<?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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000162834</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.0342"
                        y3="-1.5646"
                        z3="-0.0102"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.0042"
                        y3="1.9494"
                        z3="0.0014"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3054"
                        y3="1.3459"
                        z3="0.0023"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.6438"
                        y3="-1.2277"
                        z3="-0.0220"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.2780"
                        y3="-0.7583"
                        z3="-0.0147"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.9185"
                        y3="0.9074"
                        z3="-0.0089"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.0072"
                        y3="-0.6024"
                        z3="-0.0076"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.8773"
                        y3="-0.4762"
                        z3="0.0094"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5858"
                        y3="-0.3582"
                        z3="-0.0160"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3092"
                        y3="0.9417"
                        z3="-0.0010"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6233"
                        y3="-2.6637"
                        z3="0.0439"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.1884"
                        y3="0.1228"
                        z3="-0.0055"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3282"
                        y3="-0.0968"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.3942"
                        y3="-0.9815"
                        z3="-0.0070"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5285"
                        y3="1.2740"
                        z3="0.0112"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6965"
                        y3="-0.4817"
                        z3="-0.0016"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8307"
                        y3="1.7739"
                        z3="0.0167"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.9146"
                        y3="0.8961"
                        z3="0.0102"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.4390"
                        y3="-0.6488"
                        z3="0.9307"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.4825"
                        y3="-0.6471"
                        z3="-0.8841"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2444"
                        y3="-2.9952"
                        z3="1.0157"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9818"
                        y3="-3.0770"
                        z3="-0.7407"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.6264"
                        y3="-3.0815"
                        z3="-0.0909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0841"
                        y3="-1.7550"
                        z3="-0.0189"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.9264"
                        y3="-1.6160"
                        z3="-0.0160"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.2202"
                        y3="-2.0549"
                        z3="-0.0165"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.7446"
                        y3="2.0166"
                        z3="0.0172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.0019"
                        y3="2.8464"
                        z3="0.0260"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.9238"
                        y3="1.2999"
                        z3="0.0143"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 11 Cl 1 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.59629999999987</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/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,13,15H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,15,14,8,16,13,10,9,12,1,7,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:29ClO1O1NNN2NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s2s6s8;s4;s3s5s7;s7;s13;s13;s1s14;s15;s16s17;s8;s8;s11;s11;s11;s5;s7;s14;s15;s17;s18;/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-26853.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=000162834.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000162834</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 11 11 11 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">16 10 12 8 9 11 9 12 24 9 10 12 13 25 10 19 20 21 22 23 14 15 16 26 17 27 18 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7211 1.2241 1.2287 1.4447 1.3695 1.4377 1.3676 1.4013 1.0154 1.3086 1.3911 1.3983 1.4145 1.0169 1.5275 1.0927 1.0926 1.0945 1.0945 1.095 1.3853 1.3854 1.3949 1.0875 1.3949 1.0798 1.395 1.3948 1.0861 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 8 9 9 9 12 9 12 12 13 4 4 4 10 10 19 4 4 5 2 2 6 4 4 4 21 21 22 3 3 5 7 7 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 11 11 12 24 24 10 13 25 25 10 19 20 19 20 20 5 6 6 6 8 8 21 22 23 22 23 23 5 7 7 14 15 15 16 26 26 17 27 27 14 18 18 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">109.2233 122.0557 128.5334 124.0284 118.019 117.9525 106.1428 127.8158 116.6813 115.503 99.5063 112.0264 111.9489 110.0921 110.2199 112.3358 123.5748 114.6867 121.7384 126.0065 123.5704 110.4228 110.3758 110.6511 111.2489 108.6162 108.1131 107.7343 123.4977 126.7032 109.7991 119.3637 119.2583 121.378 119.3122 120.4835 120.2043 119.3152 125.1383 115.5465 120.0111 119.9971 119.9917 119.9945 120.0714 119.934 120.0084 120.803 119.1886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 12 12 24 24 9 9 24 24 10 10 9 9 13 13 25 25 12 12 25 25 4 4 19 19 20 20 7 7 15 15 7 7 14 14 13 13 26 26 13 13 27 27 1 1 14 14 15 15 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 10 10 12 12 12 12 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">10 19 20 10 19 20 5 6 5 6 21 22 23 21 22 23 4 6 4 6 3 7 3 7 4 5 2 8 3 5 3 5 14 15 14 15 2 6 2 6 2 6 16 26 16 26 17 27 17 27 1 18 1 18 18 28 18 28 17 29 17 29 16 29 16 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">1.3045 -115.0219 117.7472 176.7217 60.3953 -66.8355 178.6948 -1.1797 3.6609 -176.2136 -108.2675 131.4739 11.7499 66.1979 -54.0607 -173.7847 -179.848 0.0179 0.0323 179.8982 -0.0011 -179.9614 -179.8815 0.1582 0.3821 -179.4949 -179.673 0.5246 0.0413 -179.9999 -179.903 0.0557 -179.8618 0.0614 0.0831 -179.9937 179.0656 -1.1261 -63.1496 116.6586 61.3198 -118.872 179.9241 -0.0587 0.0025 -179.9802 -179.9288 0.1073 -0.0072 -179.971 -179.9741 -0.0013 0.0087 179.9815 0.0106 -179.992 179.9779 -0.0248 179.9776 -0.0135 0.0048 -179.9863 -0.0095 179.9817 179.9931 -0.0157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 46163 LenC2= 7520 LenP2D= 24370.</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= 210 RedAO= T EigKep= 6.46D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 7 out of a maximum of 155</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="81">0.00828 0.01128 0.01396 0.01500 0.01611 0.01663 0.01700 0.01711 0.01893 0.01925 0.02032 0.02117 0.02155 0.02156 0.02156 0.02157 0.02180 0.02214 0.02225 0.02268 0.02315 0.03658 0.05815 0.07169 0.07285 0.07698 0.08317 0.10056 0.13762 0.15748 0.16000 0.16000 0.16000 0.16002 0.16007 0.16038 0.16231 0.17027 0.21538 0.22695 0.22732 0.23653 0.23945 0.24764 0.24840 0.24991 0.25000 0.25017 0.26251 0.27286 0.29230 0.31605 0.34211 0.34298 0.34420 0.34483 0.34524 0.35067 0.35190 0.35249 0.35615 0.37407 0.38373 0.40277 0.42360 0.42939 0.44847 0.44861 0.45083 0.45454 0.46064 0.46223 0.46450 0.47407 0.48691 0.49649 0.53238 0.56776 0.62248 0.91060 0.92207</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.50114942D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00158877 0.00000198 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">3.44944 2.36618 2.35784 2.77965 2.64028 2.76384 2.63067 2.71267 1.93072 2.53362 2.69021 2.65942 2.69191 1.93173 2.96188 2.08919 2.08794 2.09687 2.09588 2.08078 2.68789 2.68467 2.65209 2.07120 2.66586 2.06063 2.65922 2.67171 2.06929 2.06525 1.86974 2.18163 2.22887 2.21430 2.01529 2.05359 1.84876 2.21663 2.06945 1.99710 1.77346 1.96399 1.96311 1.92491 1.92790 1.90728 2.04979 2.03149 2.20191 2.21381 2.16834 1.90104 1.96570 1.95351 1.89995 1.90477 1.87532 1.85995 2.17567 2.18437 1.92315 2.03357 2.15710 2.09252 2.07834 2.11217 2.09268 2.07803 2.08993 2.11522 2.06477 2.08171 2.13670 2.12884 2.07632 2.07802 2.05193 2.11074 2.12052 0.02146 -2.03692 2.08294 3.08591 1.02753 -1.13580 3.12035 -0.02295 0.05863 -3.08466 -1.87374 2.25555 0.20414 1.17463 -0.97927 -3.03067 -3.13982 0.00367 -0.00096 -3.14066 0.00383 -3.13846 -3.13497 0.00592 0.01214 -3.13133 -3.13898 0.00322 0.00211 -3.13878 -3.13835 0.00395 -3.14057 0.00122 -0.00008 -3.14146 3.12666 -0.01552 -1.07021 2.07079 1.04002 -2.10216 -3.14129 0.00049 0.00011 -3.14130 3.14121 -0.00067 -0.00017 3.14113 -3.14149 0.00005 -0.00008 3.14146 0.00008 -3.14151 -3.14122 0.00038 3.14140 -0.00013 -0.00014 3.14151 0.00007 -3.14158 -3.14153 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">0.00007 -0.00001 0.00007 0.00005 0.00005 -0.00004 -0.00001 -0.00009 0.00006 -0.00005 0.00012 0.00008 -0.00006 0.00007 -0.00001 0.00003 0.00003 0.00006 0.00005 0.00001 -0.00003 0.00000 0.00009 0.00002 0.00011 0.00003 -0.00001 0.00012 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00003 0.00006 0.00003 -0.00009 0.00002 -0.00007 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00007 -0.00009 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00007 -0.00005 -0.00005 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00009 -0.00008 -0.00009 -0.00005 -0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00006 0.00003 0.00021 -0.00010 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00020 0.00011 -0.00021 0.00009 -0.00020 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00036 -0.00004 0.00008 0.00008 0.00008 -0.00011 -0.00003 -0.00026 0.00013 -0.00012 0.00027 0.00021 -0.00011 0.00015 -0.00011 0.00009 0.00009 0.00017 0.00015 0.00002 -0.00008 -0.00001 0.00019 0.00004 0.00026 0.00006 -0.00005 0.00029 0.00000 0.00008 -0.00001 0.00006 0.00001 -0.00013 0.00004 0.00009 -0.00003 -0.00001 -0.00012 0.00012 0.00002 0.00015 0.00022 -0.00008 -0.00006 -0.00024 -0.00009 0.00003 0.00006 -0.00015 0.00016 -0.00001 0.00000 0.00018 -0.00029 -0.00003 -0.00009 0.00023 0.00018 0.00021 -0.00039 0.00008 -0.00021 0.00013 -0.00018 0.00011 0.00006 0.00006 0.00034 -0.00040 -0.00010 -0.00010 0.00020 -0.00016 0.00010 0.00005 -0.00006 0.00006 0.00000 -0.00033 -0.00031 -0.00028 0.00049 0.00050 0.00053 0.00042 0.00037 -0.00043 -0.00048 -0.00327 -0.00337 -0.00358 -0.00229 -0.00238 -0.00259 0.00067 0.00073 0.00034 0.00040 0.00188 0.00030 0.00222 0.00063 -0.00021 -0.00027 -0.00001 -0.00002 -0.00024 0.00135 -0.00005 0.00155 -0.00010 -0.00012 -0.00029 -0.00030 0.00021 0.00022 0.00036 0.00037 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00002 -0.00010 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00010 0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00041 -0.00007 0.00007 0.00003 0.00006 -0.00011 -0.00004 -0.00028 0.00012 -0.00014 0.00026 0.00020 -0.00014 0.00015 -0.00017 0.00007 0.00008 0.00015 0.00013 0.00001 -0.00010 -0.00004 0.00018 0.00003 0.00025 0.00006 -0.00007 0.00030 0.00000 0.00007 -0.00001 0.00007 0.00001 -0.00012 0.00003 0.00009 -0.00002 -0.00004 -0.00010 0.00014 0.00004 0.00014 0.00021 -0.00010 -0.00006 -0.00022 -0.00008 0.00002 0.00006 -0.00016 0.00019 -0.00002 0.00000 0.00018 -0.00026 -0.00005 -0.00010 0.00023 0.00018 0.00016 -0.00034 0.00015 -0.00030 0.00015 -0.00021 0.00013 0.00009 0.00007 0.00037 -0.00044 -0.00011 -0.00012 0.00024 -0.00018 0.00011 0.00007 -0.00007 0.00007 -0.00001 -0.00039 -0.00036 -0.00034 0.00046 0.00049 0.00052 0.00045 0.00037 -0.00044 -0.00052 -0.00337 -0.00345 -0.00367 -0.00233 -0.00241 -0.00264 0.00066 0.00075 0.00033 0.00042 0.00190 0.00031 0.00224 0.00065 -0.00015 -0.00024 0.00020 -0.00013 -0.00023 0.00137 -0.00003 0.00157 -0.00010 -0.00012 -0.00030 -0.00031 0.00001 0.00033 0.00015 0.00047 -0.00023 0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00002 -0.00010 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00010 0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">3.44984 2.36612 2.35791 2.77968 2.64034 2.76373 2.63063 2.71239 1.93084 2.53348 2.69047 2.65961 2.69178 1.93188 2.96171 2.08926 2.08802 2.09703 2.09602 2.08079 2.68780 2.68463 2.65227 2.07123 2.66611 2.06069 2.65915 2.67201 2.06929 2.06532 1.86973 2.18170 2.22888 2.21418 2.01532 2.05368 1.84874 2.21659 2.06935 1.99724 1.77350 1.96413 1.96332 1.92482 1.92784 1.90706 2.04971 2.03151 2.20196 2.21364 2.16852 1.90102 1.96570 1.95369 1.89969 1.90473 1.87521 1.86018 2.17585 2.18453 1.92280 2.03372 2.15680 2.09267 2.07813 2.11229 2.09276 2.07810 2.09030 2.11478 2.06466 2.08159 2.13694 2.12866 2.07643 2.07809 2.05187 2.11081 2.12051 0.02107 -2.03728 2.08260 3.08637 1.02803 -1.13528 3.12080 -0.02258 0.05820 -3.08518 -1.87711 2.25210 0.20047 1.17229 -0.98168 -3.03331 -3.13916 0.00442 -0.00064 -3.14025 0.00574 -3.13814 -3.13272 0.00658 0.01199 -3.13157 -3.13878 0.00309 0.00188 -3.13741 -3.13838 0.00552 -3.14068 0.00111 -0.00037 3.14141 3.12667 -0.01520 -1.07006 2.07126 1.03979 -2.10208 -3.14129 0.00048 0.00011 -3.14129 3.14120 -0.00076 -0.00019 3.14103 -3.14148 0.00007 -0.00007 3.14148 0.00010 -3.14152 -3.14112 0.00045 3.14139 -0.00013 -0.00016 3.14151 0.00007 3.14159 -3.14150 0.00002</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">0.000120 0.000033 0.009786 0.001589</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">-6.677317e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 11 11 11 13 13 14 14 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">16 10 12 8 9 11 9 12 24 9 10 12 13 25 10 19 20 21 22 23 14 15 16 26 17 27 18 18 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8254 1.2521 1.2477 1.4709 1.3972 1.4626 1.3921 1.4355 1.0217 1.3407 1.4236 1.4073 1.4245 1.0222 1.5674 1.1056 1.1049 1.1096 1.1091 1.1011 1.4224 1.4207 1.4034 1.096 1.4107 1.0904 1.4072 1.4138 1.095 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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 =   -0.0001|-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 =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 8 9 9 9 12 9 12 12 13 4 4 4 10 10 19 4 4 5 2 2 6 4 4 4 21 21 22 3 3 5 7 7 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 11 11 12 24 24 10 13 25 25 10 19 20 19 20 20 5 6 6 6 8 8 21 22 23 22 23 23 5 7 7 14 15 15 16 26 26 17 27 27 14 18 18 18 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">107.1283 124.9981 127.7049 126.8699 115.4677 117.6622 105.926 127.0038 118.5708 114.4253 101.6115 112.5285 112.4781 110.2895 110.4605 109.2792 117.4445 116.3956 126.1599 126.8417 124.2364 108.9218 112.6262 111.9277 108.8592 109.1354 107.4477 106.5671 124.6565 125.1552 110.1882 116.5149 123.5925 119.8925 119.0801 121.0182 119.9017 119.0626 119.7441 121.1933 118.3025 119.2734 122.424 121.9737 118.9646 119.0617 117.567 120.9363 121.4966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">9 9 9 11 11 11 8 8 11 11 8 8 8 9 9 9 12 12 24 24 9 9 24 24 10 10 9 9 13 13 25 25 12 12 25 25 4 4 19 19 20 20 7 7 15 15 7 7 14 14 13 13 26 26 13 13 27 27 1 1 14 14 15 15 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 10 10 12 12 12 12 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">10 19 20 10 19 20 5 6 5 6 21 22 23 21 22 23 4 6 4 6 3 7 3 7 4 5 2 8 3 5 3 5 14 15 14 15 2 6 2 6 2 6 16 26 16 26 17 27 17 27 1 18 1 18 18 28 18 28 17 29 17 29 16 29 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">1.2294 -116.7067 119.3434 176.8095 58.8734 -65.0765 178.7829 -1.3149 3.3595 -176.7382 -107.3576 129.2333 11.6965 67.3012 -56.1079 -173.6447 -179.8983 0.2101 -0.0551 -179.9467 0.2197 -179.8204 -179.6204 0.3394 0.6954 -179.412 -179.8503 0.1844 0.1209 -179.8388 -179.814 0.2263 -179.9416 0.0701 -0.0044 180.0073 179.1442 -0.8895 -61.3186 118.6478 59.5888 -120.4448 -179.9825 0.028 0.0063 -179.9832 179.978 -0.0384 -0.0099 179.9736 -179.9941 0.0027 -0.0044 179.9924 0.0048 -179.9951 -179.9785 0.0216 179.989 -0.0077 -0.0077 179.9955 0.0039 180.0006 -179.9962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.0342"
                                 y3="-1.5646"
                                 z3="-0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.0042"
                                 y3="1.9494"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.3054"
                                 y3="1.3459"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.6438"
                                 y3="-1.2277"
                                 z3="-0.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.2780"
                                 y3="-0.7583"
                                 z3="-0.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.9185"
                                 y3="0.9074"
                                 z3="-0.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.0072"
                                 y3="-0.6024"
                                 z3="-0.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.8773"
                                 y3="-0.4762"
                                 z3="0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5858"
                                 y3="-0.3582"
                                 z3="-0.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3092"
                                 y3="0.9417"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.6233"
                                 y3="-2.6637"
                                 z3="0.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.1884"
                                 y3="0.1228"
                                 z3="-0.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3282"
                                 y3="-0.0968"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.3942"
                                 y3="-0.9815"
                                 z3="-0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5285"
                                 y3="1.2740"
                                 z3="0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.6965"
                                 y3="-0.4817"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.8307"
                                 y3="1.7739"
                                 z3="0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.9146"
                                 y3="0.8961"
                                 z3="0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.4390"
                                 y3="-0.6488"
                                 z3="0.9307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.4825"
                                 y3="-0.6471"
                                 z3="-0.8841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2444"
                                 y3="-2.9952"
                                 z3="1.0157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9818"
                                 y3="-3.0770"
                                 z3="-0.7407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.6264"
                                 y3="-3.0815"
                                 z3="-0.0909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.0841"
                                 y3="-1.7550"
                                 z3="-0.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.9264"
                                 y3="-1.6160"
                                 z3="-0.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.2202"
                                 y3="-2.0549"
                                 z3="-0.0165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.7446"
                                 y3="2.0166"
                                 z3="0.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.0019"
                                 y3="2.8464"
                                 z3="0.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.9238"
                                 y3="1.2999"
                                 z3="0.0143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 11 Cl 1 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.59629999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,13,15H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,15,14,8,16,13,10,9,12,1,7,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:29ClO1O1NNN2NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s2s6s8;s4;s3s5s7;s7;s13;s13;s1s14;s15;s16s17;s8;s8;s11;s11;s11;s5;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1370873 0.1288933 0.1159462</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  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="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">0.74381 1.22405 0.97433 1.00989 1.08767 0.92381 1.79110 1.79553 1.80240 0.22768 0.22741 0.22757 0.78181 0.83715 0.91667 0.69170 0.78348 0.96363 1.13247 0.85921 0.97666 0.82753 1.24626 1.15793 0.99340 0.35363 0.27645 0.34993 1.13251 0.85913 0.98032 0.84147 1.31986 1.03954 1.03385 0.39827 0.19141 0.36658 1.15903 0.83120 0.81425 0.65594 0.95091 0.95729 1.22659 0.07983 0.07351 0.43520 1.15903 0.83119 0.82350 0.70769 0.97709 0.98845 1.20067 0.14566 0.13822 0.48904 1.15973 0.83024 0.88917 0.74395 0.99312 1.03815 0.92516 0.02799 0.10797 0.30572 1.15908 0.83117 0.81841 0.74569 0.96944 0.97327 1.19760 0.15969 0.16481 0.50092 1.17423 0.81414 0.73860 0.62939 0.84154 0.87411 0.97024 0.09285 0.11573 0.25212 1.17432 0.81431 0.78869 0.11485 0.85468 0.91476 0.81553 -0.04525 0.08387 0.17166 1.17449 0.81400 0.79538 0.27053 0.88076 0.89210 0.74753 0.12531 0.14369 0.16746 1.17418 0.81444 0.73313 0.70035 0.97396 0.78840 0.96059 0.23862 0.07835 0.20267 1.17438 0.81437 0.79116 0.08710 0.85264 0.87390 0.80446 0.12816 0.03703 0.14091 1.17434 0.81405 0.77104 0.23597 0.83066 0.95542 0.81996 -0.11518 -0.22308 0.19035 1.17424 0.81406 0.74218 0.52606 0.90854 0.93598 0.82763 0.05860 0.21088 0.24930 1.17427 0.81407 0.75139 0.53842 0.96385 0.92623 0.77437 0.07036 0.10597 0.22742 1.17436 0.81399 0.75413 0.59347 0.86173 0.90423 0.83711 -0.05023 -0.01667 0.24909 1.17439 0.81406 0.75715 0.52573 0.92477 0.95077 0.74500 -0.05142 0.13840 0.23920 1.17433 0.81409 0.75177 0.50425 0.95328 0.89982 0.78740 0.17216 -0.05943 0.23108 0.51207 0.22142 0.51204 0.21959 0.51609 0.24093 0.51657 0.25336 0.51133 0.23252 0.50088 0.19206 0.50493 0.21297 0.51626 0.23760 0.50916 0.17075 0.51867 0.23918 0.51565 0.22862</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5276 -9.7053 0.0806</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7199</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.3512 -107.1022 -112.5449</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">38.1327 -0.2939 0.0259</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6851 6.5639 1.1212 38.1327 -0.2939 0.0259</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-126.1917 8.6758 0.2476 0.3155 -72.7549 1.1442 -56.6869 14.8671 -0.1203 0.6785</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10103.9348 -1195.7946 -125.8275 1011.6095 4.8704 310.4841 2.3063 0.6180 -1.1416 -1894.9155 -1662.5208 -236.3044 0.4394 1.4728 32.0526</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.994324"
                                 y3="-1.833108"
                                 z3="-0.008215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.393558"
                                 y3="1.882951"
                                 z3="-0.005857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.261141"
                                 y3="1.50402"
                                 z3="0.000897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.656421"
                                 y3="-1.232557"
                                 z3="-0.017691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.356174"
                                 y3="-0.606703"
                                 z3="-0.011547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.152939"
                                 y3="1.039389"
                                 z3="-0.016693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.973008"
                                 y3="-0.505001"
                                 z3="-0.008569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.973367"
                                 y3="-0.577928"
                                 z3="0.009458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.693521"
                                 y3="-0.220175"
                                 z3="-0.014521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.572827"
                                 y3="0.937315"
                                 z3="-0.005279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.43604"
                                 y3="-2.676855"
                                 z3="0.049507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.209901"
                                 y3="0.257377"
                                 z3="-0.006007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.309932"
                                 y3="-0.013284"
                                 z3="-0.001489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.345261"
                                 y3="-0.988581"
                                 z3="-0.007299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.63911"
                                 y3="1.368665"
                                 z3="0.010996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.68277"
                                 y3="-0.563575"
                                 z3="-0.000397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.99742"
                                 y3="1.749533"
                                 z3="0.017652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.042095"
                                 y3="0.796915"
                                 z3="0.01217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.545148"
                                 y3="-0.814423"
                                 z3="0.925635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.585851"
                                 y3="-0.824151"
                                 z3="-0.876557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.023838"
                                 y3="-3.000743"
                                 z3="1.027483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.76869"
                                 y3="-3.032193"
                                 z3="-0.761952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.399934"
                                 y3="-3.190802"
                                 z3="-0.089025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.190237"
                                 y3="-1.614829"
                                 z3="-0.011056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.897601"
                                 y3="-1.524408"
                                 z3="-0.017298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.112299"
                                 y3="-2.059525"
                                 z3="-0.017197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.843456"
                                 y3="2.114306"
                                 z3="0.014993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.249321"
                                 y3="2.815144"
                                 z3="0.027357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.09189"
                                 y3="1.100726"
                                 z3="0.017403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 11 Cl 1 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.59629999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,13,15H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,15,14,8,16,13,10,9,12,1,7,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:29ClO1O1NNN2NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s2s6s8;s4;s3s5s7;s7;s13;s13;s1s14;s15;s16s17;s8;s8;s11;s11;s11;s5;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 11.978855 0.000000 7.089947 5.146391 0.000000 9.669417 3.567096 4.360863 0.000000 7.452108 4.743298 2.377899 2.383876 0.000000 9.587687 2.394178 2.928940 2.327066 2.436803 0.000000 5.193985 6.799669 2.357833 4.686260 2.331404 4.405525 0.000000 11.039296 2.496541 5.151666 1.470927 3.617368 2.435232 5.946850 0.000000 8.836303 3.422486 2.981537 1.397177 1.392088 1.340735 3.677581 2.307869 0.000000 10.924282 1.252129 4.348774 2.355484 3.568037 1.423598 5.730321 1.567358 2.207184 0.000000 9.468211 4.962537 5.249959 1.462559 2.935149 3.727600 4.915285 2.602014 2.567238 3.789131 0.000000 6.546949 5.432568 1.247714 3.754803 1.435482 3.045182 1.407303 4.836175 2.529130 4.415591 4.361281 0.000000 4.109325 7.933441 2.985403 6.089684 3.713837 5.563390 1.424500 7.305162 5.007746 6.948095 6.333514 2.534331 0.000000 2.780425 9.198514 4.383978 7.005939 4.716921 6.807302 2.421040 8.328775 6.087479 8.148939 6.988529 3.767173 1.422373 0.000000 4.637800 8.049132 2.903425 6.811820 4.457004 5.801467 2.507369 7.857419 5.564352 7.224843 7.298984 3.058122 1.420668 2.460812 0.000000 1.825363 10.369084 5.358843 8.365999 6.039109 7.998006 3.710233 9.656153 7.384294 9.376501 8.389489 4.961070 2.435812 1.403427 2.812513 0.000000 4.101660 9.391956 4.265665 8.214341 5.849245 7.185619 3.772357 9.267803 6.974918 8.608679 8.651604 4.464150 2.440391 2.814818 1.410713 2.412571 0.000000 2.797174 10.492029 5.350181 8.932180 6.550463 8.198672 4.272340 10.109386 7.802240 9.615963 9.162273 5.279668 2.849794 2.463254 2.470069 1.407198 1.413809 0.000000 11.621928 2.857705 5.843890 2.152206 4.297553 3.169742 6.592029 1.105551 3.060849 2.209207 2.946963 5.521012 7.950073 8.940921 8.519654 10.272817 9.922646 10.748049 0.000000 11.656434 2.850175 5.877316 2.151080 4.322694 3.182956 6.623737 1.104891 3.077899 2.210907 2.985262 5.552333 7.985401 8.974821 8.558397 10.309225 9.963059 10.787536 1.802678 0.000000 9.152229 5.525743 5.383239 2.149193 3.097114 4.174882 4.824615 3.272167 2.987715 4.355947 1.109618 4.427380 6.199419 6.759068 7.224538 8.147891 8.537151 8.972867 3.338769 3.863526 0.000000 8.876730 5.623189 5.238985 2.140252 2.905393 4.157023 4.577618 3.388081 2.910627 4.425434 1.109093 4.235578 5.956887 6.490473 7.014934 7.886589 8.321834 8.733252 3.933850 3.581198 1.807808 0.000000 10.482865 5.170800 6.259317 2.095858 3.993500 4.410753 6.007371 2.676871 3.426663 4.132585 1.101101 5.427081 7.424727 8.052608 8.387304 9.455458 9.743400 10.250075 2.826345 2.761819 1.782232 1.771707 0.000000 7.187877 5.468309 3.254317 2.495644 1.021691 3.301076 2.431327 3.922711 2.050594 4.237380 2.484995 2.113348 3.849184 4.578531 4.854443 5.966360 6.183166 6.682740 4.525847 4.549251 2.522185 2.250395 3.576580 0.000000 5.106071 7.154643 3.242590 4.563364 2.433459 4.793739 1.022230 5.946832 3.820627 5.998818 4.484757 2.097963 2.068435 2.505644 3.376911 3.905251 4.508746 4.750394 6.549979 6.577525 4.318427 4.033561 5.553907 2.089804 0.000000 2.890920 9.375119 4.907064 6.819050 4.698721 6.989741 2.644463 8.220331 6.090219 8.248779 6.577711 4.050330 2.197986 1.096034 3.460808 2.168993 3.910700 3.447351 8.797193 8.827369 6.295190 6.007226 7.597275 4.325460 2.278428 0.000000 5.728204 7.240742 2.191341 6.438261 4.200265 5.110814 2.760255 7.329204 5.102434 6.523374 7.129481 2.768556 2.178190 3.447293 1.090441 3.902946 2.184634 3.459309 7.999887 8.038905 7.132981 6.954278 8.193590 4.807330 3.759778 4.362553 0.000000 4.965134 9.687890 4.697235 8.881817 6.567506 7.612405 4.664642 9.827067 7.577465 9.019846 9.446022 5.140812 3.429588 3.909840 2.164567 3.406522 1.095023 2.168402 10.483906 10.525785 9.366090 9.168797 10.530648 7.015335 5.483406 5.005718 2.505896 0.000000 2.935568 11.512078 6.365840 10.023722 7.641322 9.245095 5.364884 11.191865 8.884213 10.665993 10.249517 6.358014 3.942661 3.451055 3.463166 2.180787 2.192659 1.092884 11.828496 11.869033 10.046830 9.808072 11.336088 7.772028 5.820066 4.343541 4.367670 2.516821 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0701198 0.1241287 0.1113913</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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 46163 LenC2= 7451 LenP2D= 24063.</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= 210 RedAO= T EigKep= 7.37D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29.</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">-1253.71383913291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1252.52657787047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.187261262444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.58569072632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.059112855851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.12875544736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.543064721038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.12686613221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001889315147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.14744227140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020576139189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17733708200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029894810600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17787935269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000542270692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17792873142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049378731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17796162455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032893122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813668204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175057491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813534269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001339349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813719493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001852246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813715662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813722710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813722985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813722992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813722992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.17813722992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1254.17813723</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.250660898782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.581061464432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.759053310036e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=250283798.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153848 IEndB=      153848 NGot=  2818572288 MDV=  2572985351</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2572985351 LenY=  2572940810</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.07561208e-01 -3.81834634e+00 3.17239742e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034681864 -0.029038446 -0.000217428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028702345 0.039974654 -0.000023107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006082277 0.028261826 0.000306887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004122813 -0.026107099 -0.002715668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006462462 -0.028954594 -0.000240782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001333164 0.031235768 -0.000400068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002164586 -0.012206896 0.000006800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004641006 -0.000244509 -0.000815594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003052804 0.000227860 0.000257944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002994010 -0.003122580 0.000597680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008099489 -0.007041457 0.001650191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013215739 -0.005373191 -0.000210525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032507097 0.003197101 -0.000136361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009221474 -0.018729822 -0.000131974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008598882 0.034357366 0.000400919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025886173 0.020911063 0.000159744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001657515 -0.001250425 0.000005493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018123790 0.008788379 0.000087565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007412013 -0.001975438 0.004198810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007456095 -0.001938496 -0.003438181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001895478 -0.007980809 0.008463514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003878879 -0.007016221 -0.006554477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003121297 0.000439949 -0.001067392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001473001 -0.005734648 -0.000039056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002499202 -0.005268670 -0.000040077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014290 -0.006222664 -0.000058465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011988336 -0.003700582 -0.000090915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875256 0.005224647 0.000042728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006101928 -0.000712064 0.000001797</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039974654</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012412485</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">-1254.20194356637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20210270241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159136041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20209606946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006632947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20210546290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009393436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217531765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069854750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217429602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001021622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217571881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001422789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217571884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217579352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217579561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217579570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217579578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20217579580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1254.20217580</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.249285532064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.525609513601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.732032630629e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=250283798.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153848 IEndB=      153848 NGot=  2818572288 MDV=  2572985351</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2572985351 LenY=  2572940810</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-100.711691 -18.763114 -18.738764 -14.082272 -14.072716 -14.065415 -13.988963 -10.066813 -10.037728 -9.997361 -9.982727 -9.980150 -9.976651 -9.958794 -9.935891 -9.927180 -9.925949 -9.917680 -9.190725 -7.016497 -7.002728 -7.002431 -1.000374 -0.965157 -0.934614 -0.901773 -0.875005 -0.830646 -0.817451 -0.768608 -0.715603 -0.700275 -0.684788 -0.671655 -0.620653 -0.586050 -0.581770 -0.562510 -0.533390 -0.514917 -0.499874 -0.489989 -0.469558 -0.462646 -0.450950 -0.428690 -0.428450 -0.414935 -0.411958 -0.409780 -0.397597 -0.393674 -0.380251 -0.376378 -0.353957 -0.350057 -0.347956 -0.332974 -0.325117 -0.312538 -0.281682 -0.278167 -0.258598 -0.250076 -0.236065 -0.223601 -0.217107 -0.210314 -0.196375 -0.080334 -0.058264 -0.050889 -0.026632 -0.014663 -0.013103 0.025385 0.035363 0.048161 0.069840 0.071094 0.083640 0.087623 0.100445 0.116629 0.123655 0.125678 0.130963 0.139059 0.147670 0.151493 0.166674 0.172718 0.187581 0.190879 0.198489 0.204959 0.214484 0.229420 0.235755 0.237323 0.252515 0.255545 0.264020 0.267307 0.272869 0.281550 0.284508 0.290273 0.297137 0.313326 0.331068 0.334952 0.339029 0.339972 0.348302 0.361803 0.365556 0.368199 0.377966 0.380837 0.387842 0.390207 0.395332 0.404505 0.406982 0.421353 0.434274 0.446494 0.457803 0.474513 0.484810 0.489437 0.500482 0.505379 0.514869 0.525605 0.581420 0.583336 0.597672 0.601345 0.610472 0.622357 0.629489 0.656001 0.660225 0.661429 0.676295 0.685229 0.704730 0.742592 0.758043 0.770438 0.781767 0.785225 0.793577 0.798723 0.811321 0.847050 0.862227 0.883391 0.888428 0.900410 0.911069 0.915756 0.949566 0.964315 0.990940 1.007341 1.022322 1.026107 1.039885 1.068477 1.081595 1.086170 1.098990 1.142371 1.173134 1.201401 1.237754 1.282472 1.326029 1.349732 1.366560 1.415874 1.461546 1.494873 1.677514 1.696511 5.866375 5.898802 5.901102 8.799850 22.252997 22.360448 22.396539 22.457594 22.490581 22.510016 22.541930 22.562585 22.622698 22.660306 22.753287 31.423438 31.466766 31.483518 31.551848 41.526548 41.549536 217.701795</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1355.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 04:06:34 2017</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O N N N N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.009700 -0.173469 -0.162936 -0.183744 -0.460543 -0.021197 -0.520062 -0.502945 0.312589 -0.011253 -0.664673 0.295903 0.546490 -0.447472 -0.346351 -0.121206 -0.218049 -0.228749 0.266509 0.268371 0.242980 0.230070 0.256152 0.307067 0.282104 0.246138 0.320095 0.242144 0.255737</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  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">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  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="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="210">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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="210">0.74383 1.22402 0.97460 1.01037 1.08770 0.93050 1.79215 1.79286 1.80253 0.22811 0.22807 0.22790 0.78862 0.79748 0.91439 0.76153 0.77659 0.98296 1.13254 0.85915 0.98036 0.84448 1.20332 1.16985 0.99673 0.33590 0.30769 0.35945 1.13254 0.85912 0.98075 0.85194 1.31330 1.02508 1.03926 0.41160 0.19704 0.37369 1.15911 0.83120 0.81327 0.68423 0.94298 0.93726 1.21766 0.10554 0.08095 0.44201 1.15909 0.83120 0.82006 0.73831 0.96059 0.97913 1.19540 0.15568 0.14149 0.49713 1.15985 0.83018 0.89337 0.77487 0.95276 1.03371 0.92072 0.01173 0.16074 0.31218 1.15910 0.83117 0.81851 0.75295 0.96210 0.97206 1.19331 0.15827 0.16968 0.49823 1.17430 0.81417 0.73555 0.65073 0.81426 0.87212 0.96247 0.08107 0.13125 0.24167 1.17444 0.81435 0.79125 0.15216 0.83799 0.89292 0.80094 -0.05409 0.07344 0.17739 1.17460 0.81404 0.79404 0.30554 0.86279 0.87296 0.73158 0.09505 0.14504 0.17652 1.17423 0.81447 0.73113 0.71419 0.96616 0.77725 0.95282 0.23834 0.08333 0.20346 1.17446 0.81439 0.79169 0.11784 0.83708 0.86348 0.79376 0.12609 0.03445 0.14423 1.17441 0.81411 0.76833 0.29376 0.81158 0.94565 0.80782 -0.10178 -0.22884 0.19949 1.17429 0.81409 0.74355 0.54740 0.89784 0.92707 0.81912 0.05907 0.19769 0.25675 1.17434 0.81411 0.75168 0.55525 0.94856 0.91101 0.77039 0.06996 0.11527 0.23195 1.17451 0.81397 0.75276 0.62762 0.84600 0.85925 0.82547 -0.05616 -0.04514 0.24652 1.17442 0.81411 0.75752 0.53328 0.91347 0.94335 0.74413 -0.05896 0.12635 0.24272 1.17437 0.81413 0.75221 0.52706 0.94992 0.88848 0.78346 0.16800 -0.03628 0.23443 0.50677 0.23117 0.50704 0.22937 0.50911 0.24665 0.51020 0.26056 0.50867 0.23254 0.49845 0.18991 0.50023 0.20715 0.51178 0.24509 0.50442 0.18355 0.51396 0.24907 0.51087 0.22935</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O N N N N C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.064218 -0.189469 -0.184328 -0.214192 -0.478072 -0.050114 -0.515388 -0.477586 0.339214 0.027842 -0.655374 0.302540 0.515459 -0.436876 -0.342518 -0.044803 -0.190403 -0.255792 0.262065 0.263596 0.244236 0.229236 0.258782 0.311635 0.292615 0.243133 0.312031 0.236969 0.259782</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">3.62575817e-01 -3.75537760e+00 4.40293591e-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">0.9216 -9.5452 0.1119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5903</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.1334 -108.4304 -113.5797</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">42.1218 -0.3844 0.0433</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4189 8.2841 3.1348 42.1218 -0.3844 0.0433</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.1258 8.8136 0.2786 -1.5157 -71.5859 1.8131 -53.3686 15.1710 0.1638 0.5562</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10750.7892 -1276.6497 -128.0340 1275.6229 1.2340 408.3353 2.7474 -1.2170 -0.2503 -1994.9651 -1733.2477 -250.5656 1.8857 0.1179 61.7618</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">-1254.2021758</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.818E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.933E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.4896815,6.1590016,2.3306799,31.3165451,-0.2857675,0.0322086</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H11Cl1N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3625758 -3.7553776 0.0440294</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.99432419"
                        y3="-1.83310833"
                        z3="-0.00821517">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000049884 -0.000055063 0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027139 0.000013168 -0.000014589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007305 0.000070939 0.000034745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012817 -0.000091566 0.000074501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000094444 0.000034152 0.000010333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000137049 -0.000027646 -0.000021440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000109892 -0.000002917 0.000013435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000050811 0.000019626 -0.000077379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017382 0.000120532 0.000023655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000157811 -0.000031269 0.000029058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020579 0.000060626 -0.000068841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000158002 0.000023026 -0.000061441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000041158 -0.000045750 0.000007323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000118047 -0.000031360 0.000001836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000166073 -0.000117675 -0.000001701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007149 0.000115169 0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016424 0.000159097 -0.000000924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000072182 -0.000121216 -0.000002314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000039746 0.000008520 0.000013101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000045816 -0.000000028 -0.000008562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000045481 -0.000013736 0.000043786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015822 -0.000023245 -0.000041110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000031476 0.000026719 0.000053036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003396 -0.000055933 0.000019466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022725 -0.000067021 -0.000017394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001301 -0.000024427 0.000002576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000015380 0.000051343 -0.000006963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007192 -0.000001013 -0.000004249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000030667 0.000006945 -0.000001855</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.3935584"
                        y3="1.88295062"
                        z3="-0.00585749"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.26114074"
                        y3="1.50401992"
                        z3="0.00089704"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.6564208"
                        y3="-1.23255738"
                        z3="-0.01769148"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.35617442"
                        y3="-0.60670266"
                        z3="-0.01154737"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.15293914"
                        y3="1.03938921"
                        z3="-0.01669277"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.97300825"
                        y3="-0.50500109"
                        z3="-0.00856882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.97336734"
                        y3="-0.57792763"
                        z3="0.00945758"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.69352139"
                        y3="-0.22017472"
                        z3="-0.01452118"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.57282718"
                        y3="0.93731547"
                        z3="-0.00527904"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.4360402"
                        y3="-2.67685498"
                        z3="0.04950718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.20990067"
                        y3="0.25737715"
                        z3="-0.00600719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.30993187"
                        y3="-0.01328446"
                        z3="-0.0014887"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.34526121"
                        y3="-0.98858117"
                        z3="-0.00729873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6391097"
                        y3="1.36866505"
                        z3="0.01099626"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.68276989"
                        y3="-0.56357522"
                        z3="-0.00039747"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9974201"
                        y3="1.74953271"
                        z3="0.01765181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.04209522"
                        y3="0.79691537"
                        z3="0.01216963"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.54514814"
                        y3="-0.81442261"
                        z3="0.92563452"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.58585063"
                        y3="-0.82415132"
                        z3="-0.87655735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.02383799"
                        y3="-3.00074315"
                        z3="1.02748311"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.76868963"
                        y3="-3.03219273"
                        z3="-0.76195225"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.39993377"
                        y3="-3.19080194"
                        z3="-0.08902473"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.19023693"
                        y3="-1.61482865"
                        z3="-0.01105613"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.89760112"
                        y3="-1.52440834"
                        z3="-0.01729754"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1122987"
                        y3="-2.05952524"
                        z3="-0.01719682"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.84345608"
                        y3="2.11430625"
                        z3="0.01499294"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.24932149"
                        y3="2.8151442"
                        z3="0.02735665"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.09188959"
                        y3="1.10072566"
                        z3="0.0174035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.59629999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,13,15H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,15,14,8,16,13,10,9,12,1,7,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:29ClO1O1NNN2NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s2s6s8;s4;s3s5s7;s7;s13;s13;s1s14;s15;s16s17;s8;s8;s11;s11;s11;s5;s7;s14;s15;s17;s18;/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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000162834</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H11ClN4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.99432"
                        y3="-1.83311"
                        z3="-0.00822"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.39356"
                        y3="1.88295"
                        z3="-0.00586"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.26114"
                        y3="1.50402"
                        z3="0.0009"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.65642"
                        y3="-1.23256"
                        z3="-0.01769"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.35617"
                        y3="-0.6067"
                        z3="-0.01155"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.15294"
                        y3="1.03939"
                        z3="-0.01669"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.97301"
                        y3="-0.5050"
                        z3="-0.00857"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.97337"
                        y3="-0.57793"
                        z3="0.00946"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.69352"
                        y3="-0.22018"
                        z3="-0.01452"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.57283"
                        y3="0.93732"
                        z3="-0.00528"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.43604"
                        y3="-2.67686"
                        z3="0.04951"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.2099"
                        y3="0.25738"
                        z3="-0.00601"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.30993"
                        y3="-0.01328"
                        z3="-0.00149"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.34526"
                        y3="-0.98858"
                        z3="-0.0073"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.63911"
                        y3="1.36867"
                        z3="0.0110"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.68277"
                        y3="-0.56358"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.99742"
                        y3="1.74953"
                        z3="0.01765"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.04209"
                        y3="0.79692"
                        z3="0.01217"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.54515"
                        y3="-0.81442"
                        z3="0.92564"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.58585"
                        y3="-0.82415"
                        z3="-0.87656"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.02384"
                        y3="-3.00074"
                        z3="1.02748"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.76869"
                        y3="-3.03219"
                        z3="-0.76195"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.39993"
                        y3="-3.1908"
                        z3="-0.08903"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.19024"
                        y3="-1.61483"
                        z3="-0.01106"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.8976"
                        y3="-1.52441"
                        z3="-0.0173"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1123"
                        y3="-2.05952"
                        z3="-0.0172"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.84346"
                        y3="2.11431"
                        z3="0.01499"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.24932"
                        y3="2.81514"
                        z3="0.02736"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.09189"
                        y3="1.10073"
                        z3="0.0174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 11 Cl 1 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.59629999999987</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/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,13,15H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,15,14,8,16,13,10,9,12,1,7,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:29ClO1O1NNN2NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s2s6s8;s4;s3s5s7;s7;s13;s13;s1s14;s15;s16s17;s8;s8;s11;s11;s11;s5;s7;s14;s15;s17;s18;/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-31491.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=000162834-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000162834</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000228 0.000068 0.153198 0.032139</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.647137e-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">1290.0892108792</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.994324"
                                 y3="-1.833108"
                                 z3="-0.008215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.393558"
                                 y3="1.882951"
                                 z3="-0.005857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.261141"
                                 y3="1.50402"
                                 z3="0.000897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.656421"
                                 y3="-1.232557"
                                 z3="-0.017691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.356174"
                                 y3="-0.606703"
                                 z3="-0.011547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.152939"
                                 y3="1.039389"
                                 z3="-0.016693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.973008"
                                 y3="-0.505001"
                                 z3="-0.008569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.973367"
                                 y3="-0.577928"
                                 z3="0.009458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.693521"
                                 y3="-0.220175"
                                 z3="-0.014521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.572827"
                                 y3="0.937315"
                                 z3="-0.005279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.43604"
                                 y3="-2.676855"
                                 z3="0.049507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.209901"
                                 y3="0.257377"
                                 z3="-0.006007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.309932"
                                 y3="-0.013284"
                                 z3="-0.001489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.345261"
                                 y3="-0.988581"
                                 z3="-0.007299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.63911"
                                 y3="1.368665"
                                 z3="0.010996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.68277"
                                 y3="-0.563575"
                                 z3="-0.000397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.99742"
                                 y3="1.749533"
                                 z3="0.017652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.042095"
                                 y3="0.796915"
                                 z3="0.01217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.545148"
                                 y3="-0.814423"
                                 z3="0.925635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.585851"
                                 y3="-0.824151"
                                 z3="-0.876557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.023838"
                                 y3="-3.000743"
                                 z3="1.027483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.76869"
                                 y3="-3.032193"
                                 z3="-0.761952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.399934"
                                 y3="-3.190802"
                                 z3="-0.089025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.190237"
                                 y3="-1.614829"
                                 z3="-0.011056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.897601"
                                 y3="-1.524408"
                                 z3="-0.017298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.112299"
                                 y3="-2.059525"
                                 z3="-0.017197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.843456"
                                 y3="2.114306"
                                 z3="0.014993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.249321"
                                 y3="2.815144"
                                 z3="0.027357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.09189"
                                 y3="1.100726"
                                 z3="0.017403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 11 Cl 1 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.59629999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,13,15H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,15,14,8,16,13,10,9,12,1,7,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:29ClO1O1NNN2NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s2s6s8;s4;s3s5s7;s7;s13;s13;s1s14;s15;s16s17;s8;s8;s11;s11;s11;s5;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 11.978855 0.000000 7.089947 5.146391 0.000000 9.669417 3.567096 4.360863 0.000000 7.452107 4.743298 2.377899 2.383877 0.000000 9.587686 2.394178 2.928940 2.327065 2.436803 0.000000 5.193985 6.799668 2.357833 4.686260 2.331403 4.405524 0.000000 11.039295 2.496542 5.151665 1.470926 3.617368 2.435232 5.946849 0.000000 8.836303 3.422486 2.981536 1.397177 1.392088 1.340735 3.677580 2.307869 0.000000 10.924282 1.252129 4.348773 2.355483 3.568037 1.423598 5.730320 1.567358 2.207184 0.000000 9.468210 4.962537 5.249958 1.462559 2.935149 3.727600 4.915285 2.602013 2.567238 3.789131 0.000000 6.546949 5.432568 1.247715 3.754802 1.435481 3.045181 1.407303 4.836174 2.529130 4.415591 4.361281 0.000000 4.109325 7.933441 2.985403 6.089684 3.713836 5.563390 1.424500 7.305162 5.007746 6.948095 6.333514 2.534331 0.000000 2.780425 9.198514 4.383978 7.005939 4.716921 6.807302 2.421040 8.328775 6.087478 8.148938 6.988529 3.767173 1.422373 0.000000 4.637799 8.049132 2.903425 6.811820 4.457004 5.801467 2.507370 7.857419 5.564352 7.224843 7.298984 3.058123 1.420668 2.460811 0.000000 1.825363 10.369084 5.358844 8.365999 6.039108 7.998006 3.710233 9.656153 7.384294 9.376501 8.389489 4.961071 2.435812 1.403427 2.812513 0.000000 4.101660 9.391955 4.265665 8.214341 5.849245 7.185619 3.772357 9.267802 6.974918 8.608679 8.651604 4.464150 2.440391 2.814818 1.410713 2.412571 0.000000 2.797173 10.492028 5.350181 8.932179 6.550462 8.198671 4.272339 10.109386 7.802239 9.615963 9.162273 5.279668 2.849794 2.463254 2.470068 1.407198 1.413809 0.000000 11.621928 2.857706 5.843890 2.152206 4.297553 3.169742 6.592028 1.105551 3.060850 2.209207 2.946963 5.521012 7.950073 8.940921 8.519655 10.272817 9.922646 10.748048 0.000000 11.656434 2.850175 5.877316 2.151080 4.322695 3.182956 6.623737 1.104891 3.077900 2.210906 2.985263 5.552333 7.985402 8.974821 8.558398 10.309226 9.963059 10.787536 1.802678 0.000000 9.152229 5.525743 5.383239 2.149193 3.097114 4.174882 4.824615 3.272166 2.987715 4.355946 1.109617 4.427379 6.199419 6.759067 7.224538 8.147891 8.537151 8.972867 3.338768 3.863526 0.000000 8.876730 5.623189 5.238985 2.140252 2.905393 4.157023 4.577618 3.388081 2.910627 4.425433 1.109093 4.235578 5.956888 6.490474 7.014934 7.886590 8.321835 8.733252 3.933850 3.581198 1.807807 0.000000 10.482865 5.170800 6.259317 2.095859 3.993500 4.410753 6.007371 2.676870 3.426663 4.132585 1.101101 5.427081 7.424728 8.052608 8.387305 9.455458 9.743400 10.250075 2.826345 2.761819 1.782233 1.771707 0.000000 7.187877 5.468309 3.254317 2.495644 1.021691 3.301076 2.431327 3.922710 2.050594 4.237380 2.484995 2.113348 3.849184 4.578531 4.854443 5.966361 6.183166 6.682740 4.525847 4.549251 2.522184 2.250395 3.576580 0.000000 5.106071 7.154642 3.242590 4.563364 2.433458 4.793739 1.022229 5.946832 3.820627 5.998817 4.484757 2.097962 2.068435 2.505644 3.376911 3.905252 4.508746 4.750394 6.549978 6.577525 4.318428 4.033561 5.553908 2.089804 0.000000 2.890919 9.375119 4.907064 6.819050 4.698721 6.989741 2.644463 8.220331 6.090219 8.248779 6.577712 4.050330 2.197986 1.096034 3.460808 2.168992 3.910700 3.447350 8.797193 8.827370 6.295191 6.007227 7.597275 4.325460 2.278429 0.000000 5.728204 7.240741 2.191341 6.438261 4.200265 5.110813 2.760254 7.329204 5.102434 6.523374 7.129481 2.768556 2.178190 3.447292 1.090441 3.902946 2.184634 3.459309 7.999887 8.038905 7.132981 6.954278 8.193590 4.807330 3.759777 4.362552 0.000000 4.965133 9.687889 4.697235 8.881817 6.567505 7.612404 4.664642 9.827066 7.577465 9.019845 9.446021 5.140812 3.429587 3.909840 2.164567 3.406522 1.095023 2.168403 10.483906 10.525784 9.366090 9.168797 10.530648 7.015335 5.483405 5.005717 2.505896 0.000000 2.935568 11.512078 6.365840 10.023722 7.641322 9.245095 5.364885 11.191866 8.884213 10.665993 10.249517 6.358015 3.942662 3.451056 3.463166 2.180787 2.192659 1.092885 11.828497 11.869033 10.046831 9.808073 11.336089 7.772028 5.820066 4.343541 4.367670 2.516821 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H11ClN4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.806425"
                                 y3="1.369017"
                                 z3="-0.010052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.758556"
                                 y3="-1.752543"
                                 z3="-0.004238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.613406"
                                 y3="-1.639792"
                                 z3="0.003479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.862466"
                                 y3="1.268835"
                                 z3="-0.021558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.597703"
                                 y3="0.524758"
                                 z3="-0.013434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.47727"
                                 y3="-1.026122"
                                 z3="-0.015973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.723091"
                                 y3="0.302626"
                                 z3="-0.009486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.21154"
                                 y3="0.683311"
                                 z3="0.006428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.953265"
                                 y3="0.207973"
                                 z3="-0.016099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.889973"
                                 y3="-0.850661"
                                 z3="-0.005228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.56763"
                                 y3="2.699917"
                                 z3="0.042903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.497699"
                                 y3="-0.397489"
                                 z3="-0.005833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.032766"
                                 y3="-0.257624"
                                 z3="-0.001007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.117196"
                                 y3="0.662758"
                                 z3="-0.008371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.289961"
                                 y3="-1.654733"
                                 z3="0.014276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.430909"
                                 y3="0.169098"
                                 z3="-0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.626732"
                                 y3="-2.105391"
                                 z3="0.022123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.719321"
                                 y3="-1.208141"
                                 z3="0.015134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.770523"
                                 y3="0.950883"
                                 z3="0.921954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.810253"
                                 y3="0.959172"
                                 z3="-0.880267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.139439"
                                 y3="3.003949"
                                 z3="1.020383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.882593"
                                 y3="3.018641"
                                 z3="-0.769025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.503594"
                                 y3="3.262799"
                                 z3="-0.096948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.379801"
                                 y3="1.522942"
                                 z3="-0.014849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.700558"
                                 y3="1.324551"
                                 z3="-0.020224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.939988"
                                 y3="1.744304"
                                 z3="-0.02043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.456774"
                                 y3="-2.358177"
                                 z3="0.01946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.82313"
                                 y3="-3.182592"
                                 z3="0.033985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.75198"
                                 y3="-1.565878"
                                 z3="0.021306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 11 Cl 1 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.59629999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,13,15H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,15,14,8,16,13,10,9,12,1,7,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:29ClO1O1NNN2NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s2s6s8;s4;s3s5s7;s7;s13;s13;s1s14;s15;s16s17;s8;s8;s11;s11;s11;s5;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0701198 0.1241287 0.1113913</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= 9045 NPrTT= 46163 LenC2= 7451 LenP2D= 24063.</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= 210 RedAO= T EigKep= 7.37D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29.</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">-1253.76415502788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1252.52387922848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.240275799404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1253.55130605291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.027426824428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.16048780019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.609181747282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.15259883741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007888962780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.16862145733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016022619920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20156130793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032939850596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20201507880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000453770876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20204331281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028234004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20207210741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028794602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20215262712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080519711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20215123829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001388831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20215301610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001777812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20215297887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20215304280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20215304684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20215304693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1254.20215304695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1254.20215305</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.249285824102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.525610264335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.732033076307e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=250284142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      154192 IEndB=      154192 NGot=  2818572288 MDV=  2572985007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2572985007 LenY=  2572940466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 2818571784 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=250138783.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 5.25D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 1.49D+02 1.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 6.50D-01 9.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 6.16D-04 2.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 2.26D-07 5.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 1.97D-11 4.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 2.91D-15 5.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 445 with 90 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 177.85 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">285.598 -11.455 175.673 0.042 -0.065 72.271</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">447.667 -53.758 386.501 -0.042 -1.098 109.539</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">PT1236.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 04:09:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-100.71167 -18.76311 -18.73876 -14.08227 -14.07272 -14.06541 -13.98897 -10.06681 -10.03773 -9.99736 -9.98272 -9.98014 -9.97665 -9.95879 -9.93588 -9.92717 -9.92594 -9.91767 -9.19071 -7.01648 -7.00271 -7.00241 -1.00037 -0.96516 -0.93461 -0.90177 -0.87500 -0.83065 -0.81744 -0.76860 -0.71560 -0.70028 -0.68478 -0.67165 -0.62065 -0.58605 -0.58177 -0.56251 -0.53339 -0.51492 -0.49987 -0.48998 -0.46956 -0.46264 -0.45095 -0.42869 -0.42845 -0.41494 -0.41196 -0.40978 -0.39759 -0.39368 -0.38025 -0.37637 -0.35395 -0.35006 -0.34795 -0.33297 -0.32512 -0.31254 -0.28168 -0.27817 -0.25860 -0.25007 -0.23606 -0.22360 -0.21711 -0.21032 -0.19638</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.08033 -0.05826 -0.05089 -0.02662 -0.01466 -0.01310 0.02538 0.03536 0.04816 0.06984 0.07109 0.08364 0.08763 0.10045 0.11663 0.12366 0.12568 0.13096 0.13906 0.14767 0.15149 0.16668 0.17271 0.18758 0.19089 0.19848 0.20495 0.21448 0.22942 0.23579 0.23734 0.25252 0.25556 0.26405 0.26734 0.27287 0.28155 0.28449 0.29029 0.29713 0.31331 0.33108 0.33495 0.33905 0.33999 0.34831 0.36181 0.36556 0.36821 0.37795 0.38088 0.38784 0.39020 0.39540 0.40455 0.40697 0.42136 0.43427 0.44649 0.45781 0.47451 0.48480 0.48943 0.50049 0.50538 0.51487 0.52560 0.58142 0.58333 0.59764 0.60134 0.61046 0.62235 0.62948 0.65601 0.66024 0.66144 0.67630 0.68524 0.70473 0.74259 0.75804 0.77043 0.78177 0.78523 0.79357 0.79872 0.81132 0.84705 0.86224 0.88342 0.88845 0.90043 0.91110 0.91576 0.94957 0.96432 0.99095 1.00733 1.02232 1.02612 1.03989 1.06848 1.08158 1.08618 1.09902 1.14237 1.17314 1.20140 1.23775 1.28248 1.32603 1.34973 1.36655 1.41588 1.46155 1.49487 1.67749 1.69655 5.86636 5.89879 5.90111 8.79988 22.25301 22.36045 22.39654 22.45759 22.49059 22.51003 22.54194 22.56258 22.62271 22.66031 22.75330 31.42344 31.46677 31.48352 31.55184 41.52655 41.54954 217.70181</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl O O N N N N C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.064195 -0.189464 -0.184412 -0.214033 -0.478107 -0.050074 -0.515431 -0.477680 0.338981 0.027907 -0.655376 0.302737 0.515621 -0.436919 -0.342557 -0.044788 -0.190447 -0.255823 0.262076 0.263603 0.244236 0.229234 0.258783 0.311636 0.292620 0.243122 0.312007 0.236970 0.259776</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.064195 -0.189464 -0.184412 -0.214033 -0.166471 -0.050074 -0.222811 0.047998 0.338981 0.027907 0.076876 0.302737 0.515621 -0.193797 -0.030550 -0.044788 0.046523 0.003953</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.56496782e-01 3.73166735e+00 3.68339775e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.85597686e+02 -1.14551424e+01 1.75672988e+02 4.22318579e-02 -6.53492842e-02 7.22712228e+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">-32.8216 -6.7572 -3.9358 -2.4861 -0.0022 -0.0022 -0.0019 30.1905 42.9006</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">-32.7942 30.1840 42.8804 49.9461 54.8783 70.2745 117.5927 135.2495 173.6538 181.8189 186.9089 222.0359 229.0206 245.7629 287.6607 350.1817 364.2396 409.2847 423.2724 442.8021 522.6372 542.5559 552.5882 562.6120 577.5514 604.6420 657.5138 682.8285 685.7916 694.5366 713.6120 764.9763 791.0600 804.1808 843.5094 854.8877 908.5719 913.9461 962.7978 977.2692 979.6581 993.2350 1023.2644 1072.9863 1094.6131 1099.1936 1103.0757 1148.7647 1155.0415 1175.3226 1182.0760 1214.9435 1254.3041 1280.5169 1304.9929 1349.2202 1369.3733 1412.0431 1438.9342 1457.9713 1470.1780 1480.1162 1485.4452 1501.0502 1525.5843 1547.1832 1590.4259 1613.6497 1670.7975 1695.9567 2942.6697 3003.4788 3011.3286 3067.3815 3102.1857 3136.8952 3149.9328 3180.9221 3204.5754 3520.0143 3538.6330</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">5.3413 6.3336 4.0832 2.3070 3.6993 2.3125 2.7365 10.0515 4.8449 5.6247 4.8013 2.6236 3.3886 9.3850 4.9458 6.7633 6.3412 8.6198 1.7968 2.5286 5.1236 2.6634 7.0747 3.0381 6.1359 1.4101 7.2515 2.5215 7.6462 7.2276 10.5689 6.8853 1.3034 6.9577 5.8398 1.6190 6.3063 1.3640 2.0615 5.8233 6.4730 1.3138 2.1359 2.2133 3.8877 1.5793 1.3033 2.0901 1.3796 2.2836 1.1267 1.9822 1.9023 3.8720 1.6281 2.3830 4.5516 3.3153 1.0987 1.2514 2.5634 1.0544 1.1445 2.2986 4.2302 2.0727 4.3722 6.5687 10.9076 5.9470 1.0386 1.0575 1.1020 1.1062 1.0941 1.0924 1.0890 1.0958 1.0953 1.0766 1.0753</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0034 0.0034 0.0044 0.0034 0.0066 0.0067 0.0223 0.1083 0.0861 0.1096 0.0988 0.0762 0.1047 0.3340 0.2411 0.4886 0.4957 0.8507 0.1897 0.2921 0.8246 0.4619 1.2728 0.5666 1.2059 0.3037 1.8471 0.6927 2.1188 2.0542 3.1711 2.3739 0.4806 2.6511 2.4481 0.6971 3.0672 0.6713 1.1259 3.2768 3.6602 0.7636 1.3177 1.5013 2.7445 1.1242 0.9344 1.6251 1.0844 1.8586 0.9276 1.7239 1.7633 3.7407 1.6336 2.5559 5.0287 3.8946 1.3403 1.5673 3.2645 1.3610 1.4879 3.0514 5.8007 2.9233 6.5160 10.0773 17.9402 10.0780 5.2990 5.6206 5.8875 6.1321 6.2038 6.3336 6.3662 6.5329 6.6271 7.8598 7.9334</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">1.1104 0.3653 11.0922 2.2179 3.5772 0.0377 0.5603 0.4405 0.8609 0.7498 0.8883 11.6313 3.0162 0.3381 1.6822 4.2192 7.1508 4.5707 1.4051 5.5413 5.5447 2.2937 18.8134 23.5990 5.0888 112.4761 9.2170 22.3311 9.7699 8.6247 42.1097 5.7253 55.9298 39.2406 12.8028 48.3460 9.2976 4.4186 1.8360 39.1153 13.2216 4.0107 2.0071 80.5535 602.4358 1.3503 57.6234 80.0997 15.2406 85.2391 7.0282 96.8736 27.3854 13.5796 72.3555 22.2265 253.8529 38.5682 0.3974 251.8319 540.7311 28.6958 61.2380 1000.3782 251.9371 254.2186 149.1763 77.6714 277.5821 98.2023 66.4068 15.0903 36.1505 10.7394 9.3559 6.9307 8.0163 2.3746 8.5769 3.4927 17.5580</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000011445 -0.000032331 -0.000043283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000017390 0.000010658 0.000049635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000027540 -0.000069560 0.000027372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000001431 -0.000060336 -0.000016668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000039482 -0.000006823 0.000003565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000008262 0.000046073 -0.000003393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000006880 -0.000008805 -0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000005840 -0.000025358 -0.000003613</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.393558"
                        y3="1.882951"
                        z3="-0.005857"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.261141"
                        y3="1.50402"
                        z3="0.000897"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.656421"
                        y3="-1.232557"
                        z3="-0.017691"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.356174"
                        y3="-0.606703"
                        z3="-0.011547"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.152939"
                        y3="1.039389"
                        z3="-0.016693"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.973008"
                        y3="-0.505001"
                        z3="-0.008569"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.973367"
                        y3="-0.577928"
                        z3="0.009458"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.693521"
                        y3="-0.220175"
                        z3="-0.014521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.572827"
                        y3="0.937315"
                        z3="-0.005279"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.43604"
                        y3="-2.676855"
                        z3="0.049507"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.209901"
                        y3="0.257377"
                        z3="-0.006007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.309932"
                        y3="-0.013284"
                        z3="-0.001489"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.345261"
                        y3="-0.988581"
                        z3="-0.007299"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.63911"
                        y3="1.368665"
                        z3="0.010996"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.68277"
                        y3="-0.563575"
                        z3="-0.000397"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.99742"
                        y3="1.749533"
                        z3="0.017652"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.042095"
                        y3="0.796915"
                        z3="0.01217"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.545148"
                        y3="-0.814423"
                        z3="0.925635"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.585851"
                        y3="-0.824151"
                        z3="-0.876557"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.023838"
                        y3="-3.000743"
                        z3="1.027483"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.76869"
                        y3="-3.032193"
                        z3="-0.761952"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.399934"
                        y3="-3.190802"
                        z3="-0.089025"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.190237"
                        y3="-1.614829"
                        z3="-0.011056"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.897601"
                        y3="-1.524408"
                        z3="-0.017298"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.112299"
                        y3="-2.059525"
                        z3="-0.017197"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.843456"
                        y3="2.114306"
                        z3="0.014993"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.249321"
                        y3="2.815144"
                        z3="0.027357"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.09189"
                        y3="1.100726"
                        z3="0.017403"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.59629999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5,13,15H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,18,15,14,8,16,13,10,9,12,1,7,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:29ClO1O1NNN2NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s4;s4s5s6;s2s6s8;s4;s3s5s7;s7;s13;s13;s1s14;s15;s16s17;s8;s8;s11;s11;s11;s5;s7;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
