<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267347</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.59645"
                        y3="2.3790"
                        z3="-0.36355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.51988"
                        y3="1.89637"
                        z3="0.06813"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.9722"
                        y3="0.03633"
                        z3="-0.1970"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.31201"
                        y3="1.15742"
                        z3="0.27497"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.2668"
                        y3="-2.21896"
                        z3="0.05064"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.48797"
                        y3="-1.01217"
                        z3="0.08531"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.86699"
                        y3="-0.54465"
                        z3="0.25299"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.1352"
                        y3="-1.8547"
                        z3="0.02704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.77972"
                        y3="0.72912"
                        z3="0.01398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.65019"
                        y3="-0.39201"
                        z3="-0.14546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.91838"
                        y3="-0.72924"
                        z3="0.01001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.41301"
                        y3="0.59953"
                        z3="0.09544"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.76938"
                        y3="-1.83531"
                        z3="-0.14725"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.16988"
                        y3="-1.67909"
                        z3="-0.22797"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.92698"
                        y3="1.49392"
                        z3="-0.06308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.92623"
                        y3="0.48113"
                        z3="0.53028"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.48715"
                        y3="-0.04146"
                        z3="0.20408"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.23113"
                        y3="1.28587"
                        z3="-0.73147"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.75459"
                        y3="1.46533"
                        z3="0.21829"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.36448"
                        y3="-2.84426"
                        z3="-0.21073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.82746"
                        y3="-2.53666"
                        z3="-0.34931"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.74918"
                        y3="-2.00504"
                        z3="0.02706"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.44042"
                        y3="1.76557"
                        z3="0.86872"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.31469"
                        y3="1.93257"
                        z3="-0.99201"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.84018"
                        y3="-0.04116"
                        z3="0.90339"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.57707"
                        y3="1.15717"
                        z3="1.34748"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.52604"
                        y3="0.64551"
                        z3="-1.58371"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.36413"
                        y3="1.90907"
                        z3="-1.03724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C10H10ClN3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.5776999999999</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/C10H10ClN3O4/c11-3-4-14(13-16)10(15)12-7-1-2-8-9(5-7)18-6-17-8/h1-2,5,12H,3-4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,12,15,11,10,9,17,1,6,8,7,4,5,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28ClOOO1O1NNN2C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s5s7;s2;s3s9;s6;s9s11;s11;s10s13;s2s3;s7;s4s6s7;s1s16;s12;s13;s14;s6;s15;s15;s16;s16;s18;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-1230.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=000267347.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267347</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 11 11 12 13 13 14 15 15 16 16 16 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">18 9 15 10 15 17 8 11 17 22 8 16 17 10 12 14 12 13 19 14 20 21 23 24 18 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7873 1.3832 1.4694 1.3906 1.4644 1.2137 1.189 1.4365 1.3981 1.0283 1.3562 1.5004 1.4695 1.4283 1.3753 1.3763 1.4204 1.4044 1.0946 1.4115 1.089 1.0874 1.098 1.098 1.5273 1.1168 1.1166 1.1061 1.1107</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">9 10 11 11 17 8 8 16 5 2 2 10 3 3 9 6 6 12 9 9 11 11 11 14 10 10 13 2 2 2 3 3 23 7 7 7 18 18 25 4 4 6 1 1 1 16 16 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">15 15 17 22 22 16 17 17 7 10 12 12 9 14 14 12 13 13 11 19 19 14 20 20 13 21 21 3 23 24 23 24 24 18 25 26 25 26 26 6 7 7 16 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">106.1286 105.8925 124.5663 115.8425 119.58 123.4767 120.7253 115.7814 118.7406 109.9162 127.5155 122.5682 109.9826 128.1419 121.8755 121.4677 116.3579 122.174 115.5086 121.9975 122.4939 121.3638 120.7247 117.9116 116.5098 122.2189 121.2713 108.08 107.7128 107.7132 108.0235 108.0205 117.0001 110.3957 108.6483 109.1737 111.0415 110.3671 107.1297 125.9911 118.1511 115.8568 107.7404 108.0009 108.048 112.627 111.5469 108.715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">15 15 9 9 9 15 15 10 10 10 17 17 22 22 11 11 22 22 16 17 8 8 8 17 17 17 8 8 16 16 2 2 12 12 2 2 10 10 3 3 9 9 6 6 13 13 6 6 12 12 11 11 20 20 7 7 7 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 15 15 15 10 10 15 15 15 11 11 11 11 17 17 17 17 8 8 16 16 16 16 16 16 17 17 17 17 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">10 12 3 23 24 9 14 2 23 24 12 13 12 13 4 7 4 7 5 5 18 25 26 18 25 26 4 6 4 6 3 14 3 14 11 19 11 19 13 21 13 21 9 19 9 19 14 20 14 20 10 21 10 21 1 27 28 1 27 28 1 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.0161 179.9736 0.0277 -116.456 116.5081 0.0191 -179.9821 -0.0287 116.2531 -116.3094 2.0467 -178.1604 -179.1779 0.6149 -0.898 179.4649 -179.6307 0.7323 -0.1532 -178.6093 -100.2884 21.701 138.2178 78.2377 -159.7729 -43.2561 172.4844 -7.8487 -6.0855 173.5814 -0.0019 179.9992 -179.9922 0.0089 179.9958 -0.0292 -0.0156 179.9593 -179.9775 0.0051 0.0212 -179.9963 179.773 -0.2018 -0.0077 -179.9825 -179.7524 0.2466 0.0389 -179.9621 -0.0441 179.9732 179.9568 -0.0259 174.9816 55.9781 -66.5911 54.4142 -64.5893 172.8415 -64.2346 176.7619 54.1927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7319 LenP2D= 23825.</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= 208 RedAO= T EigKep= 3.75D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 9 out of a maximum of 150</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00099 0.00357 0.00761 0.00778 0.01000 0.01205 0.01407 0.01709 0.01756 0.01813 0.01931 0.01950 0.01989 0.02016 0.02035 0.02140 0.02193 0.02245 0.04310 0.04695 0.04938 0.05399 0.05943 0.07337 0.09152 0.10045 0.11539 0.11813 0.11981 0.15658 0.15851 0.15978 0.16000 0.16008 0.16148 0.21218 0.22127 0.22429 0.22785 0.22960 0.23635 0.24309 0.24600 0.24675 0.24743 0.25023 0.26248 0.27940 0.29818 0.31855 0.31910 0.32115 0.32525 0.32991 0.33096 0.33815 0.33903 0.33917 0.34363 0.34988 0.35207 0.35360 0.38387 0.39018 0.40600 0.41839 0.42878 0.43444 0.44517 0.45375 0.45519 0.47854 0.48290 0.49959 0.52861 0.55549 0.86601 1.02572</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.25729746D-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">0.00120116 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000076 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">3.55911 2.67296 2.81227 2.67513 2.81530 2.38305 2.41010 2.69177 2.59658 1.94340 2.64922 2.79728 2.76360 2.66687 2.63390 2.63877 2.69842 2.68551 2.06005 2.67989 2.07099 2.06421 2.08528 2.08511 2.90624 2.08462 2.07946 2.07741 2.07663 1.84534 1.83972 2.22911 2.05270 2.00137 2.14632 2.04408 2.09278 2.01004 1.92631 2.20856 2.14832 1.93303 2.23241 2.11775 2.13133 2.03554 2.11631 2.02411 2.13996 2.11911 2.11689 2.08923 2.07707 2.04298 2.12163 2.11857 1.88037 1.90235 1.90228 1.90206 1.90213 1.97249 1.93599 1.87364 1.88144 1.92349 1.92065 1.92777 2.23787 2.07756 1.96775 1.88887 1.84923 1.85088 1.96344 1.95379 1.94980 -0.00306 3.13835 0.00430 -2.05721 2.06586 0.00213 -3.13903 -0.00395 2.05775 -2.06560 0.00443 -3.13837 -3.14106 -0.00067 0.00024 3.13894 -3.13756 0.00114 0.02801 -3.11624 -1.60658 0.49582 2.57277 1.53775 -2.64303 -0.56608 3.10581 -0.03318 -0.03836 3.10583 0.00060 -3.14139 -3.14082 0.00038 3.14127 -0.00129 -0.00052 3.14011 3.14120 -0.00002 0.00008 -3.14115 3.14057 -0.00007 0.00024 -3.14040 -3.14021 0.00081 0.00019 3.14121 -0.00035 3.14088 -3.14136 -0.00014 3.12100 1.08393 -1.12862 1.04844 -0.98864 3.08200 -1.08175 -3.11882 0.95181</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">-0.00020 0.00000 0.00000 0.00006 -0.00008 -0.00003 0.00045 0.00007 0.00001 0.00005 -0.00006 -0.00004 0.00014 -0.00009 -0.00002 -0.00005 0.00004 -0.00004 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 0.00005 0.00003 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 0.00012 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00009 0.00015 -0.00003 0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">-0.00003 0.00000 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00012 -0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00011 -0.00004 -0.00007 0.00027 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00012 0.00014 0.00006 -0.00006 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00002 0.00005 0.00003 -0.00008 -0.00008 -0.00008 -0.00005 -0.00003 0.00008 0.00006 0.00010 0.00007 0.00006 0.00008 0.00007 0.00000 -0.00023 -0.00001 -0.00025 -0.00001 -0.00004 -0.00201 -0.00200 -0.00203 -0.00198 -0.00198 -0.00200 -0.00007 0.00014 -0.00009 0.00011 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00010 -0.00009 0.00003 0.00001 0.00002 0.00006 0.00005 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">-0.00066 0.00000 0.00001 0.00010 -0.00010 -0.00004 0.00042 0.00014 0.00000 0.00008 -0.00024 -0.00007 0.00046 -0.00017 -0.00001 -0.00007 0.00010 -0.00006 -0.00003 -0.00004 -0.00008 -0.00005 -0.00001 -0.00003 0.00012 0.00008 0.00004 -0.00003 0.00002 0.00005 0.00003 0.00010 0.00014 -0.00024 -0.00023 0.00017 0.00006 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00012 0.00005 -0.00010 0.00005 0.00003 -0.00004 0.00001 0.00004 0.00002 -0.00006 -0.00006 -0.00009 -0.00009 0.00001 0.00001 0.00022 -0.00008 0.00038 -0.00037 -0.00006 0.00005 0.00008 0.00000 -0.00029 0.00029 0.00006 0.00039 0.00011 -0.00022 -0.00007 -0.00021 -0.00022 -0.00019 0.00038 0.00046 0.00031 0.00029 0.00018 -0.00041 -0.00055 -0.00027 0.00028 0.00039 -0.00077 -0.00066 -0.00128 -0.00141 -0.00026 -0.00039 0.00210 0.00155 0.00268 0.00280 0.00290 0.00324 0.00336 0.00346 0.00075 0.00087 0.00022 0.00034 -0.00005 0.00005 -0.00007 0.00003 -0.00014 -0.00016 -0.00012 -0.00013 0.00012 0.00013 0.00001 0.00001 0.00029 0.00030 0.00018 0.00019 -0.00026 -0.00024 -0.00015 -0.00013 0.00006 0.00005 0.00004 0.00003 0.00102 0.00064 0.00116 0.00064 0.00026 0.00078 0.00055 0.00016 0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">-0.00070 0.00000 0.00003 0.00011 -0.00014 -0.00001 0.00041 0.00015 0.00002 0.00008 -0.00013 -0.00011 0.00039 -0.00017 -0.00001 -0.00008 0.00011 -0.00006 -0.00004 -0.00005 -0.00008 -0.00005 -0.00002 -0.00003 0.00014 0.00007 0.00006 -0.00003 0.00001 0.00003 0.00003 0.00011 0.00013 -0.00024 -0.00013 0.00013 -0.00001 0.00026 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00012 0.00000 -0.00012 0.00005 -0.00009 0.00004 0.00004 -0.00005 0.00001 0.00003 0.00001 -0.00005 -0.00005 -0.00012 -0.00011 0.00001 0.00001 0.00024 -0.00007 0.00025 -0.00022 0.00000 -0.00001 0.00005 -0.00002 -0.00032 0.00034 0.00005 0.00040 0.00014 -0.00021 -0.00012 -0.00019 -0.00016 -0.00016 0.00030 0.00038 0.00023 0.00024 0.00015 -0.00033 -0.00049 -0.00018 0.00035 0.00045 -0.00069 -0.00059 -0.00128 -0.00165 -0.00027 -0.00064 0.00208 0.00152 0.00068 0.00080 0.00088 0.00126 0.00138 0.00146 0.00068 0.00101 0.00013 0.00046 -0.00005 0.00003 -0.00005 0.00002 -0.00013 -0.00016 -0.00013 -0.00015 0.00011 0.00011 0.00002 0.00002 0.00030 0.00032 0.00019 0.00021 -0.00026 -0.00024 -0.00016 -0.00014 0.00004 0.00004 0.00003 0.00003 0.00094 0.00054 0.00107 0.00067 0.00027 0.00080 0.00061 0.00021 0.00074</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">3.55841 2.67296 2.81230 2.67524 2.81516 2.38304 2.41051 2.69192 2.59660 1.94349 2.64910 2.79717 2.76398 2.66670 2.63389 2.63869 2.69853 2.68545 2.06002 2.67984 2.07091 2.06415 2.08527 2.08508 2.90638 2.08469 2.07952 2.07738 2.07664 1.84538 1.83975 2.22922 2.05283 2.00113 2.14619 2.04421 2.09277 2.01029 1.92630 2.20858 2.14831 1.93302 2.23240 2.11776 2.13145 2.03554 2.11619 2.02416 2.13987 2.11916 2.11693 2.08917 2.07708 2.04302 2.12164 2.11853 1.88032 1.90224 1.90217 1.90207 1.90214 1.97273 1.93593 1.87390 1.88122 1.92349 1.92064 1.92782 2.23786 2.07724 1.96809 1.88892 1.84963 1.85102 1.96323 1.95367 1.94960 -0.00323 3.13819 0.00461 -2.05683 2.06609 0.00237 -3.13888 -0.00427 2.05726 -2.06578 0.00477 -3.13792 3.14144 -0.00126 -0.00104 3.13729 -3.13783 0.00050 0.03010 -3.11473 -1.60590 0.49662 2.57365 1.53901 -2.64165 -0.56463 3.10649 -0.03217 -0.03823 3.10629 0.00056 -3.14136 -3.14087 0.00040 3.14114 -0.00144 -0.00065 3.13996 3.14131 0.00009 0.00010 -3.14112 3.14087 0.00025 0.00043 -3.14019 -3.14046 0.00056 0.00004 3.14106 -0.00030 3.14092 -3.14133 -0.00011 3.12194 1.08447 -1.12755 1.04910 -0.98837 3.08279 -1.08114 -3.11861 0.95255</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">0.000450 0.000052 0.005895 0.001201</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.070929e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 11 11 12 13 13 14 15 15 16 16 16 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">18 9 15 10 15 17 8 11 17 22 8 16 17 10 12 14 12 13 19 14 20 21 23 24 18 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8834 1.4145 1.4882 1.4156 1.4898 1.2611 1.2754 1.4244 1.3741 1.0284 1.4019 1.4803 1.4624 1.4112 1.3938 1.3964 1.4279 1.4211 1.0901 1.4181 1.0959 1.0923 1.1035 1.1034 1.5379 1.1031 1.1004 1.0993 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">9 10 11 11 17 8 8 16 5 2 2 10 3 3 9 6 6 12 9 9 11 11 11 14 10 10 13 2 2 2 3 3 23 7 7 7 18 18 25 4 4 6 1 1 1 16 16 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 3 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">15 15 17 22 22 16 17 17 7 10 12 12 9 14 14 12 13 13 11 19 19 14 20 20 13 21 21 3 23 24 23 24 24 18 25 26 25 26 26 6 7 7 16 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">105.7303 105.4082 127.7186 117.6111 114.67 122.9751 117.1173 119.9074 115.1666 110.3692 126.5409 123.0899 110.7543 127.9075 121.3382 122.1163 116.6278 121.2559 115.9727 122.6109 121.4163 121.2889 119.7038 119.0073 117.0544 121.5603 121.3853 107.7374 108.9968 108.9929 108.98 108.9841 113.0153 110.9243 107.3519 107.7987 110.2079 110.0451 110.4529 128.2208 119.0352 112.7438 108.2245 105.9532 106.0478 112.4968 111.9439 111.7151</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">15 15 9 9 9 15 15 10 10 10 17 17 22 22 11 11 22 22 16 17 8 8 8 17 17 17 8 8 16 16 2 2 12 12 2 2 10 10 3 3 9 9 6 6 13 13 6 6 12 12 11 11 20 20 7 7 7 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 9 15 15 15 10 10 15 15 15 11 11 11 11 17 17 17 17 8 8 16 16 16 16 16 16 17 17 17 17 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">10 12 3 23 24 9 14 2 23 24 12 13 12 13 4 7 4 7 5 5 18 25 26 18 25 26 4 6 4 6 3 14 3 14 11 19 11 19 13 21 13 21 9 19 9 19 14 20 14 20 10 21 10 21 1 27 28 1 27 28 1 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-0.1755 179.8143 0.2465 -117.8693 118.3652 0.1221 -179.8534 -0.226 117.9006 -118.3503 0.2535 -179.8155 180.0307 -0.0384 0.0139 179.8481 -179.7688 0.0655 1.6051 -178.5477 -92.0501 28.4086 147.4088 88.1068 -151.4345 -32.4343 177.95 -1.901 -2.1979 177.9511 0.0345 -179.9882 -179.9557 0.0216 179.9817 -0.0738 -0.0297 179.9148 179.9774 -0.0014 0.0043 -179.9745 179.9413 -0.0039 0.0135 -179.9317 -179.9205 0.0462 0.0111 179.9779 -0.0199 179.9589 -179.9869 -0.008 178.8202 62.1045 -64.6653 60.071 -56.6446 176.5855 -61.9797 -178.6953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.596451"
                                 y3="2.379003"
                                 z3="-0.363546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.519882"
                                 y3="1.896374"
                                 z3="0.068125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.9722"
                                 y3="0.036325"
                                 z3="-0.197001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.312009"
                                 y3="1.157417"
                                 z3="0.27497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.266803"
                                 y3="-2.218961"
                                 z3="0.050638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.487966"
                                 y3="-1.012173"
                                 z3="0.085305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.866991"
                                 y3="-0.544651"
                                 z3="0.252989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.135204"
                                 y3="-1.854704"
                                 z3="0.027036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.779723"
                                 y3="0.729117"
                                 z3="0.013979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.650187"
                                 y3="-0.392008"
                                 z3="-0.145463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.918382"
                                 y3="-0.729236"
                                 z3="0.010011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.413007"
                                 y3="0.599532"
                                 z3="0.095435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.769376"
                                 y3="-1.83531"
                                 z3="-0.147248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.169878"
                                 y3="-1.679094"
                                 z3="-0.227967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.926983"
                                 y3="1.493921"
                                 z3="-0.063078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.926234"
                                 y3="0.481129"
                                 z3="0.530275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.487154"
                                 y3="-0.041455"
                                 z3="0.204076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.231128"
                                 y3="1.285873"
                                 z3="-0.731468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.754585"
                                 y3="1.465333"
                                 z3="0.21829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.364479"
                                 y3="-2.844261"
                                 z3="-0.210734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.827455"
                                 y3="-2.536656"
                                 z3="-0.349305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.749183"
                                 y3="-2.005045"
                                 z3="0.027055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.440421"
                                 y3="1.765566"
                                 z3="0.868723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.314691"
                                 y3="1.932571"
                                 z3="-0.992008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.840184"
                                 y3="-0.041158"
                                 z3="0.903389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.577071"
                                 y3="1.157172"
                                 z3="1.347476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.526039"
                                 y3="0.645514"
                                 z3="-1.583712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.364132"
                                 y3="1.909066"
                                 z3="-1.037243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H10ClN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.5776999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10ClN3O4/c11-3-4-14(13-16)10(15)12-7-1-2-8-9(5-7)18-6-17-8/h1-2,5,12H,3-4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,12,15,11,10,9,17,1,6,8,7,4,5,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28ClOOO1O1NNN2C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s5s7;s2;s3s9;s6;s9s11;s11;s10s13;s2s3;s7;s4s6s7;s1s16;s12;s13;s14;s6;s15;s15;s16;s16;s18;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">0.8376613 0.1425938 0.1233754</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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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="N"
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                                 x3="-0.492884"
                                 y3="-0.801608"
                                 z3="0.071738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="0.676838"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="1.706534"
                                 y3="-1.773116"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.120126"
                                 y3="-1.697666"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="5.124456"
                                 y3="1.378158"
                                 z3="-0.000938">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.974661"
                                 y3="0.47751"
                                 z3="0.525067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.46127"
                                 y3="0.153348"
                                 z3="0.267464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.490049"
                                 y3="1.084834"
                                 z3="-0.790502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.914096"
                                 y3="1.569572"
                                 z3="0.307714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.219309"
                                 y3="-2.74934"
                                 z3="-0.317435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.728543"
                                 y3="-2.589712"
                                 z3="-0.464166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.850602"
                                 y3="-1.759572"
                                 z3="-0.037616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.685599"
                                 y3="1.591656"
                                 z3="0.92492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.56973"
                                 y3="1.849561"
                                 z3="-0.893676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.7613"
                                 y3="-0.136532"
                                 z3="0.995228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.651171"
                                 y3="1.277091"
                                 z3="1.208379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.845942"
                                 y3="0.320319"
                                 z3="-1.495737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.748921"
                                 y3="1.751322"
                                 z3="-1.253234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H10ClN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.5776999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10ClN3O4/c11-3-4-14(13-16)10(15)12-7-1-2-8-9(5-7)18-6-17-8/h1-2,5,12H,3-4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,12,15,11,10,9,17,1,6,8,7,4,5,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28ClOOO1O1NNN2C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s5s7;s2;s3s9;s6;s9s11;s11;s10s13;s2s3;s7;s4s6s7;s1s16;s12;s13;s14;s6;s15;s15;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 9.731278 0.000000 11.286262 2.405219 0.000000 4.806133 5.066947 6.586038 0.000000 4.784615 8.860080 9.450518 4.606756 0.000000 6.257422 4.991578 5.616420 2.371154 3.908112 0.000000 4.136408 6.922906 7.905680 2.349284 2.261103 2.362307 0.000000 5.006953 7.596367 8.187948 3.589642 1.275372 2.633070 1.401908 0.000000 9.019878 1.414470 2.326254 4.289765 7.629464 3.723512 5.833347 6.355424 0.000000 10.027000 2.319901 1.415617 5.365370 8.035070 4.213526 6.525584 6.773269 1.411246 0.000000 7.448222 3.747576 4.192058 3.028755 5.301093 1.424425 3.745536 4.027646 2.392684 2.791472 0.000000 7.665839 2.508192 3.654719 2.932288 6.352247 2.496139 4.465099 5.088385 1.393798 2.466184 1.427942 0.000000 8.640823 4.176798 3.760128 4.422399 5.861486 2.421377 4.747112 4.650054 2.775968 2.400493 1.421112 2.482819 0.000000 9.889075 3.641388 2.526420 5.452662 7.279152 3.740885 6.099160 6.066788 2.447711 1.396376 2.474675 2.898543 1.418139 0.000000 11.143405 1.488187 1.489792 6.450073 9.933567 6.025876 8.139832 8.658511 2.314475 2.311738 4.654096 3.677622 4.653840 3.683325 0.000000 2.779226 7.833713 9.094465 2.818696 2.751525 3.736900 1.480255 2.532872 6.902534 7.757142 5.038688 5.508796 6.155315 7.466358 9.158699 0.000000 4.993173 5.463704 6.555342 1.261056 3.584339 1.374052 1.462433 2.443988 4.410076 5.210367 2.512332 3.026683 3.738757 4.973564 6.704027 2.547268 0.000000 1.883399 8.307709 9.652537 3.417477 3.435197 4.503270 2.486439 3.371306 7.454592 8.351506 5.721961 6.092640 6.848180 8.117797 9.651329 1.537916 3.340727 0.000000 6.959516 2.831891 4.508815 2.235482 6.320138 2.767268 4.217904 5.111997 2.183757 3.461931 2.202322 1.090133 3.474764 3.988676 4.225996 5.013959 2.765804 5.535867 0.000000 8.718655 5.271871 4.679147 4.912866 5.388486 2.622350 4.701482 4.281862 3.871820 3.395522 2.182675 3.469521 1.095922 2.172432 5.690921 6.172495 3.994146 6.893580 4.374582 0.000000 10.812883 4.496605 2.843936 6.486523 7.884926 4.615729 6.935978 6.732802 3.444450 2.177093 3.469200 3.990867 2.194948 1.092333 4.231683 8.350196 5.915557 9.008553 5.080999 2.518584 0.000000 6.469836 5.841027 6.154135 3.221976 3.315161 1.028403 2.404632 2.087287 4.500788 4.739528 2.108186 3.402073 2.563266 3.979804 6.748927 3.883412 2.031071 4.680069 3.783729 2.311379 4.673291 0.000000 11.758345 2.121673 2.122855 7.017591 10.570395 6.680516 8.753498 9.299332 3.040918 3.038736 5.333406 4.339080 5.334078 4.347334 1.103484 9.732514 7.319748 10.331668 4.811307 6.351019 4.821148 7.408045 0.000000 11.568960 2.121552 2.122838 7.021251 10.565038 6.687003 8.759343 9.297799 3.044371 3.041947 5.339015 4.343913 5.339444 4.351666 1.103390 9.746319 7.325321 10.089330 4.816291 6.356736 4.825100 7.414805 1.840444 0.000000 2.951944 8.760644 9.906691 3.817402 2.380999 4.417525 2.093336 2.632491 7.773436 8.543292 5.784147 6.388249 6.780424 8.138125 10.050612 1.103132 3.391735 2.180399 5.966035 6.657141 8.956860 4.358277 10.589111 10.688437 0.000000 2.966799 7.475401 8.943430 2.469965 3.723331 3.948129 2.097106 3.348404 6.683497 7.669163 5.088343 5.311377 6.327139 7.547972 8.859136 1.100405 2.635107 2.176282 4.662446 6.500910 8.497632 4.314743 9.346367 9.474775 1.810014 0.000000 2.427721 8.865799 10.010168 4.164195 3.062682 4.760757 2.795603 3.238509 7.916348 8.680386 6.026740 6.579866 6.997113 8.304375 10.137173 2.206238 3.820047 1.099318 6.163692 6.899164 9.113408 4.734427 10.880682 10.544537 2.533926 3.107271 0.000000 2.428800 7.608212 9.073058 2.981084 4.203154 4.344512 2.807345 3.857143 6.861905 7.837403 5.378450 5.552446 6.577471 7.745312 8.969076 2.199070 3.177954 1.098907 4.920703 6.768677 8.682147 4.712150 9.684009 9.326102 3.105557 2.508782 1.819349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9065643 0.1336363 0.1182163</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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8778 NPrTT= 44958 LenC2= 7258 LenP2D= 23611.</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= 208 RedAO= T EigKep= 4.05D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.73541061108</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.42789488517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.307515725910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.92768597595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499791090770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.96679369861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039107722663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.03605013324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069256434627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05037306770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014322934468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05353959386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003166526159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05396837980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000428785937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05402161308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053233276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05402618228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004569200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425686281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230680538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425703004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425703049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425718016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425723435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425723635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425723649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425723653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05425723652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1311.05425724</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">1.306936298331e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.800704630634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.824134862026e+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=240953170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150894 IEndB=      150894 NGot=   939524096 MDV=   703135487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135487 LenY=   703091782</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=  21736 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">1.36616286e+00 -3.97058671e-01 -2.36188045e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027997531 0.023897193 0.004725384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001358386 0.017618615 0.001681341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014788835 -0.007005399 -0.001637517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007410873 0.065687438 0.004983921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.121315420 -0.033876721 0.003392541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007343957 0.005544124 0.000456975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254180 0.040917980 0.010877888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.127427795 -0.002638757 -0.009549985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008976216 -0.023148063 -0.002718974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012045634 0.014185586 0.002056042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018493986 -0.001429869 0.000932503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008047332 0.009037361 0.001486873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001549796 -0.006811917 -0.000610405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878998 -0.008570878 -0.000673636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004769897 0.004896098 0.000123838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578048 -0.004652275 0.011369344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942478 -0.075887404 -0.005420130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025120717 -0.012652741 -0.014341786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002236772 -0.004537733 -0.000572494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003702296 -0.003442293 -0.000087027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002340745 -0.002144500 -0.000358021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006687888 0.005239468 0.000315060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005953411 0.004779742 -0.000968731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006104823 0.004617716 0.000999882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007275161 0.000068421 -0.005957006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222199 -0.005224450 -0.008301499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000073055 -0.000169667 0.004016193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004824219 -0.004297076 0.003779424</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.127427795</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024284002</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">-1311.07965907721</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07990920836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250131149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07986417322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045035132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07991027275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046099530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07991295835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002685592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997142520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058466854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997156888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997139138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000177497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997169661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997171273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997171714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997171723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997171727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997171728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1311.07997172</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.306098341566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.762821713467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.805690595308e+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=240953170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150894 IEndB=      150894 NGot=   939524096 MDV=   703135487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135487 LenY=   703091782</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=  21736 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="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-100.697952 -18.822404 -18.822129 -18.822110 -18.776655 -14.151043 -14.106623 -14.069467 -10.067919 -10.027957 -9.984811 -9.981926 -9.978231 -9.971817 -9.969052 -9.932599 -9.929670 -9.925098 -9.176545 -7.002521 -6.988665 -6.988288 -1.085637 -1.040105 -1.003751 -0.957176 -0.913690 -0.889539 -0.801395 -0.786553 -0.724944 -0.711355 -0.705192 -0.661129 -0.634992 -0.605804 -0.590620 -0.578067 -0.548416 -0.525241 -0.500283 -0.480485 -0.473738 -0.471496 -0.468171 -0.461131 -0.442187 -0.422306 -0.414011 -0.407977 -0.395335 -0.392727 -0.391803 -0.379516 -0.373051 -0.371682 -0.363149 -0.354344 -0.330046 -0.328529 -0.327785 -0.322849 -0.279754 -0.264077 -0.261594 -0.260963 -0.257688 -0.230083 -0.225573 -0.190465 -0.141693 -0.060014 -0.051207 -0.036879 -0.007642 0.013959 0.039952 0.051343 0.056553 0.070491 0.082238 0.084994 0.088534 0.093593 0.094565 0.115552 0.126290 0.137315 0.141370 0.157725 0.168450 0.169500 0.172507 0.180342 0.199510 0.204970 0.213430 0.218129 0.220900 0.227465 0.233487 0.236620 0.250549 0.264370 0.269942 0.276675 0.280240 0.281736 0.302114 0.307493 0.315110 0.333253 0.339643 0.347254 0.350010 0.356989 0.359993 0.367522 0.379460 0.391570 0.397612 0.404391 0.411723 0.414285 0.426800 0.431546 0.457347 0.459561 0.477982 0.484478 0.488764 0.503562 0.537401 0.556565 0.585469 0.591673 0.595018 0.604417 0.612971 0.623876 0.640440 0.648211 0.670257 0.691734 0.706722 0.723107 0.726862 0.739636 0.741595 0.770592 0.789188 0.802113 0.805178 0.819538 0.823606 0.858898 0.867527 0.893424 0.898905 0.919606 0.928286 0.947640 0.954657 0.959510 0.979494 1.010883 1.040932 1.063940 1.065952 1.073399 1.105529 1.127535 1.131007 1.157548 1.194928 1.200462 1.210573 1.262200 1.342054 1.394983 1.421103 1.471084 1.672312 1.682323 1.747627 1.752740 5.896662 5.897819 5.912340 8.652233 22.247621 22.360635 22.447202 22.462574 22.517523 22.552620 22.576597 22.601608 22.687481 22.752841 31.281780 31.427784 31.488491 41.475814 41.516539 41.525623 41.532896 217.526561</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">137.017139 29.116377 29.116503 29.116294 29.117250 22.048811 22.043901 22.043976 15.958842 15.959685 15.953736 15.953889 15.957538 15.957992 15.957403 15.955254 15.955324 15.953605 21.398419 20.479576 20.497548 20.498092 2.468543 2.308129 2.411017 2.815580 2.366152 2.058502 1.628430 2.248476 2.036952 2.035462 1.746318 2.027133 1.962940 1.887831 1.623500 1.742989 1.597327 1.707107 1.961007 1.707149 1.744965 1.196373 1.551235 1.482573 1.260322 1.802953 1.420978 1.525977 1.919341 1.596567 1.985419 1.935049 1.632284 1.207658 1.993742 1.343770 1.845708 1.945046 2.469508 1.659403 2.236172 1.944022 2.115665 2.258713 2.445043 1.591477 2.566027 1.975483 2.511901 1.952166 1.630597 2.489350 2.226924 2.140305 2.394834 2.040030 2.145818 1.907355 2.120277 1.923253 1.699255 1.964056 1.597349 1.654984 1.625791 1.459504 1.445131 1.525097 1.758578 1.664643 1.459097 2.443865 1.952361 1.933555 1.467923 1.666998 1.208714 1.307279 1.602179 1.757864 1.900430 1.333049 1.560538 1.551825 2.532422 1.626648 1.530393 1.737386 1.580806 1.591282 1.865168 1.709202 1.925069 1.894313 2.131603 2.352893 2.065392 2.117522 1.757775 2.250447 1.727650 2.430223 2.242029 1.797716 1.810377 2.635168 1.542597 2.233151 2.118184 2.783235 2.214186 2.513576 2.289584 2.823476 2.644558 2.927210 2.480796 2.325755 2.781555 2.320168 2.531288 2.541886 3.063506 2.554327 2.906369 2.381592 2.746879 2.733378 2.562510 2.737065 2.853701 2.552715 2.859131 2.825074 2.802534 2.918560 2.806360 2.846617 2.899314 2.966027 2.705858 2.755504 2.772526 2.951180 2.989502 2.865271 2.622574 2.570720 2.809568 2.876828 2.760734 3.171057 2.986193 2.721550 3.292356 3.307099 2.958763 3.086297 3.681705 3.720826 5.029026 5.051688 5.469833 5.378715 16.519481 16.530837 16.558547 34.763749 57.407811 57.396198 57.392181 57.409145 57.407347 57.405938 57.381075 57.394877 57.399186 57.384794 80.082898 80.066233 80.072882 105.844178 105.845374 105.843707 105.838656 561.713945</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.306098341566D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1886.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 16:21:16 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O O N N N C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.001225 -0.246653 -0.245413 -0.231773 -0.191615 -0.493991 -0.200292 0.029858 0.217395 0.146002 0.552083 -0.447997 -0.478853 -0.311625 -0.217976 -0.349336 0.318244 -0.610529 0.325516 0.236272 0.258009 0.341223 0.241595 0.241561 0.269682 0.269781 0.272252 0.307805</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-14.15104 -14.10662 -14.06947 -10.06792 -10.02796 -9.98481 -9.98193 -9.97823 -9.97182 -9.96905 -9.93260 -9.92967 -9.92510 -9.17654 -7.00252 -6.98867 -6.98829 -1.08564 -1.04010 -1.00375 -0.95718 -0.91369 -0.88954 -0.80139 -0.78655 -0.72494 -0.71136 -0.70519 -0.66113 -0.63499 -0.60580 -0.59062 -0.57807 -0.54842 -0.52524 -0.50028 -0.48048 -0.47374 -0.47150 -0.46817 -0.46113 -0.44219 -0.42231 -0.41401 -0.40798 -0.39533 -0.39273 -0.39180 -0.37952 -0.37305 -0.37168 -0.36315 -0.35434 -0.33005 -0.32853 -0.32778 -0.32285 -0.27975 -0.26408 -0.26159 -0.26096 -0.25769 -0.23008 -0.22557 -0.19046</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.14169 -0.06001 -0.05121 -0.03688 -0.00764 0.01396 0.03995 0.05134 0.05655 0.07049 0.08224 0.08499 0.08853 0.09359 0.09457 0.11555 0.12629 0.13732 0.14137 0.15772 0.16845 0.16950 0.17251 0.18034 0.19951 0.20497 0.21343 0.21813 0.22090 0.22747 0.23349 0.23662 0.25055 0.26437 0.26994 0.27668 0.28024 0.28174 0.30211 0.30749 0.31511 0.33325 0.33964 0.34725 0.35001 0.35699 0.35999 0.36752 0.37946 0.39157 0.39761 0.40439 0.41172 0.41429 0.42680 0.43155 0.45735 0.45956 0.47798 0.48448 0.48876 0.50356 0.53740 0.55657 0.58547 0.59167 0.59502 0.60442 0.61297 0.62388 0.64044 0.64821 0.67026 0.69173 0.70672 0.72311 0.72686 0.73964 0.74159 0.77059 0.78919 0.80211 0.80518 0.81954 0.82361 0.85890 0.86753 0.89342 0.89890 0.91961 0.92829 0.94764 0.95466 0.95951 0.97949 1.01088 1.04093 1.06394 1.06595 1.07340 1.10553 1.12753 1.13101 1.15755 1.19493 1.20046 1.21057 1.26220 1.34205 1.39498 1.42110 1.47108 1.67231 1.68232 1.74763 1.75274 5.89666 5.89782 5.91234 8.65223 22.24762 22.36064 22.44720 22.46257 22.51752 22.55262 22.57660 22.60161 22.68748 22.75284 31.28178 31.42778 31.48849 41.47581 41.51654 41.52562 41.53290 217.52656</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-100.69795 -18.82240 -18.82213 -18.82211 -18.77666 -14.15104 -14.10662 -14.06947 -10.06792 -10.02796 -9.98481 -9.98193 -9.97823 -9.97182 -9.96905 -9.93260 -9.92967 -9.92510 -9.17654 -7.00252 -6.98867 -6.98829 -1.08564 -1.04010 -1.00375 -0.95718 -0.91369 -0.88954 -0.80139 -0.78655 -0.72494 -0.71136 -0.70519 -0.66113 -0.63499 -0.60580 -0.59062 -0.57807 -0.54842 -0.52524 -0.50028 -0.48048 -0.47374 -0.47150 -0.46817 -0.46113 -0.44219 -0.42231 -0.41401 -0.40798 -0.39533 -0.39273 -0.39180 -0.37952 -0.37305 -0.37168 -0.36315 -0.35434 -0.33005 -0.32853 -0.32778 -0.32285 -0.27975 -0.26408 -0.26159 -0.26096 -0.25769 -0.23008 -0.22557 -0.19046 -0.14169 -0.06001 -0.05121 -0.03688 -0.00764 0.01396 0.03995 0.05134 0.05655 0.07049 0.08224 0.08499 0.08853 0.09359 0.09457 0.11555 0.12629 0.13732 0.14137 0.15772 0.16845 0.16950 0.17251 0.18034 0.19951 0.20497 0.21343 0.21813 0.22090 0.22747 0.23349 0.23662 0.25055 0.26437 0.26994 0.27668 0.28024 0.28174 0.30211 0.30749 0.31511 0.33325 0.33964 0.34725 0.35001 0.35699 0.35999 0.36752 0.37946 0.39157 0.39761 0.40439 0.41172 0.41429 0.42680 0.43155 0.45735 0.45956 0.47798 0.48448 0.48876 0.50356 0.53740 0.55657 0.58547 0.59167 0.59502 0.60442 0.61297 0.62388 0.64044 0.64821 0.67026 0.69173 0.70672 0.72311 0.72686 0.73964 0.74159 0.77059 0.78919 0.80211 0.80518 0.81954 0.82361 0.85890 0.86753 0.89342 0.89890 0.91961 0.92829 0.94764 0.95466 0.95951 0.97949 1.01088 1.04093 1.06394 1.06595 1.07340 1.10553 1.12753 1.13101 1.15755 1.19493 1.20046 1.21057 1.26220 1.34205 1.39498 1.42110 1.47108 1.67231 1.68232 1.74763 1.75274 5.89666 5.89782 5.91234 8.65223 22.24762 22.36064 22.44720 22.46257 22.51752 22.55262 22.57660 22.60161 22.68748 22.75284 31.28178 31.42778 31.48849 41.47581 41.51654 41.52562 41.53290 217.52656</array>
                        <matrix cols="208"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="208">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  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   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">0.74383 1.22403 0.97404 1.01224 1.08444 0.92641 1.78944 1.79606 1.80178 0.22871 0.22819 0.22775 0.75026 0.83448 0.90689 0.71003 0.83909 0.96118 1.13241 0.85925 0.95466 0.90915 0.95456 1.12425 1.32675 0.16975 0.36304 0.46895 1.13241 0.85925 0.95415 0.91062 1.06567 1.01231 1.32710 0.30634 0.22404 0.46824 1.13252 0.85917 0.97446 0.86055 1.29775 1.02506 1.05703 0.43557 0.22075 0.39298 1.13274 0.85885 0.99266 0.93028 0.99849 1.29957 0.99434 0.22649 0.43152 0.36563 1.15907 0.83116 0.82006 0.74942 0.97078 1.00764 1.16105 0.13958 0.18375 0.45823 1.15945 0.83069 0.84674 0.73644 0.97389 0.92192 1.10884 0.16748 0.03342 0.41240 1.16041 0.82970 0.95272 0.84718 1.03561 0.88042 0.79153 0.08922 0.13418 0.24272 1.17438 0.81391 0.77217 0.32299 0.93079 0.78527 0.84657 -0.09121 0.00125 0.20673 1.17436 0.81397 0.77127 0.31676 0.74630 0.96173 0.86033 0.00847 -0.01167 0.20396 1.17437 0.81415 0.76236 0.30515 0.79844 0.94455 0.83203 -0.10252 -0.27730 0.19766 1.17425 0.81409 0.74242 0.57673 0.90799 0.93649 0.81145 0.08292 0.17863 0.23581 1.17432 0.81416 0.74384 0.56268 0.90714 0.91338 0.80953 0.15798 0.12170 0.26157 1.17432 0.81417 0.74761 0.53414 0.91684 0.92016 0.79701 0.04688 0.10967 0.24131 1.17463 0.81398 0.77792 0.62189 0.77014 0.70079 1.01945 0.05713 0.05672 0.20994 1.17429 0.81426 0.73743 0.61975 0.83859 0.89921 0.91061 0.09465 0.13435 0.11017 1.17444 0.81441 0.79363 0.12230 0.83378 0.86904 0.80186 0.07482 0.05225 0.15537 1.17445 0.81415 0.73599 0.76338 0.79932 0.88201 0.90740 0.15225 0.20212 0.13861 0.50031 0.17811 0.51398 0.25100 0.51037 0.23406 0.47919 0.16832 0.51414 0.24506 0.51415 0.24497 0.50355 0.22458 0.50396 0.21917 0.50902 0.21174 0.50844 0.19811</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O O N N N C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.038859 -0.262768 -0.260121 -0.255844 -0.230557 -0.480741 -0.191262 0.036293 0.237153 0.154511 0.551116 -0.460789 -0.466309 -0.302120 -0.202590 -0.333302 0.308103 -0.569687 0.321582 0.235024 0.255564 0.352491 0.240803 0.240882 0.271869 0.276869 0.279237 0.293450</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40210418e+00 -5.00803764e-01 -1.40460800e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5638 -1.2729 -0.3570</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8011</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.2501 -116.8003 -109.4376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8050 -0.4571 -0.2613</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7541 -2.3043 5.0584 4.8050 -0.4571 -0.2613</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">328.8362 -68.2369 11.8976 105.8562 22.2615 15.2665 33.3405 -12.9529 -0.6648 -1.5568</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9491.4241 -1419.7534 -199.7128 713.3671 -82.2933 205.5491 20.4596 -44.2387 10.9325 -1872.6120 -1495.5401 -265.8970 26.3394 -43.2682 113.0131</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">-1311.0799717</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.876E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.691E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0475934,-1.7132029,3.7607963,3.5724149,-0.339872,-0.194282</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10Cl1N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4021042 -0.5008038 -0.1404608</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="-5.98433854"
                        y3="2.16147804"
                        z3="-0.39663999">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000167620 -0.000102561 -0.000018682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009737 -0.000018098 -0.000010494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036656 0.000101864 -0.000000526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015711 -0.000026186 0.000013623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000407057 -0.000196667 -0.000047074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000045710 0.000047457 0.000021734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000100411 0.000008674 -0.000070858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000342781 0.000251552 0.000086402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020257 -0.000050747 -0.000011998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000133067 0.000001713 0.000019916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000030484 -0.000045167 -0.000032634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000041416 0.000021778 -0.000008844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031186 -0.000001450 -0.000003474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003515 0.000030535 -0.000004807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000099699 -0.000039144 -0.000009217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000054080 -0.000104344 0.000040405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000102008 -0.000031666 -0.000011426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000238755 0.000163307 -0.000022241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013409 -0.000005507 0.000015479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009219 0.000042974 0.000007189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015749 0.000025729 0.000000785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000043248 -0.000035326 -0.000000321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000038502 -0.000015914 0.000013508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000038328 -0.000010220 -0.000004151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000033460 -0.000012278 0.000007367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007657 0.000028133 0.000016683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000040401 -0.000006522 0.000015583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000015487 -0.000021920 -0.000001926</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.72662112"
                        y3="1.86379451"
                        z3="0.15691038"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.07212954"
                        y3="-0.09643036"
                        z3="-0.20668684"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.31146478"
                        y3="1.39542808"
                        z3="0.42575584"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.13149601"
                        y3="-2.22751326"
                        z3="0.04638442"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.4928844"
                        y3="-0.80160836"
                        z3="0.07173785"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.81248796"
                        y3="-0.40590633"
                        z3="0.27994803"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.93562614"
                        y3="-1.78437527"
                        z3="0.05632519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.90754392"
                        y3="0.715377"
                        z3="0.05215176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69807913"
                        y3="-0.433958"
                        z3="-0.16161858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.91702958"
                        y3="-0.6113567"
                        z3="0.00150661"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51711659"
                        y3="0.67683782"
                        z3="0.14103537"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.70653433"
                        y3="-1.77311595"
                        z3="-0.21426344"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12012596"
                        y3="-1.69766612"
                        z3="-0.29901643"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.12445599"
                        y3="1.37815792"
                        z3="-0.00093847"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.97466067"
                        y3="0.47751049"
                        z3="0.5250668"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.46126976"
                        y3="0.15334786"
                        z3="0.26746377"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.49004867"
                        y3="1.08483365"
                        z3="-0.79050174"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.91409582"
                        y3="1.569572"
                        z3="0.3077145"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.21930915"
                        y3="-2.74933974"
                        z3="-0.31743514"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7285429"
                        y3="-2.58971154"
                        z3="-0.46416558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.85060201"
                        y3="-1.75957156"
                        z3="-0.03761571"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.68559939"
                        y3="1.59165602"
                        z3="0.92492021"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.56972951"
                        y3="1.84956081"
                        z3="-0.89367612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.76129956"
                        y3="-0.13653218"
                        z3="0.99522756"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.65117108"
                        y3="1.27709122"
                        z3="1.20837904"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.84594193"
                        y3="0.3203188"
                        z3="-1.49573653"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.74892139"
                        y3="1.75132216"
                        z3="-1.25323376"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.5776999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10ClN3O4/c11-3-4-14(13-16)10(15)12-7-1-2-8-9(5-7)18-6-17-8/h1-2,5,12H,3-4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,12,15,11,10,9,17,1,6,8,7,4,5,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28ClOOO1O1NNN2C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s5s7;s2;s3s9;s6;s9s11;s11;s10s13;s2s3;s7;s4s6s7;s1s16;s12;s13;s14;s6;s15;s15;s16;s16;s18;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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267347</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10ClN3O4)]</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="-5.98434"
                        y3="2.16148"
                        z3="-0.39664"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.72662"
                        y3="1.8638"
                        z3="0.15691"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.07213"
                        y3="-0.09643"
                        z3="-0.20669"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.31147"
                        y3="1.39543"
                        z3="0.42576"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.1315"
                        y3="-2.22751"
                        z3="0.04638"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.49288"
                        y3="-0.80161"
                        z3="0.07174"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.81249"
                        y3="-0.40591"
                        z3="0.27995"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.93563"
                        y3="-1.78438"
                        z3="0.05633"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.90754"
                        y3="0.71538"
                        z3="0.05215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.69808"
                        y3="-0.43396"
                        z3="-0.16162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.91703"
                        y3="-0.61136"
                        z3="0.00151"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51712"
                        y3="0.67684"
                        z3="0.14104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.70653"
                        y3="-1.77312"
                        z3="-0.21426"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12013"
                        y3="-1.69767"
                        z3="-0.29902"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.12446"
                        y3="1.37816"
                        z3="-0.00094"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.97466"
                        y3="0.47751"
                        z3="0.52507"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.46127"
                        y3="0.15335"
                        z3="0.26746"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.49005"
                        y3="1.08483"
                        z3="-0.7905"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.9141"
                        y3="1.56957"
                        z3="0.30771"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.21931"
                        y3="-2.74934"
                        z3="-0.31744"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.72854"
                        y3="-2.58971"
                        z3="-0.46417"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.8506"
                        y3="-1.75957"
                        z3="-0.03762"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.6856"
                        y3="1.59166"
                        z3="0.92492"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.56973"
                        y3="1.84956"
                        z3="-0.89368"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.7613"
                        y3="-0.13653"
                        z3="0.99523"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.65117"
                        y3="1.27709"
                        z3="1.20838"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.84594"
                        y3="0.32032"
                        z3="-1.49574"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.74892"
                        y3="1.75132"
                        z3="-1.25323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C10H10ClN3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">261.5776999999999</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/C10H10ClN3O4/c11-3-4-14(13-16)10(15)12-7-1-2-8-9(5-7)18-6-17-8/h1-2,5,12H,3-4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,12,15,11,10,9,17,1,6,8,7,4,5,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28ClOOO1O1NNN2C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s5s7;s2;s3s9;s6;s9s11;s11;s10s13;s2s3;s7;s4s6s7;s1s16;s12;s13;s14;s6;s15;s15;s16;s16;s18;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-1835.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=000267347-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267347</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000400 0.000095 0.060887 0.017080</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">-7.502480e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1339.9527622527</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.984339"
                                 y3="2.161478"
                                 z3="-0.39664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.726621"
                                 y3="1.863795"
                                 z3="0.15691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.07213"
                                 y3="-0.09643"
                                 z3="-0.206687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.311465"
                                 y3="1.395428"
                                 z3="0.425756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.131496"
                                 y3="-2.227513"
                                 z3="0.046384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.492884"
                                 y3="-0.801608"
                                 z3="0.071738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.812488"
                                 y3="-0.405906"
                                 z3="0.279948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.935626"
                                 y3="-1.784375"
                                 z3="0.056325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.907544"
                                 y3="0.715377"
                                 z3="0.052152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.698079"
                                 y3="-0.433958"
                                 z3="-0.161619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.91703"
                                 y3="-0.611357"
                                 z3="0.001507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.517117"
                                 y3="0.676838"
                                 z3="0.141035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.706534"
                                 y3="-1.773116"
                                 z3="-0.214263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.120126"
                                 y3="-1.697666"
                                 z3="-0.299016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.124456"
                                 y3="1.378158"
                                 z3="-0.000938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.974661"
                                 y3="0.47751"
                                 z3="0.525067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.46127"
                                 y3="0.153348"
                                 z3="0.267464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.490049"
                                 y3="1.084834"
                                 z3="-0.790502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.914096"
                                 y3="1.569572"
                                 z3="0.307714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.219309"
                                 y3="-2.74934"
                                 z3="-0.317435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.728543"
                                 y3="-2.589712"
                                 z3="-0.464166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.850602"
                                 y3="-1.759572"
                                 z3="-0.037616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.685599"
                                 y3="1.591656"
                                 z3="0.92492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.56973"
                                 y3="1.849561"
                                 z3="-0.893676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.7613"
                                 y3="-0.136532"
                                 z3="0.995228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.651171"
                                 y3="1.277091"
                                 z3="1.208379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.845942"
                                 y3="0.320319"
                                 z3="-1.495737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.748921"
                                 y3="1.751322"
                                 z3="-1.253234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H10ClN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.5776999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10ClN3O4/c11-3-4-14(13-16)10(15)12-7-1-2-8-9(5-7)18-6-17-8/h1-2,5,12H,3-4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,12,15,11,10,9,17,1,6,8,7,4,5,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28ClOOO1O1NNN2C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s5s7;s2;s3s9;s6;s9s11;s11;s10s13;s2s3;s7;s4s6s7;s1s16;s12;s13;s14;s6;s15;s15;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 9.731278 0.000000 11.286263 2.405219 0.000000 4.806133 5.066947 6.586039 0.000000 4.784615 8.860080 9.450518 4.606756 0.000000 6.257422 4.991578 5.616420 2.371154 3.908113 0.000000 4.136408 6.922906 7.905681 2.349284 2.261103 2.362307 0.000000 5.006954 7.596367 8.187948 3.589641 1.275373 2.633070 1.401908 0.000000 9.019878 1.414470 2.326255 4.289765 7.629464 3.723511 5.833347 6.355424 0.000000 10.027001 2.319902 1.415617 5.365370 8.035070 4.213525 6.525584 6.773269 1.411246 0.000000 7.448223 3.747576 4.192058 3.028756 5.301093 1.424425 3.745537 4.027646 2.392683 2.791472 0.000000 7.665839 2.508192 3.654719 2.932288 6.352247 2.496139 4.465099 5.088385 1.393798 2.466184 1.427942 0.000000 8.640823 4.176798 3.760129 4.422399 5.861485 2.421376 4.747111 4.650053 2.775968 2.400493 1.421111 2.482819 0.000000 9.889075 3.641388 2.526421 5.452662 7.279152 3.740885 6.099160 6.066788 2.447710 1.396376 2.474674 2.898543 1.418139 0.000000 11.143406 1.488187 1.489792 6.450073 9.933567 6.025875 8.139832 8.658511 2.314475 2.311738 4.654096 3.677622 4.653840 3.683325 0.000000 2.779226 7.833714 9.094465 2.818696 2.751524 3.736900 1.480254 2.532871 6.902534 7.757142 5.038689 5.508796 6.155315 7.466358 9.158700 0.000000 4.993173 5.463704 6.555343 1.261055 3.584338 1.374053 1.462433 2.443988 4.410076 5.210367 2.512333 3.026684 3.738757 4.973564 6.704028 2.547268 0.000000 1.883399 8.307709 9.652538 3.417477 3.435197 4.503271 2.486439 3.371306 7.454592 8.351507 5.721962 6.092640 6.848180 8.117797 9.651329 1.537917 3.340728 0.000000 6.959517 2.831891 4.508816 2.235482 6.320138 2.767268 4.217904 5.111997 2.183757 3.461931 2.202322 1.090133 3.474763 3.988676 4.225995 5.013959 2.765804 5.535868 0.000000 8.718655 5.271872 4.679148 4.912866 5.388486 2.622350 4.701482 4.281862 3.871821 3.395523 2.182674 3.469522 1.095922 2.172432 5.690921 6.172495 3.994147 6.893580 4.374582 0.000000 10.812883 4.496606 2.843937 6.486523 7.884926 4.615729 6.935979 6.732802 3.444450 2.177094 3.469200 3.990867 2.194949 1.092333 4.231684 8.350197 5.915557 9.008554 5.080999 2.518584 0.000000 6.469837 5.841027 6.154135 3.221977 3.315161 1.028404 2.404632 2.087287 4.500788 4.739528 2.108187 3.402073 2.563266 3.979804 6.748927 3.883413 2.031072 4.680070 3.783730 2.311379 4.673291 0.000000 11.758345 2.121672 2.122855 7.017590 10.570394 6.680515 8.753498 9.299331 3.040917 3.038736 5.333405 4.339079 5.334078 4.347334 1.103484 9.732514 7.319748 10.331668 4.811307 6.351019 4.821148 7.408045 0.000000 11.568961 2.121552 2.122838 7.021252 10.565038 6.687003 8.759344 9.297799 3.044372 3.041947 5.339016 4.343913 5.339445 4.351666 1.103391 9.746320 7.325322 10.089331 4.816291 6.356737 4.825100 7.414806 1.840443 0.000000 2.951944 8.760644 9.906692 3.817402 2.381000 4.417526 2.093336 2.632491 7.773436 8.543293 5.784148 6.388250 6.780424 8.138125 10.050612 1.103132 3.391735 2.180400 5.966036 6.657142 8.956861 4.358278 10.589111 10.688438 0.000000 2.966799 7.475401 8.943431 2.469965 3.723331 3.948129 2.097106 3.348404 6.683497 7.669163 5.088343 5.311377 6.327138 7.547972 8.859136 1.100405 2.635106 2.176282 4.662446 6.500910 8.497632 4.314744 9.346367 9.474776 1.810014 0.000000 2.427721 8.865799 10.010169 4.164195 3.062682 4.760758 2.795603 3.238509 7.916349 8.680386 6.026741 6.579867 6.997113 8.304375 10.137173 2.206239 3.820047 1.099318 6.163693 6.899165 9.113408 4.734428 10.880682 10.544538 2.533927 3.107271 0.000000 2.428801 7.608212 9.073058 2.981084 4.203153 4.344511 2.807345 3.857142 6.861905 7.837403 5.378450 5.552446 6.577470 7.745312 8.969076 2.199070 3.177954 1.098908 4.920703 6.768677 8.682147 4.712150 9.684008 9.326103 3.105557 2.508782 1.819349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10ClN3O4</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="-5.631452"
                                 y3="-1.664939"
                                 z3="0.280581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.085573"
                                 y3="-1.931676"
                                 z3="-0.173355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.539971"
                                 y3="-0.059692"
                                 z3="0.233437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.913139"
                                 y3="-1.163431"
                                 z3="-0.484226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.519327"
                                 y3="2.613344"
                                 z3="-0.076859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.029287"
                                 y3="0.976107"
                                 z3="-0.088527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.307206"
                                 y3="0.720847"
                                 z3="-0.325459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.35152"
                                 y3="2.100726"
                                 z3="-0.08191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.334313"
                                 y3="-0.738674"
                                 z3="-0.058989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.188683"
                                 y3="0.358819"
                                 z3="0.180124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.424759"
                                 y3="0.702119"
                                 z3="-0.007443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.949579"
                                 y3="-0.61699"
                                 z3="-0.160861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.278809"
                                 y3="1.812043"
                                 z3="0.23385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.684542"
                                 y3="1.652213"
                                 z3="0.331252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.507763"
                                 y3="-1.531605"
                                 z3="0.005591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.516594"
                                 y3="-0.088863"
                                 z3="-0.595465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.991389"
                                 y3="0.082846"
                                 z3="-0.308352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.080773"
                                 y3="-0.684116"
                                 z3="0.705521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.296961"
                                 y3="-1.470095"
                                 z3="-0.347116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.848709"
                                 y3="2.813644"
                                 z3="0.347231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.342522"
                                 y3="2.504336"
                                 z3="0.516021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.272676"
                                 y3="1.951762"
                                 z3="0.032021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.065234"
                                 y3="-1.764104"
                                 z3="-0.917905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.915026"
                                 y3="-2.041538"
                                 z3="0.895297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.260739"
                                 y3="0.57732"
                                 z3="-1.063811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.233371"
                                 y3="-0.895943"
                                 z3="-1.287779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.398635"
                                 y3="0.089548"
                                 z3="1.418898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.38506"
                                 y3="-1.399858"
                                 z3="1.165188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H10ClN3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">261.5776999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10ClN3O4/c11-3-4-14(13-16)10(15)12-7-1-2-8-9(5-7)18-6-17-8/h1-2,5,12H,3-4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,12,15,11,10,9,17,1,6,8,7,4,5,3,2/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:28ClOOO1O1NNN2C3C3C3C3C3C3CCC3CHHHHHHHHHH/rB:;;;;;;s5s7;s2;s3s9;s6;s9s11;s11;s10s13;s2s3;s7;s4s6s7;s1s16;s12;s13;s14;s6;s15;s15;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9065643 0.1336363 0.1182162</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= 8778 NPrTT= 44958 LenC2= 7258 LenP2D= 23611.</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= 208 RedAO= T EigKep= 4.05D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.73673127584</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.76392384350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027192567656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.76732762615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003403782647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.25051759654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.516810029606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.04530169885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.794784102308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.05148220935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006180510500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07603563576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024553426416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07930141585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003265780088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07982311617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000521700320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07985148238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028366207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07985463405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003151676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997330130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118667248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997231784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000983468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997342130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001103466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997349200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997367618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997368331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997368414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997368421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1311.07997368421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1311.07997368</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.306098290812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.762821441650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.805690414901e+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=240953510.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151234 IEndB=      151234 NGot=   939524096 MDV=   703135147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135147 LenY=   703091442</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523604 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=240810821.</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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.11D-14 1.15D-09 XBig12= 9.83D+02 2.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.11D-14 1.15D-09 XBig12= 3.48D+02 4.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.11D-14 1.15D-09 XBig12= 1.36D+00 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.11D-14 1.15D-09 XBig12= 1.72D-03 4.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.11D-14 1.15D-09 XBig12= 4.62D-07 8.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.11D-14 1.15D-09 XBig12= 4.66D-11 6.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.15D-09 XBig12= 4.40D-15 8.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 428 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 174.43 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">284.473 -13.924 163.274 9.619 9.621 75.538</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">503.009 -40.972 391.922 24.844 38.402 117.718</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">PT1558.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 16:27:54 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-100.69796 -18.82240 -18.82213 -18.82211 -18.77666 -14.15104 -14.10662 -14.06948 -10.06792 -10.02795 -9.98481 -9.98192 -9.97823 -9.97182 -9.96906 -9.93260 -9.92967 -9.92509 -9.17655 -7.00253 -6.98867 -6.98830 -1.08564 -1.04010 -1.00375 -0.95717 -0.91369 -0.88954 -0.80139 -0.78656 -0.72495 -0.71136 -0.70519 -0.66113 -0.63499 -0.60581 -0.59062 -0.57807 -0.54842 -0.52524 -0.50028 -0.48048 -0.47374 -0.47149 -0.46817 -0.46113 -0.44219 -0.42231 -0.41401 -0.40798 -0.39534 -0.39273 -0.39180 -0.37952 -0.37305 -0.37168 -0.36315 -0.35435 -0.33004 -0.32853 -0.32778 -0.32285 -0.27976 -0.26408 -0.26160 -0.26097 -0.25769 -0.23008 -0.22557 -0.19046</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.14169 -0.06002 -0.05121 -0.03688 -0.00764 0.01396 0.03996 0.05134 0.05656 0.07049 0.08223 0.08499 0.08853 0.09359 0.09457 0.11555 0.12629 0.13731 0.14137 0.15772 0.16844 0.16950 0.17250 0.18035 0.19947 0.20497 0.21341 0.21813 0.22091 0.22745 0.23348 0.23663 0.25052 0.26437 0.26994 0.27668 0.28024 0.28175 0.30211 0.30749 0.31509 0.33326 0.33964 0.34725 0.35000 0.35697 0.35999 0.36751 0.37945 0.39160 0.39764 0.40440 0.41174 0.41428 0.42681 0.43153 0.45734 0.45956 0.47798 0.48447 0.48876 0.50356 0.53738 0.55656 0.58546 0.59166 0.59501 0.60442 0.61296 0.62386 0.64044 0.64820 0.67025 0.69173 0.70671 0.72310 0.72685 0.73963 0.74160 0.77058 0.78920 0.80212 0.80518 0.81954 0.82361 0.85890 0.86753 0.89341 0.89891 0.91960 0.92829 0.94764 0.95465 0.95951 0.97948 1.01086 1.04093 1.06394 1.06596 1.07340 1.10553 1.12751 1.13100 1.15755 1.19493 1.20047 1.21057 1.26220 1.34205 1.39498 1.42110 1.47107 1.67232 1.68233 1.74763 1.75274 5.89665 5.89782 5.91231 8.65223 22.24762 22.36063 22.44721 22.46257 22.51752 22.55262 22.57659 22.60161 22.68748 22.75284 31.28178 31.42779 31.48848 41.47581 41.51654 41.52562 41.53290 217.52655</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O O N N N C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.038852 -0.262773 -0.260138 -0.255795 -0.230555 -0.480737 -0.191271 0.036307 0.237181 0.154533 0.551045 -0.460723 -0.466316 -0.302164 -0.202492 -0.333443 0.308067 -0.569655 0.321583 0.235012 0.255559 0.352504 0.240779 0.240860 0.271902 0.276897 0.279239 0.293448</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 O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.038852 -0.262773 -0.260138 -0.255795 -0.230555 -0.128234 -0.191271 0.036307 0.237181 0.154533 0.551045 -0.139140 -0.231304 -0.046606 0.279147 0.215355 0.308067 0.003032</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.42738811e+00 4.15189026e-01 1.62009431e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.84473478e+02 -1.39235488e+01 1.63273750e+02 9.61882947e+00 9.62083827e+00 7.55375174e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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