0050 0.5485 4.8105 0.2614 101.7413 74.3565 3.4839 2.3117 4.7142 3.6360 2.4381 2.9713 0.4715 3.9148 2.0146 29.4028 24.7923 1.5282 8.7530 31.8288 369.0548 2.8500 7.4387 1.0629 6.7471 3.6152 0.4924 13.3336 0.0041 0.0225 0.9142 522.7635 95.0725 364.4415 113.8979 86.1064 165.1032 74.4908 6.5479 479.1007 334.9480 437.6327 11.9301 12.1183 95.9952 23.7909 167.2600 26.4442 0.5096 387.3018 490.5468 164.9982 157.9217 26.2252 24.8647 19.3621 15.7757 11.9522 7.6803 23.4013 26.9698 34.4076 44.6926 5.1507 10.3641 5.4366 24.1513 76.7180</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000144088 0.000007942 0.000080154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000140120 0.000075996 -0.000159511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000024552 0.000158915 0.000008373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000009806 -0.000055038 0.000038321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000144552 0.000149181 0.000031225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000154934 0.000078269 -0.000036017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000184675 0.000056810 -0.000076054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000178865 0.000075157 0.000073165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000074373 0.000019393 -0.000009775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000101479 -0.000021762 -0.000009434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000006708 0.000037318 -0.000069170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000006378 0.000027517 0.000063356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000063096 0.000090500 0.000001023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000007137 -0.000000560 0.000082409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000009775 0.000001140 -0.000075319</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.444969"
                        y3="-3.026973"
                        z3="-0.037717"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.88485"
                        y3="0.869369"
                        z3="0.020381"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.770144"
                        y3="1.169322"
                        z3="0.090436"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.537873"
                        y3="1.058382"
                        z3="0.056137"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.245157"
                        y3="-1.00057"
                        z3="0.02568"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.68151"
                        y3="-1.090514"
                        z3="-0.008182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.143463"
                        y3="0.850571"
                        z3="0.097412"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.350094"
                        y3="0.361537"
                        z3="0.056822"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.090697"
                        y3="1.913118"
                        z3="0.131034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.656786"
                        y3="-0.476829"
                        z3="0.072522"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.447747"
                        y3="-1.657316"
                        z3="-0.006836"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.651886"
                        y3="0.274596"
                        z3="0.024632"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.475913"
                        y3="1.695482"
                        z3="0.139163"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04735"
                        y3="-0.705731"
                        z3="0.080518"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.121259"
                        y3="-3.722093"
                        z3="-0.042893"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.930613"
                        y3="2.365245"
                        z3="0.051695"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.96432"
                        y3="0.368668"
                        z3="0.113361"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.430851"
                        y3="-5.213604"
                        z3="-0.100197"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.407868"
                        y3="2.740046"
                        z3="0.032256"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.53903"
                        y3="2.16942"
                        z3="0.109003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.938842"
                        y3="-1.297955"
                        z3="0.050105"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.160372"
                        y3="2.547866"
                        z3="0.165058"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.415843"
                        y3="-1.736901"
                        z3="0.060414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.427376"
                        y3="-3.439699"
                        z3="0.874077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.454791"
                        y3="-3.375618"
                        z3="-0.920104"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.38158"
                        y3="2.751099"
                        z3="-0.825578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.415023"
                        y3="2.712107"
                        z3="0.96487"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.04333"
                        y3="0.18708"
                        z3="0.119488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.511447"
                        y3="-5.791184"
                        z3="-0.102909"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.996516"
                        y3="-5.462885"
                        z3="-1.013634"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.028828"
                        y3="-5.524465"
                        z3="0.772941"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.514055"
                        y3="3.839903"
                        z3="0.054998"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.931953"
                        y3="2.32016"
                        z3="0.907308"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.898088"
                        y3="2.360355"
                        z3="-0.879999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.61769999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15ClN4O2/c1-3-19-12-16-11(17-13(18-12)20-4-2)15-10-8-6-5-7-9(10)14/h5-8,15H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,16,17,18,15,14,11,10,8,9,12,13,1,4,6,5,7,2,3/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2/rA:35ClOONN2N2N2C3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s1s8;s8;s2s6s7;s3s5s7;s10;s11;s2;s3;s14s15;s16;s17;s4;s11;s14;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
