<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260791</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-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="-1.4196"
                        y3="-2.71859"
                        z3="0.44327"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.41114"
                        y3="2.70501"
                        z3="0.56878"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-5.5422"
                        y3="0.03981"
                        z3="-1.2311"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.39518"
                        y3="-1.19762"
                        z3="-0.34348"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.39142"
                        y3="1.22823"
                        z3="-0.28737"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.39762"
                        y3="-0.0148"
                        z3="0.65469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.47326"
                        y3="0.00995"
                        z3="-0.43977"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.98884"
                        y3="0.00143"
                        z3="0.04939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.88445"
                        y3="-0.00558"
                        z3="0.16244"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.08902"
                        y3="-0.02352"
                        z3="1.14628"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.96179"
                        y3="0.01871"
                        z3="-0.9311"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.45676"
                        y3="-0.0076"
                        z3="0.5443"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.36866"
                        y3="0.00383"
                        z3="-0.33773"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.14922"
                        y3="-1.19005"
                        z3="0.19773"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.14555"
                        y3="1.19176"
                        z3="0.25281"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.97396"
                        y3="0.02186"
                        z3="-0.56036"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5282"
                        y3="-0.91392"
                        z3="1.28801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.53043"
                        y3="0.85275"
                        z3="1.33017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.34366"
                        y3="-0.85732"
                        z3="-1.11601"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.34537"
                        y3="0.90834"
                        z3="-1.07443"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.85733"
                        y3="0.90238"
                        z3="-0.58233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.85515"
                        y3="-0.86792"
                        z3="-0.62474"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.01766"
                        y3="0.86127"
                        z3="0.83794"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.01577"
                        y3="-0.90321"
                        z3="0.79687"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.04926"
                        y3="0.83782"
                        z3="1.83535"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.04736"
                        y3="-0.91697"
                        z3="1.79355"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.83392"
                        y3="0.91732"
                        z3="-1.56605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.8324"
                        y3="-0.84946"
                        z3="-1.60679"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.54295"
                        y3="-0.89342"
                        z3="0.26697"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.54475"
                        y3="0.8724"
                        z3="0.30699"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.13052"
                        y3="0.0209"
                        z3="-1.12527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <formula concise="C11H15Cl3N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.49009999999987</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/C11H15Cl3N2/c1-2-3-4-5-6-7-8-9(12)15-11(14)16-10(8)13/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,1,2,3,4,5/E:(9,10)(12,13)(15,16)/CRV:8.3,9.3,10.3,11.3,15.2,16.2/rA:31ClClClN2N2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s4s12;s2s5s12;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/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-10533.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=000260791.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000260791</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">14 15 16 14 16 15 16 7 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 15 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7115 1.7115 1.7058 1.3584 1.3672 1.3584 1.3672 1.5348 1.5334 1.1075 1.1075 1.5344 1.1074 1.1074 1.538 1.1082 1.1082 1.5353 1.107 1.107 1.4944 1.1117 1.1117 1.527 1.1077 1.1077 1.4134 1.4135 1.0959 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">14 15 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 14 11 11 11 29 29 30 1 1 4 2 2 5 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 15 15 29 30 31 30 31 31 4 12 12 5 12 12 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">116.5204 116.519 111.2367 109.7699 109.7709 110.0385 110.0383 105.8455 111.3792 109.9276 109.9287 109.8389 109.8381 105.7766 111.2321 110.0388 110.0393 109.6675 109.668 106.0628 111.4488 110.0126 110.0131 109.7431 109.7426 105.7215 110.7284 110.0186 110.0178 110.81 110.8161 104.273 111.6903 109.8838 109.8834 109.6955 109.6958 105.8233 122.5637 122.5545 114.8698 111.6493 111.6489 111.1686 107.38 107.38 107.3804 116.3078 120.2076 123.4834 116.3106 120.2034 123.4848 117.4504 117.4493 125.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">16 16 14 14 16 16 15 15 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 9 9 9 27 27 27 28 28 28 10 10 15 15 10 10 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">14 14 16 16 15 15 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">1 12 3 5 2 12 3 4 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 1 4 1 4 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-179.0374 0.5586 -179.6642 0.6575 179.0385 -0.5584 179.6641 -0.6576 179.9751 -58.0469 57.9974 -57.9979 63.9801 -179.9756 57.9477 179.9256 -64.03 179.9945 -58.2668 58.2549 58.1235 179.8621 -63.6161 -58.1333 63.6054 -179.8729 179.9827 -58.0554 58.0209 57.9533 179.9153 -64.0084 -57.9872 63.9747 -179.949 -179.9928 57.1762 -57.1545 58.0528 -64.7782 -179.1089 -58.0373 179.1317 64.8009 179.9824 58.007 -58.0423 57.8647 -64.1106 179.84 -57.8996 -179.875 64.0757 89.3838 -89.2888 -148.2457 33.0817 -32.9899 148.3375 60.0853 -60.1341 179.9754 -177.8311 61.9495 -57.9409 -61.998 177.7827 57.8922 -0.7867 179.6324 177.9801 -1.6008 0.7858 -179.6324 -177.9812 1.6007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 46131 LenC2= 7770 LenP2D= 23953.</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= 214 RedAO= T EigKep= 1.24D-03 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 173</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="87">0.00167 0.00263 0.00300 0.00307 0.00316 0.00409 0.00838 0.01461 0.01943 0.02003 0.02138 0.02207 0.03416 0.03426 0.03464 0.03484 0.03561 0.04180 0.04218 0.04773 0.04784 0.04801 0.04812 0.04871 0.05446 0.05488 0.05562 0.06502 0.08165 0.08348 0.08384 0.08397 0.08421 0.09317 0.12081 0.12161 0.12238 0.12250 0.12272 0.12788 0.15951 0.15993 0.16066 0.16384 0.21263 0.21497 0.21905 0.21930 0.22042 0.22887 0.23900 0.24982 0.25000 0.25000 0.25004 0.25146 0.26877 0.28846 0.28913 0.28997 0.29071 0.29473 0.29827 0.31034 0.32336 0.32441 0.32481 0.32795 0.32823 0.32846 0.32849 0.32869 0.32875 0.32882 0.32907 0.32924 0.33532 0.34135 0.34200 0.34544 0.34756 0.42601 0.42884 0.49019 0.49708 0.51993 0.53122</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65562343D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00121843 0.00000095</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000084 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">3.43328 3.43319 3.39818 2.54264 2.55077 2.54262 2.55081 2.91971 2.91804 2.09738 2.09757 2.92064 2.09762 2.09746 2.94325 2.09291 2.09296 2.92078 2.09815 2.09798 2.84858 2.08797 2.08773 2.91770 2.09606 2.09630 2.69224 2.69217 2.09096 2.09090 2.08907 2.02221 2.02218 1.96946 1.90817 1.90745 1.90850 1.90936 1.85755 1.97447 1.90912 1.90787 1.90622 1.90692 1.85545 1.95263 1.91439 1.91321 1.90633 1.90722 1.86811 1.97676 1.90886 1.90860 1.90567 1.90548 1.85448 1.95860 1.90074 1.90098 1.91040 1.90991 1.88161 1.97125 1.90547 1.90578 1.91189 1.91137 1.85442 2.16596 2.16620 1.95043 1.93716 1.93772 1.94607 1.87808 1.88101 1.88100 2.01953 2.07920 2.18444 2.01969 2.07900 2.18450 2.04028 2.04036 2.20254 -3.13359 0.00494 -3.13854 0.00400 3.13445 -0.00460 3.13838 -0.00416 -3.12656 -0.99748 1.02754 -0.99864 1.13044 -3.12773 1.02812 -3.12598 -1.10096 -3.12171 -1.00346 1.04290 1.03374 -3.13120 -1.08483 -0.99429 1.12396 -3.11286 -3.13093 -1.00118 1.02294 1.02155 -3.13188 -1.10777 -1.00131 1.12844 -3.13063 -3.12446 1.04080 -1.00698 1.03583 -1.08210 -3.12988 -1.00243 -3.12036 1.11504 -3.13802 1.01364 -1.00693 1.01363 -1.11789 -3.13846 -1.00696 -3.13848 1.12413 1.56042 -1.54116 -2.61039 0.57122 -0.55192 2.62968 1.03978 -1.04832 3.13714 -3.11549 1.07960 -1.01813 -1.08817 3.10692 1.00919 0.02062 -3.11781 3.12655 -0.01188 -0.02134 3.11763 -3.12727 0.01170</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00002 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">0.00016 0.00016 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00004 0.00004 -0.00008 -0.00002 0.00004 -0.00014 -0.00007 0.00003 -0.00004 0.00015 0.00007 0.00025 0.00027 0.00025 0.00026 0.00028 0.00026 0.00026 0.00028 0.00026 0.00047 0.00045 0.00048 0.00045 0.00043 0.00046 0.00045 0.00043 0.00046 0.00036 0.00036 0.00035 0.00033 0.00033 0.00032 0.00035 0.00034 0.00034 0.00014 0.00017 0.00012 0.00015 0.00018 0.00013 0.00014 0.00017 0.00011 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00002 -0.00005 -0.00002 -0.00009 0.00005 -0.00002 -0.00007 -0.00005 -0.00006 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00001 -0.00007 0.00005 -0.00001 0.00000 0.00008 -0.00006 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00010 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00004 0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00006 -0.00004 -0.00006 0.00001 0.00002 0.00000 0.00002 0.00002 0.00005 0.00001 0.00003 -0.00011 -0.00010 0.00012 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00006 -0.00003 0.00009 -0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00003 -0.00002 0.00006 -0.00004 -0.00003 0.00007 -0.00004 -0.00004 -0.00004 0.00008 -0.00010 -0.00007 0.00002 0.00012 0.00003 0.00009 -0.00003 -0.00013 0.00039 0.00043 0.00041 0.00042 0.00045 0.00044 0.00040 0.00043 0.00042 0.00082 0.00081 0.00075 0.00080 0.00079 0.00072 0.00078 0.00077 0.00070 0.00062 0.00060 0.00063 0.00059 0.00056 0.00060 0.00059 0.00056 0.00060 0.00006 0.00016 -0.00001 0.00009 0.00019 0.00002 0.00010 0.00020 0.00003 0.00017 0.00017 0.00017 0.00019 0.00020 0.00019 0.00016 0.00017 0.00016 -0.00026 -0.00024 -0.00029 -0.00027 -0.00027 -0.00024 -0.00009 -0.00007 -0.00008 -0.00012 -0.00011 -0.00012 -0.00007 -0.00006 -0.00007 0.00009 0.00006 0.00007 0.00004 -0.00001 -0.00007 0.00001 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">0.00016 0.00017 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00010 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 -0.00004 0.00003 0.00004 -0.00002 0.00006 0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00006 -0.00002 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00001 0.00005 -0.00002 0.00002 -0.00012 -0.00011 0.00019 -0.00001 -0.00005 -0.00001 0.00003 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00003 -0.00013 0.00005 0.00006 0.00005 0.00012 -0.00006 0.00064 0.00069 0.00066 0.00068 0.00073 0.00070 0.00066 0.00071 0.00068 0.00129 0.00126 0.00123 0.00124 0.00121 0.00118 0.00123 0.00120 0.00116 0.00099 0.00096 0.00099 0.00092 0.00089 0.00092 0.00094 0.00091 0.00094 0.00020 0.00033 0.00010 0.00024 0.00037 0.00015 0.00023 0.00036 0.00014 0.00025 0.00025 0.00025 0.00027 0.00027 0.00027 0.00025 0.00025 0.00025 -0.00024 -0.00028 -0.00031 -0.00036 -0.00022 -0.00026 -0.00016 -0.00012 -0.00015 -0.00020 -0.00017 -0.00019 -0.00015 -0.00012 -0.00014 0.00008 -0.00001 0.00012 0.00003 -0.00001 0.00000 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">3.43344 3.43336 3.39818 2.54262 2.55079 2.54260 2.55083 2.91973 2.91805 2.09737 2.09758 2.92064 2.09762 2.09747 2.94327 2.09291 2.09295 2.92081 2.09816 2.09797 2.84868 2.08794 2.08772 2.91771 2.09605 2.09631 2.69223 2.69216 2.09096 2.09090 2.08906 2.02220 2.02217 1.96940 1.90822 1.90740 1.90853 1.90939 1.85754 1.97453 1.90913 1.90781 1.90622 1.90691 1.85545 1.95262 1.91436 1.91322 1.90632 1.90728 1.86809 1.97670 1.90887 1.90863 1.90566 1.90549 1.85449 1.95864 1.90072 1.90100 1.91029 1.90980 1.88180 1.97124 1.90542 1.90577 1.91191 1.91138 1.85444 2.16595 2.16621 1.95044 1.93714 1.93772 1.94605 1.87806 1.88104 1.88103 2.01951 2.07922 2.18445 2.01966 2.07903 2.18450 2.04028 2.04037 2.20254 -3.13372 0.00491 -3.13866 0.00405 3.13451 -0.00455 3.13850 -0.00421 -3.12592 -0.99679 1.02819 -0.99796 1.13117 -3.12703 1.02879 -3.12526 -1.10028 -3.12042 -1.00220 1.04413 1.03498 -3.12998 -1.08366 -0.99306 1.12516 -3.11170 -3.12994 -1.00023 1.02392 1.02247 -3.13099 -1.10684 -1.00037 1.12935 -3.12969 -3.12426 1.04113 -1.00688 1.03608 -1.08173 -3.12973 -1.00220 -3.12000 1.11518 -3.13778 1.01389 -1.00668 1.01390 -1.11762 -3.13819 -1.00671 -3.13823 1.12438 1.56018 -1.54144 -2.61070 0.57086 -0.55214 2.62942 1.03962 -1.04844 3.13699 -3.11569 1.07944 -1.01832 -1.08832 3.10681 1.00905 0.02071 -3.11782 3.12668 -0.01186 -0.02135 3.11763 -3.12731 0.01167</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">0.000040 0.000007 0.004696 0.001218</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">-4.001323e-08</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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">14 15 16 14 16 15 16 7 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 15 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8168 1.8168 1.7982 1.3455 1.3498 1.3455 1.3498 1.545 1.5442 1.1099 1.11 1.5455 1.11 1.1099 1.5575 1.1075 1.1075 1.5456 1.1103 1.1102 1.5074 1.1049 1.1048 1.544 1.1092 1.1093 1.4247 1.4246 1.1065 1.1065 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">14 15 7 7 7 8 8 17 6 6 6 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 14 11 11 11 29 29 30 1 1 4 2 2 5 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 15 15 29 30 31 30 31 31 4 12 12 5 12 12 4 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">115.864 115.8621 112.8415 109.3303 109.2888 109.349 109.398 106.4299 113.1288 109.3843 109.3131 109.2184 109.2586 106.3096 111.8775 109.6863 109.619 109.2245 109.2757 107.0346 113.2597 109.3697 109.3549 109.1868 109.1759 106.2539 112.2193 108.9042 108.9182 109.4581 109.4296 107.8085 112.944 109.1754 109.193 109.543 109.5135 106.2504 124.1004 124.1144 111.7514 110.9913 111.0234 111.5014 107.6059 107.7739 107.7734 115.7107 119.1296 125.1595 115.7195 119.1179 125.1625 116.8993 116.9043 126.1964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">16 16 14 14 16 16 15 15 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 9 9 9 27 27 27 28 28 28 10 10 15 15 10 10 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">14 14 16 16 15 15 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">1 12 3 5 2 12 3 4 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 15 14 15 14 15 29 30 31 29 30 31 29 30 31 1 4 1 4 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-179.5416 0.283 -179.825 0.2292 179.5905 -0.2637 179.8158 -0.2383 -179.1389 -57.1515 58.8734 -57.218 64.7695 -179.2056 58.9071 -179.1054 -63.0805 -178.8609 -57.4941 59.7539 59.2288 -179.4045 -62.1564 -56.9685 64.3983 -178.3537 -179.3891 -57.3635 58.6099 58.5306 -179.4438 -63.4704 -57.371 64.6546 -179.372 -179.0181 59.6334 -57.6959 59.349 -61.9995 -179.3289 -57.435 -178.7835 63.8872 -179.7954 58.0773 -57.693 58.0769 -64.0505 -179.8207 -57.6945 -179.8218 64.4079 89.4057 -88.3019 -149.5641 32.7283 -31.6226 150.6698 59.5749 -60.0642 179.7448 -178.5043 61.8566 -58.3344 -62.3474 178.0135 57.8225 1.1816 -178.6375 179.1383 -0.6808 -1.2228 178.6269 -179.1791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.419598"
                                 y3="-2.718593"
                                 z3="0.443267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.411136"
                                 y3="2.705005"
                                 z3="0.568777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.542202"
                                 y3="0.039813"
                                 z3="-1.231103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.395179"
                                 y3="-1.197619"
                                 z3="-0.34348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.39142"
                                 y3="1.22823"
                                 z3="-0.287369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.397615"
                                 y3="-0.014799"
                                 z3="0.654694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.473257"
                                 y3="0.009951"
                                 z3="-0.439771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.988841"
                                 y3="0.001426"
                                 z3="0.049387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.884452"
                                 y3="-0.005582"
                                 z3="0.162439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.089015"
                                 y3="-0.023516"
                                 z3="1.146277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.96179"
                                 y3="0.018712"
                                 z3="-0.931102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.456757"
                                 y3="-0.007598"
                                 z3="0.544301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.368656"
                                 y3="0.003826"
                                 z3="-0.337727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.149216"
                                 y3="-1.190048"
                                 z3="0.197726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.145547"
                                 y3="1.191764"
                                 z3="0.252811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.973959"
                                 y3="0.021859"
                                 z3="-0.56036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.528202"
                                 y3="-0.913919"
                                 z3="1.288005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.530427"
                                 y3="0.852752"
                                 z3="1.330169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.343664"
                                 y3="-0.857323"
                                 z3="-1.116007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.345371"
                                 y3="0.908344"
                                 z3="-1.074428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.857329"
                                 y3="0.902381"
                                 z3="-0.582334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.855152"
                                 y3="-0.867916"
                                 z3="-0.624737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.017656"
                                 y3="0.861272"
                                 z3="0.83794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.015771"
                                 y3="-0.903208"
                                 z3="0.796871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.049263"
                                 y3="0.837816"
                                 z3="1.83535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.047355"
                                 y3="-0.916965"
                                 z3="1.793549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.833915"
                                 y3="0.917319"
                                 z3="-1.566052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.832397"
                                 y3="-0.849456"
                                 z3="-1.606786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.542952"
                                 y3="-0.893423"
                                 z3="0.266971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.544747"
                                 y3="0.872401"
                                 z3="0.306993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.130516"
                                 y3="0.020896"
                                 z3="-1.125273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H15Cl3N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.49009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl3N2/c1-2-3-4-5-6-7-8-9(12)15-11(14)16-10(8)13/h2-7H2,1H3">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="214">0.74384 1.22401 0.97487 1.00894 1.09922 0.90232 1.80015 1.78695 1.80141 0.22677 0.22779 0.22715 0.89827 0.73150 0.90921 0.85420 0.58254 0.92009 0.74384 1.22401 0.97487 1.00894 1.09922 0.90233 1.80009 1.78728 1.80113 0.22678 0.22776 0.22717 0.89764 0.73577 0.90560 0.85311 0.58923 0.91443 0.74384 1.22400 0.97483 1.00917 1.10270 0.89508 1.78523 1.80465 1.79846 0.22795 0.22621 0.22741 0.70884 0.95855 0.87142 0.55500 0.92597 0.85968 1.15974 0.83032 0.88679 0.72360 0.95552 1.09127 0.88461 -0.00886 0.12999 0.22672 1.15974 0.83032 0.88678 0.72362 0.95489 1.09636 0.88016 -0.00996 0.13804 0.21976 1.17428 0.81421 0.72430 0.61589 0.86100 0.91875 0.88348 0.04217 0.20532 0.13471 1.17429 0.81421 0.72416 0.61394 0.86703 0.91763 0.87776 0.05004 0.21101 0.13473 1.17430 0.81419 0.72591 0.61574 0.85573 0.92787 0.87487 0.04712 0.24117 0.12201 1.17430 0.81423 0.72547 0.60565 0.86476 0.91591 0.87954 0.04505 0.20313 0.13198 1.17422 0.81415 0.71705 0.69173 0.84747 0.94944 0.89493 0.03592 0.26439 0.14370 1.17429 0.81427 0.72486 0.59974 0.86174 0.91764 0.88129 0.04287 0.19954 0.14274 1.17434 0.81391 0.75533 0.29847 0.90914 0.88105 0.81261 -0.10181 -0.26696 0.12280 1.17423 0.81434 0.72635 0.67344 0.88354 0.92212 0.91370 0.15291 0.23346 0.21433 1.17435 0.81392 0.75597 0.65594 0.87988 0.86724 0.83244 0.09482 0.08812 0.22110 1.17435 0.81392 0.75597 0.65589 0.87963 0.86934 0.83060 0.09420 0.09268 0.21710 1.17434 0.81432 0.77782 0.49729 0.85484 0.88073 0.83387 0.04567 0.31537 0.19297 0.51460 0.28156 0.51460 0.28157 0.51466 0.28612 0.51466 0.28612 0.51353 0.25812 0.51353 0.25814 0.51485 0.29171 0.51485 0.29170 0.50706 0.25497 0.50707 0.25499 0.51488 0.28718 0.51488 0.28718 0.51505 0.27140 0.51505 0.27140 0.51543 0.26451</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8149 -0.0334 1.2135</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0034</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.8318 -122.9565 -115.4151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0869 -2.8414 -0.1665</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0973 -0.2221 7.3194 0.0869 -2.8414 -0.1665</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">127.2217 -2.1170 7.3227 59.0312 -0.6870 8.5531 25.8693 -0.3003 7.2583 0.7569</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10178.6502 -1440.3085 -484.0935 8.2567 -139.0622 8.6579 -10.8639 -95.5294 -10.6501 -1987.1924 -1718.6294 -318.6536 -6.0842 -41.4303 1.9455</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.48511"
                                 y3="-2.80443"
                                 z3="0.547303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.482819"
                                 y3="2.798736"
                                 z3="0.560497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.682579"
                                 y3="0.002933"
                                 z3="-1.256098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.472826"
                                 y3="-1.203764"
                                 z3="-0.300667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.47167"
                                 y3="1.203726"
                                 z3="-0.295669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.401271"
                                 y3="-0.015793"
                                 z3="0.634568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.506227"
                                 y3="0.027497"
                                 z3="-0.444488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.977926"
                                 y3="0.01094"
                                 z3="0.036405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.933686"
                                 y3="-0.020304"
                                 z3="0.146063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.117318"
                                 y3="-0.004774"
                                 z3="1.143658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.041662"
                                 y3="0.037954"
                                 z3="-0.930001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.510316"
                                 y3="-0.002748"
                                 z3="0.56762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.464357"
                                 y3="-0.015328"
                                 z3="-0.33253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.240059"
                                 y3="-1.181104"
                                 z3="0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.239014"
                                 y3="1.177613"
                                 z3="0.24307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.032781"
                                 y3="0.000741"
                                 z3="-0.540677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.524397"
                                 y3="-0.931198"
                                 z3="1.249965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.527794"
                                 y3="0.845137"
                                 z3="1.323672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.371539"
                                 y3="-0.823717"
                                 z3="-1.144071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.391493"
                                 y3="0.950234"
                                 z3="-1.05057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.852498"
                                 y3="0.917185"
                                 z3="-0.587763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.837703"
                                 y3="-0.863269"
                                 z3="-0.628992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.067795"
                                 y3="0.824435"
                                 z3="0.854004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.053877"
                                 y3="-0.948383"
                                 z3="0.743364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.014797"
                                 y3="0.881238"
                                 z3="1.790454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.019871"
                                 y3="-0.904144"
                                 z3="1.770439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.923512"
                                 y3="0.966775"
                                 z3="-1.524668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.905849"
                                 y3="-0.804122"
                                 z3="-1.639257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.617286"
                                 y3="-0.94695"
                                 z3="0.244536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.639126"
                                 y3="0.835445"
                                 z3="0.35295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.237126"
                                 y3="0.023242"
                                 z3="-1.122119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H15Cl3N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.49009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl3N2/c1-2-3-4-5-6-7-8-9(12)15-11(14)16-10(8)13/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,1,2,3,4,5/E:(9,10)(12,13)(15,16)/CRV:8.3,9.3,10.3,11.3,15.2,16.2/rA:31ClClClN2N2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s4s12;s2s5s12;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.603181 0.000000 5.362116 5.362323 0.000000 2.689275 4.552113 2.692949 0.000000 4.552179 2.689350 2.693036 2.407496 0.000000 4.784147 4.797209 8.302024 6.065555 6.069926 0.000000 5.823821 5.794854 9.224612 7.088291 7.077903 1.545045 0.000000 3.775430 3.755229 6.784759 4.625832 4.618649 1.544158 2.573682 0.000000 7.008088 7.020704 10.708487 8.501153 8.505492 2.579106 1.545535 3.957403 0.000000 3.172470 3.172434 6.060612 3.844878 3.844973 2.569549 3.956428 1.557503 5.148600 0.000000 8.180090 8.152381 11.728828 9.615790 9.605462 3.962728 2.581524 5.155201 1.545612 6.498840 0.000000 2.801868 2.801628 4.553434 2.459230 2.459220 3.912181 5.117712 2.544351 6.457800 1.507404 7.699149 0.000000 9.415208 9.421699 13.179349 11.001608 11.003824 5.154621 3.959945 6.496968 2.575533 7.724056 1.543978 9.019710 0.000000 1.816811 4.064055 3.935126 1.345508 2.736619 4.801787 5.911540 3.437592 7.267636 2.590367 8.452055 1.424675 9.790824 0.000000 4.064184 1.816763 3.935164 2.736585 1.345497 4.807258 5.899432 3.428198 7.272692 2.590500 8.440647 1.424636 9.793356 2.358723 0.000000 3.942501 3.942545 1.798240 1.349810 1.349832 6.540527 7.539668 5.043839 8.992752 4.262378 10.082031 2.755207 11.499033 2.284064 2.284050 0.000000 4.480945 5.517749 8.631768 6.200439 6.549787 1.109883 2.180426 2.179891 2.802321 2.801468 4.250019 4.196012 5.267477 4.877148 5.305752 6.860866 0.000000 5.479552 4.525926 8.647240 6.545527 6.224502 1.109988 2.179967 2.180604 2.814972 2.784129 4.251806 4.194861 5.277599 5.293087 4.899051 6.872405 1.777867 0.000000 5.510990 6.292258 9.092467 6.906599 7.187478 2.181220 1.110010 2.796348 2.179500 4.251647 2.813869 5.237975 4.250088 5.790327 6.116191 7.474475 2.541774 3.096246 0.000000 6.358613 5.456319 9.125701 7.233322 6.909208 2.180238 1.109929 2.808753 2.179962 4.247168 2.805385 5.249233 4.246894 6.157711 5.781680 7.502091 3.095821 2.528645 1.776526 0.000000 4.539074 3.211299 6.632478 4.825897 4.343484 2.182484 2.802561 1.107518 4.251292 2.188234 5.274239 2.786409 6.682170 3.827350 3.211783 4.970717 3.096613 2.542713 3.112200 2.581043 0.000000 3.247651 4.495552 6.607394 4.336404 4.791062 2.181638 2.819313 1.107546 4.253044 2.188919 5.289990 2.772286 6.687259 3.213303 3.793663 4.947315 2.525873 3.096443 2.585962 3.160438 1.780992 0.000000 7.496885 6.847960 10.986261 8.853760 8.624852 2.804369 2.181671 4.249385 1.110293 5.258981 2.179367 6.636097 2.802958 7.603051 7.340806 9.243597 3.115751 2.583141 3.096126 2.540318 4.456010 4.789708 0.000000 6.800125 7.536759 10.962406 8.594178 8.854158 2.813873 2.181412 4.246583 1.110201 5.271801 2.179158 6.634285 2.799742 7.315125 7.612911 9.225884 2.579769 3.151915 2.531445 3.096201 4.785794 4.434718 1.776322 0.000000 4.168847 2.726252 6.520199 4.569851 4.075704 2.799284 4.232484 2.182137 5.264245 1.104906 6.665966 2.145396 7.797874 3.427498 2.749891 4.753139 3.142474 2.556236 4.773471 4.413418 2.521696 3.094220 5.139353 5.462256 0.000000 2.715164 4.175327 6.519253 4.071632 4.571956 2.783960 4.234210 2.182228 5.250271 1.104781 6.666475 2.144938 7.786709 2.744515 3.430617 4.752269 2.558178 3.090188 4.442355 4.771231 3.093803 2.535309 5.413813 5.137904 1.785501 0.000000 8.567539 7.909345 11.649140 9.721142 9.478187 4.246637 2.809324 5.273461 2.178399 6.674990 1.109187 7.783279 2.181724 8.623473 8.354411 10.051329 4.780677 4.433817 3.140586 2.576075 5.157076 5.478754 2.531915 3.093229 6.775711 7.015058 0.000000 7.962948 8.509519 11.622814 9.482146 9.683726 4.251331 2.806644 5.268453 2.178724 6.682972 1.109317 7.778946 2.181440 8.367917 8.591229 10.031502 4.449491 4.786466 2.582309 3.121907 5.441038 5.168195 3.093685 2.534472 7.021955 6.802997 1.774689 0.000000 9.294918 9.845908 13.417920 11.106475 11.308500 5.312814 4.280784 6.711332 2.840788 7.843482 2.198218 9.181994 1.106487 9.860128 10.082679 11.714893 5.191209 5.502639 4.468756 4.809774 7.066122 6.836139 3.163726 2.611493 7.970569 7.749253 3.108262 2.549135 0.000000 9.825382 9.333138 13.444327 11.316407 11.135804 5.314042 4.285970 6.719493 2.845085 7.841786 2.198600 9.190262 1.106454 10.083550 9.884675 11.735787 5.485081 5.202701 4.817280 4.474977 6.852002 7.078784 2.619717 3.165119 7.758795 7.942826 2.546768 3.108266 1.785822 0.000000 10.261801 10.247531 13.920364 11.802682 11.797138 6.094643 4.779185 7.351075 3.538770 8.656284 2.203902 9.892851 1.105491 10.633522 10.627597 12.283696 6.258835 6.265291 4.938801 4.934023 7.457707 7.468636 3.819899 3.815384 8.765040 8.760720 2.530831 2.527215 1.786958 1.786926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6529409 0.1266548 0.1126961</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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 46131 LenC2= 7685 LenP2D= 23671.</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= 214 RedAO= T EigKep= 1.24D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31.</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">-1916.43921727845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.47049728628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031280007835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.80497994608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334482659798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.80387124242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001108703660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.83851569511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034644452686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84137859095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002862895846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84149387884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115287882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84150539745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011518612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84144547327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059924182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84144565701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84144568576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84144584673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84144585128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84144585156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84144585160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.84144585165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1916.84144585</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.910921105392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.275669097788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.072844928792e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</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=  23005 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">1.50090312e+00 -1.31418512e-02 4.77424094e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018112184 -0.040836253 0.006411520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018216885 0.040435582 0.008283094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037589989 0.000425081 -0.015844565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003316620 0.006130673 -0.001890796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003337743 -0.006060717 -0.002191931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151358 0.000065323 -0.004194176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000441656 -0.000083392 0.005023555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001839623 0.000044029 -0.000533178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131988 0.000097225 -0.005625475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002551810 -0.000348472 0.012985412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864078 0.000037518 0.000061363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003587532 -0.000196036 0.008137796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005487502 0.000072170 -0.003213079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029385105 0.036585385 -0.011214669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029515660 -0.035925068 -0.012922038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050332486 -0.000551694 0.021343167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276006 -0.001848050 -0.000227204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293580 0.001858926 -0.000094489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090650 -0.001863210 0.000120075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000072450 0.001854150 0.000253902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000526021 0.000557784 0.001073895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000550923 -0.000593393 0.000999573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023390 0.002185614 0.000101322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008352 -0.002186649 -0.000042776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000992695 -0.000066321 -0.005263153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001012503 0.000308523 -0.005318893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000815724 0.001167066 0.000286860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000793614 -0.001182042 0.000183583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138456 -0.005772794 0.003660636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000167703 0.005599704 0.003910124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005400392 0.000089338 -0.004259454</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050332486</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012309795</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85630932423</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632772095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018396718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632768819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632775928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632776678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632776855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632776860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632776864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1916.85632777</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.910284769768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.226889221784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.048789496868e+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=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   402653184 MDV=   137868102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137868102 LenY=   137821865</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-100.736622 -100.736605 -100.727682 -14.058894 -14.058889 -10.056860 -10.042851 -10.042832 -9.983936 -9.931396 -9.913855 -9.902725 -9.896199 -9.892418 -9.892309 -9.882681 -9.215534 -9.215505 -9.206640 -7.041425 -7.041408 -7.032908 -7.028002 -7.027984 -7.026655 -7.026637 -7.019024 -7.017392 -0.981016 -0.891211 -0.839985 -0.797519 -0.791864 -0.763754 -0.734526 -0.708691 -0.672990 -0.634978 -0.617287 -0.604245 -0.562095 -0.538061 -0.530081 -0.517329 -0.481442 -0.450670 -0.440405 -0.430236 -0.420019 -0.411464 -0.409690 -0.392729 -0.379337 -0.373379 -0.368407 -0.356059 -0.342169 -0.337947 -0.334744 -0.311173 -0.307911 -0.302556 -0.301754 -0.298121 -0.294636 -0.291456 -0.288969 -0.287143 -0.286523 -0.279176 -0.278000 -0.257656 -0.250872 -0.112337 -0.103167 -0.070708 -0.020238 -0.019579 0.026073 0.071665 0.079659 0.088214 0.099359 0.101548 0.120592 0.123704 0.137746 0.138514 0.141750 0.143770 0.156798 0.159621 0.169599 0.175584 0.181500 0.185960 0.187185 0.189092 0.192965 0.196370 0.220093 0.221487 0.228091 0.236163 0.236817 0.242198 0.255955 0.274890 0.275518 0.283509 0.292434 0.295522 0.297083 0.299480 0.309399 0.321601 0.329732 0.339300 0.345090 0.350559 0.358012 0.360427 0.378968 0.382522 0.393119 0.414004 0.435000 0.435918 0.451411 0.472794 0.477676 0.487918 0.492272 0.492526 0.503499 0.504012 0.515945 0.532781 0.548545 0.554484 0.563986 0.601784 0.623952 0.640094 0.649063 0.669739 0.686904 0.687692 0.703971 0.705413 0.714520 0.717796 0.745484 0.766918 0.790604 0.806086 0.842198 0.879260 0.899897 0.900885 0.909068 0.947087 0.967691 0.979392 0.989172 0.995060 1.008177 1.049156 1.054131 1.069504 1.081420 1.093419 1.112016 1.126516 1.154297 1.155378 1.163330 1.168465 1.180852 1.219166 1.291459 1.309964 1.374017 1.393003 1.439946 1.510320 5.846506 5.855161 5.861871 5.869373 5.874259 5.884382 5.885316 5.895700 5.899935 8.729988 8.849281 8.867655 22.306888 22.395517 22.493924 22.507885 22.560336 22.602157 22.633315 22.649911 22.652645 22.669130 22.679614 31.470446 31.474686 217.619955 217.759974 217.785008</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">137.016777 137.016778 137.016779 22.044521 22.044526 15.957108 15.954993 15.956193 15.954466 15.956396 15.958024 15.958051 15.958108 15.959326 15.957901 15.957710 21.398305 21.398237 21.398134 20.478937 20.478940 20.478223 20.497155 20.497157 20.498450 20.498452 20.497228 20.499009 1.857064 2.160580 2.252958 2.831726 2.880179 1.995746 1.514845 1.537837 1.603493 1.810050 2.219001 1.713078 1.452653 1.551546 1.261152 1.218359 2.061907 1.202886 0.921841 1.583370 1.532007 2.151925 1.423913 1.135788 1.027050 1.094689 1.579306 1.410586 1.084348 1.484085 1.343353 1.123092 1.481434 1.990695 2.149200 2.353941 2.337232 1.282999 2.420995 1.206933 2.022974 1.021782 1.573672 1.879841 2.114391 1.972705 1.867393 3.015045 2.977213 2.926792 2.212948 0.972220 1.154713 1.014639 1.074995 1.034074 1.390546 1.205715 1.139115 1.418470 1.146219 1.197745 1.204806 1.649243 1.229579 0.876424 1.163719 1.520333 1.476074 1.385380 1.179085 1.238707 1.344943 1.293947 1.622261 1.433806 1.617136 1.452389 1.426867 1.232381 1.931945 1.278329 1.277527 1.700448 1.960685 1.079548 1.664323 1.390366 1.956032 1.534586 1.718072 2.629948 1.677867 1.931565 1.702375 2.878298 1.890879 2.264085 1.559237 2.265479 2.510209 2.594764 2.484376 2.577455 2.265637 2.095975 2.860071 1.738583 2.448358 2.890396 2.287872 1.845189 2.920467 2.283150 2.726281 2.680990 2.533595 2.164574 3.161093 2.940497 2.794399 2.884895 3.091920 2.536599 2.335079 2.995991 2.486549 2.554389 3.084506 2.806544 2.960557 2.723006 3.010357 3.123780 2.527745 3.139663 2.570450 3.095165 3.025584 3.177537 2.571586 3.174022 2.575993 2.632408 3.274015 2.955690 2.964108 2.583622 3.504182 2.935092 2.585651 2.634019 3.018472 2.872173 3.308904 4.038293 3.564922 2.889186 16.516652 16.514757 16.514879 16.581257 16.523793 16.549351 16.574674 16.526374 16.519032 34.823008 34.894592 34.918618 57.404208 57.402960 57.416473 57.402362 57.415999 57.410511 57.401696 57.385061 57.379758 57.378812 57.373569 80.070732 80.068882 561.854929 562.006285 562.040131</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.910284769768D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1644.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T09:09:12.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.080781 0.080807 0.100999 0.120292 0.120284 -0.374098 -0.384789 -0.398913 -0.360015 -0.533008 -0.358986 0.601140 -0.708414 -0.383777 -0.383690 -0.387221 0.203834 0.203827 0.199224 0.199222 0.228345 0.228327 0.193443 0.193442 0.237967 0.237936 0.197941 0.197947 0.213547 0.213553 0.220053</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="68">-10.05686 -10.04285 -10.04283 -9.98394 -9.93140 -9.91385 -9.90272 -9.89620 -9.89242 -9.89231 -9.88268 -9.21553 -9.21551 -9.20664 -7.04143 -7.04141 -7.03291 -7.02800 -7.02798 -7.02666 -7.02664 -7.01902 -7.01739 -0.98102 -0.89121 -0.83998 -0.79752 -0.79186 -0.76375 -0.73453 -0.70869 -0.67299 -0.63498 -0.61729 -0.60425 -0.56209 -0.53806 -0.53008 -0.51733 -0.48144 -0.45067 -0.44040 -0.43024 -0.42002 -0.41146 -0.40969 -0.39273 -0.37934 -0.37338 -0.36841 -0.35606 -0.34217 -0.33795 -0.33474 -0.31117 -0.30791 -0.30256 -0.30175 -0.29812 -0.29464 -0.29146 -0.28897 -0.28714 -0.28652 -0.27918 -0.27800 -0.25766 -0.25087</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.11234 -0.10317 -0.07071 -0.02024 -0.01958 0.02607 0.07166 0.07966 0.08821 0.09936 0.10155 0.12059 0.12370 0.13775 0.13851 0.14175 0.14377 0.15680 0.15962 0.16960 0.17558 0.18150 0.18596 0.18718 0.18909 0.19297 0.19637 0.22009 0.22149 0.22809 0.23616 0.23682 0.24220 0.25596 0.27489 0.27552 0.28351 0.29243 0.29552 0.29708 0.29948 0.30940 0.32160 0.32973 0.33930 0.34509 0.35056 0.35801 0.36043 0.37897 0.38252 0.39312 0.41400 0.43500 0.43592 0.45141 0.47279 0.47768 0.48792 0.49227 0.49253 0.50350 0.50401 0.51594 0.53278 0.54854 0.55448 0.56399 0.60178 0.62395 0.64009 0.64906 0.66974 0.68690 0.68769 0.70397 0.70541 0.71452 0.71780 0.74548 0.76692 0.79060 0.80609 0.84220 0.87926 0.89990 0.90088 0.90907 0.94709 0.96769 0.97939 0.98917 0.99506 1.00818 1.04916 1.05413 1.06950 1.08142 1.09342 1.11202 1.12652 1.15430 1.15538 1.16333 1.16846 1.18085 1.21917 1.29146 1.30996 1.37402 1.39300 1.43995 1.51032 5.84651 5.85516 5.86187 5.86937 5.87426 5.88438 5.88532 5.89570 5.89993 8.72999 8.84928 8.86766 22.30689 22.39552 22.49392 22.50788 22.56034 22.60216 22.63331 22.64991 22.65264 22.66913 22.67961 31.47045 31.47469 217.61996 217.75997 217.78501</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.018768 0.018933 0.049330 0.161086 0.160812 -0.365128 -0.377749 -0.390231 -0.353132 -0.512427 -0.356069 0.627123 -0.694931 -0.366217 -0.364530 -0.376070 0.199696 0.199256 0.195004 0.195056 0.223728 0.223750 0.189456 0.189740 0.237760 0.237059 0.196292 0.196072 0.210109 0.210173 0.217278</array>
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               <property>
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                            dictRef="x:d"
                            size="3">1.53920048e+00 3.01730065e-04 4.54954972e-01</array>
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0313 -3.2274 0.0384</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">158.8659 -0.2137 3.7725 65.3755 0.2704 9.2036 31.0622 0.0124 4.9474 0.2802</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10601.7297 -1522.9838 -496.2296 1.6606 -160.7799 -2.0064 -0.3758 -91.0166 1.1493 -2063.4804 -1790.4492 -333.9803 0.8571 -36.3038 -0.0310</array>
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               </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">-1916.8563278</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.083E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.616E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.1760278,-0.4544577,5.6304855,0.0232834,-2.3995241,0.0285335</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15Cl3N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5392005 0.0003017 0.454955</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="-1.48510966"
                        y3="-2.80442964"
                        z3="0.54730289">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003212 -0.000023870 -0.000017013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002645 0.000017739 0.000022265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030617 0.000007331 -0.000020461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012306 -0.000010872 -0.000021329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012258 0.000014054 -0.000003719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004272 -0.000005062 0.000008913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004646 0.000004368 -0.000002704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013081 -0.000007887 -0.000003297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001964 -0.000003490 0.000008229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000067687 -0.000005639 0.000036035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001018 0.000009938 -0.000014587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000069127 -0.000002924 -0.000020657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015767 0.000004078 -0.000000486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000023554 0.000020674 -0.000006770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017881 -0.000029201 0.000017184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000036463 0.000001846 0.000035713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002350 -0.000004383 -0.000006852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001152 -0.000012086 0.000007740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001226 0.000009991 -0.000004821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000171 0.000008131 0.000007289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003931 0.000001418 0.000002562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002537 0.000007483 -0.000006961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000712 -0.000006061 0.000007840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001789 -0.000003103 -0.000008935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012170 -0.000008506 -0.000013154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012128 -0.000017333 -0.000018329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002154 0.000012200 0.000012547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000172 0.000013200 -0.000003629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003192 0.000001934 -0.000004055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001937 -0.000003177 0.000007740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007488 0.000009207 0.000003701</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.48281927"
                        y3="2.79873556"
                        z3="0.56049655"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-5.68257916"
                        y3="0.00293344"
                        z3="-1.25609819"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.47282644"
                        y3="-1.20376417"
                        z3="-0.30066686"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.47167038"
                        y3="1.20372601"
                        z3="-0.29566901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.40127062"
                        y3="-0.015793"
                        z3="0.63456802"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.50622656"
                        y3="0.02749702"
                        z3="-0.44448829"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9779259"
                        y3="0.01094025"
                        z3="0.03640511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.93368641"
                        y3="-0.02030393"
                        z3="0.14606294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.11731799"
                        y3="-0.00477406"
                        z3="1.14365795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.04166215"
                        y3="0.03795445"
                        z3="-0.93000054"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5103156"
                        y3="-0.00274829"
                        z3="0.56761991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.46435674"
                        y3="-0.01532758"
                        z3="-0.33253033"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.24005933"
                        y3="-1.18110422"
                        z3="0.23800049"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.23901409"
                        y3="1.17761289"
                        z3="0.24306991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.03278064"
                        y3="0.00074111"
                        z3="-0.54067722"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.52439684"
                        y3="-0.93119844"
                        z3="1.24996533"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.52779428"
                        y3="0.84513718"
                        z3="1.32367206"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.37153944"
                        y3="-0.82371722"
                        z3="-1.14407119"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.39149349"
                        y3="0.95023395"
                        z3="-1.05056969"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8524979"
                        y3="0.91718454"
                        z3="-0.5877627"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.83770314"
                        y3="-0.86326903"
                        z3="-0.62899236"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.06779493"
                        y3="0.82443468"
                        z3="0.85400447"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.05387692"
                        y3="-0.9483832"
                        z3="0.74336395"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.01479699"
                        y3="0.88123764"
                        z3="1.79045408"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.01987118"
                        y3="-0.90414413"
                        z3="1.77043881"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.92351203"
                        y3="0.96677521"
                        z3="-1.52466779"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.90584889"
                        y3="-0.8041223"
                        z3="-1.63925713"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.61728585"
                        y3="-0.94694986"
                        z3="0.24453559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.63912558"
                        y3="0.83544472"
                        z3="0.35295018"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.23712569"
                        y3="0.02324242"
                        z3="-1.12211894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.49009999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15Cl3N2/c1-2-3-4-5-6-7-8-9(12)15-11(14)16-10(8)13/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,1,2,3,4,5/E:(9,10)(12,13)(15,16)/CRV:8.3,9.3,10.3,11.3,15.2,16.2/rA:31ClClClN2N2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s4s12;s2s5s12;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260791</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Feb-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15Cl3N2)]</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="-1.48511"
                        y3="-2.80443"
                        z3="0.5473"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.48282"
                        y3="2.79874"
                        z3="0.5605"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-5.68258"
                        y3="0.00293"
                        z3="-1.2561"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.47283"
                        y3="-1.20376"
                        z3="-0.30067"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.47167"
                        y3="1.20373"
                        z3="-0.29567"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.40127"
                        y3="-0.01579"
                        z3="0.63457"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.50623"
                        y3="0.0275"
                        z3="-0.44449"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97793"
                        y3="0.01094"
                        z3="0.03641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.93369"
                        y3="-0.0203"
                        z3="0.14606"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.11732"
                        y3="-0.00477"
                        z3="1.14366"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.04166"
                        y3="0.03795"
                        z3="-0.9300"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.51032"
                        y3="-0.00275"
                        z3="0.56762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="7.46436"
                        y3="-0.01533"
                        z3="-0.33253"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.24006"
                        y3="-1.1811"
                        z3="0.2380"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.23901"
                        y3="1.17761"
                        z3="0.24307"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.03278"
                        y3="0.00074"
                        z3="-0.54068"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5244"
                        y3="-0.9312"
                        z3="1.24996"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.52779"
                        y3="0.84514"
                        z3="1.32367"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.37154"
                        y3="-0.82372"
                        z3="-1.14407"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.39149"
                        y3="0.95023"
                        z3="-1.05057"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8525"
                        y3="0.91719"
                        z3="-0.58776"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.8377"
                        y3="-0.86327"
                        z3="-0.62899"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.0678"
                        y3="0.82444"
                        z3="0.8540"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.05388"
                        y3="-0.94838"
                        z3="0.74336"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0148"
                        y3="0.88124"
                        z3="1.79045"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.01987"
                        y3="-0.90414"
                        z3="1.77044"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.92351"
                        y3="0.96678"
                        z3="-1.52467"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.90585"
                        y3="-0.80412"
                        z3="-1.63926"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.61729"
                        y3="-0.94695"
                        z3="0.24454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.63913"
                        y3="0.83545"
                        z3="0.35295"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.23713"
                        y3="0.02324"
                        z3="-1.12212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <formula concise="C11H15Cl3N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.49009999999987</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/C11H15Cl3N2/c1-2-3-4-5-6-7-8-9(12)15-11(14)16-10(8)13/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,1,2,3,4,5/E:(9,10)(12,13)(15,16)/CRV:8.3,9.3,10.3,11.3,15.2,16.2/rA:31ClClClN2N2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s4s12;s2s5s12;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/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-11094.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=000260791-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260791</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000159 0.000031 0.099202 0.028516</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.385922e-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">1350.9585981608</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-1.48511"
                                 y3="-2.80443"
                                 z3="0.547303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.482819"
                                 y3="2.798736"
                                 z3="0.560497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.682579"
                                 y3="0.002933"
                                 z3="-1.256098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.472826"
                                 y3="-1.203764"
                                 z3="-0.300667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.47167"
                                 y3="1.203726"
                                 z3="-0.295669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.401271"
                                 y3="-0.015793"
                                 z3="0.634568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.506227"
                                 y3="0.027497"
                                 z3="-0.444488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.977926"
                                 y3="0.01094"
                                 z3="0.036405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.933686"
                                 y3="-0.020304"
                                 z3="0.146063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.117318"
                                 y3="-0.004774"
                                 z3="1.143658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.041662"
                                 y3="0.037954"
                                 z3="-0.930001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.510316"
                                 y3="-0.002748"
                                 z3="0.56762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.464357"
                                 y3="-0.015328"
                                 z3="-0.33253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.240059"
                                 y3="-1.181104"
                                 z3="0.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.239014"
                                 y3="1.177613"
                                 z3="0.24307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.032781"
                                 y3="0.000741"
                                 z3="-0.540677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.524397"
                                 y3="-0.931198"
                                 z3="1.249965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.527794"
                                 y3="0.845137"
                                 z3="1.323672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.371539"
                                 y3="-0.823717"
                                 z3="-1.144071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.391493"
                                 y3="0.950234"
                                 z3="-1.05057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.852498"
                                 y3="0.917185"
                                 z3="-0.587763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.837703"
                                 y3="-0.863269"
                                 z3="-0.628992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.067795"
                                 y3="0.824435"
                                 z3="0.854004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.053877"
                                 y3="-0.948383"
                                 z3="0.743364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.014797"
                                 y3="0.881238"
                                 z3="1.790454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.019871"
                                 y3="-0.904144"
                                 z3="1.770439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.923512"
                                 y3="0.966775"
                                 z3="-1.524668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.905849"
                                 y3="-0.804122"
                                 z3="-1.639257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.617286"
                                 y3="-0.94695"
                                 z3="0.244536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.639126"
                                 y3="0.835445"
                                 z3="0.35295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.237126"
                                 y3="0.023242"
                                 z3="-1.122119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H15Cl3N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.49009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl3N2/c1-2-3-4-5-6-7-8-9(12)15-11(14)16-10(8)13/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,1,2,3,4,5/E:(9,10)(12,13)(15,16)/CRV:8.3,9.3,10.3,11.3,15.2,16.2/rA:31ClClClN2N2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s4s12;s2s5s12;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.603182 0.000000 5.362116 5.362324 0.000000 2.689275 4.552114 2.692949 0.000000 4.552179 2.689350 2.693037 2.407495 0.000000 4.784148 4.797209 8.302024 6.065555 6.069926 0.000000 5.823822 5.794855 9.224612 7.088291 7.077903 1.545045 0.000000 3.775430 3.755229 6.784759 4.625831 4.618649 1.544158 2.573682 0.000000 7.008088 7.020704 10.708486 8.501152 8.505492 2.579105 1.545534 3.957403 0.000000 3.172470 3.172434 6.060612 3.844878 3.844972 2.569549 3.956429 1.557503 5.148600 0.000000 8.180090 8.152381 11.728827 9.615789 9.605461 3.962728 2.581523 5.155201 1.545613 6.498840 0.000000 2.801869 2.801628 4.553434 2.459229 2.459219 3.912182 5.117712 2.544352 6.457800 1.507404 7.699149 0.000000 9.415209 9.421699 13.179349 11.001607 11.003824 5.154621 3.959945 6.496968 2.575533 7.724056 1.543979 9.019711 0.000000 1.816811 4.064055 3.935126 1.345507 2.736619 4.801787 5.911540 3.437592 7.267636 2.590366 8.452055 1.424674 9.790824 0.000000 4.064184 1.816764 3.935164 2.736585 1.345497 4.807258 5.899432 3.428198 7.272691 2.590500 8.440646 1.424635 9.793357 2.358723 0.000000 3.942501 3.942546 1.798240 1.349810 1.349832 6.540527 7.539669 5.043839 8.992752 4.262378 10.082032 2.755207 11.499033 2.284064 2.284051 0.000000 4.480946 5.517749 8.631767 6.200438 6.549787 1.109883 2.180426 2.179891 2.802321 2.801468 4.250019 4.196013 5.267477 4.877147 5.305752 6.860867 0.000000 5.479552 4.525926 8.647239 6.545526 6.224502 1.109988 2.179967 2.180604 2.814972 2.784128 4.251806 4.194861 5.277600 5.293086 4.899051 6.872405 1.777867 0.000000 5.510990 6.292258 9.092467 6.906598 7.187477 2.181219 1.110010 2.796347 2.179500 4.251646 2.813869 5.237975 4.250088 5.790326 6.116191 7.474475 2.541773 3.096245 0.000000 6.358613 5.456319 9.125700 7.233321 6.909207 2.180238 1.109929 2.808753 2.179962 4.247167 2.805385 5.249233 4.246894 6.157710 5.781679 7.502091 3.095820 2.528645 1.776525 0.000000 4.539075 3.211299 6.632478 4.825896 4.343484 2.182485 2.802561 1.107519 4.251292 2.188234 5.274239 2.786409 6.682171 3.827350 3.211783 4.970718 3.096613 2.542713 3.112200 2.581042 0.000000 3.247651 4.495552 6.607393 4.336403 4.791061 2.181638 2.819313 1.107545 4.253043 2.188919 5.289990 2.772286 6.687259 3.213303 3.793663 4.947315 2.525872 3.096442 2.585961 3.160437 1.780993 0.000000 7.496885 6.847960 10.986261 8.853760 8.624852 2.804369 2.181671 4.249385 1.110293 5.258981 2.179368 6.636098 2.802958 7.603051 7.340806 9.243597 3.115751 2.583142 3.096126 2.540318 4.456010 4.789708 0.000000 6.800125 7.536759 10.962406 8.594177 8.854158 2.813873 2.181411 4.246583 1.110200 5.271801 2.179158 6.634285 2.799742 7.315125 7.612911 9.225885 2.579769 3.151915 2.531445 3.096202 4.785794 4.434719 1.776322 0.000000 4.168848 2.726251 6.520199 4.569851 4.075704 2.799285 4.232484 2.182137 5.264244 1.104906 6.665966 2.145396 7.797874 3.427498 2.749891 4.753139 3.142474 2.556236 4.773471 4.413417 2.521696 3.094220 5.139353 5.462256 0.000000 2.715164 4.175327 6.519252 4.071632 4.571955 2.783961 4.234210 2.182229 5.250271 1.104781 6.666475 2.144938 7.786709 2.744514 3.430617 4.752269 2.558178 3.090188 4.442355 4.771231 3.093804 2.535308 5.413813 5.137904 1.785501 0.000000 8.567539 7.909345 11.649140 9.721141 9.478187 4.246637 2.809324 5.273461 2.178399 6.674991 1.109187 7.783280 2.181725 8.623472 8.354411 10.051330 4.780677 4.433817 3.140586 2.576075 5.157076 5.478754 2.531915 3.093229 6.775711 7.015058 0.000000 7.962949 8.509519 11.622814 9.482145 9.683726 4.251330 2.806644 5.268453 2.178724 6.682972 1.109316 7.778947 2.181440 8.367916 8.591229 10.031503 4.449491 4.786466 2.582309 3.121907 5.441038 5.168195 3.093684 2.534472 7.021955 6.802997 1.774688 0.000000 9.294919 9.845908 13.417920 11.106475 11.308500 5.312814 4.280783 6.711332 2.840788 7.843482 2.198218 9.181994 1.106486 9.860128 10.082679 11.714894 5.191209 5.502639 4.468756 4.809775 7.066122 6.836139 3.163726 2.611493 7.970569 7.749253 3.108263 2.549136 0.000000 9.825383 9.333138 13.444327 11.316407 11.135804 5.314042 4.285970 6.719494 2.845086 7.841786 2.198601 9.190263 1.106455 10.083550 9.884675 11.735788 5.485081 5.202702 4.817280 4.474978 6.852003 7.078785 2.619717 3.165119 7.758795 7.942826 2.546768 3.108266 1.785823 0.000000 10.261802 10.247531 13.920365 11.802682 11.797138 6.094643 4.779185 7.351076 3.538771 8.656285 2.203903 9.892852 1.105491 10.633521 10.627597 12.283696 6.258835 6.265291 4.938801 4.934024 7.457707 7.468637 3.819899 3.815384 8.765040 8.760720 2.530832 2.527215 1.786958 1.786926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15Cl3N2</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="-1.160739"
                                 y3="2.804592"
                                 z3="-0.58387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.156348"
                                 y3="-2.79857"
                                 z3="-0.598002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.397683"
                                 y3="-0.004433"
                                 z3="1.121994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.166923"
                                 y3="1.20314"
                                 z3="0.217865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.16488"
                                 y3="-1.204349"
                                 z3="0.212467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.727515"
                                 y3="0.017202"
                                 z3="-0.582202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.807369"
                                 y3="-0.025937"
                                 z3="0.52198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.290795"
                                 y3="-0.010092"
                                 z3="-0.016945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.24802"
                                 y3="0.022425"
                                 z3="-0.035568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.221308"
                                 y3="0.00548"
                                 z3="-1.149098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.330967"
                                 y3="-0.035681"
                                 z3="1.06569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.184572"
                                 y3="0.002906"
                                 z3="-0.605259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.767013"
                                 y3="0.018162"
                                 z3="0.501115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.922083"
                                 y3="1.18097"
                                 z3="-0.292304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.920165"
                                 y3="-1.177746"
                                 z3="-0.297768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.731865"
                                 y3="-0.001587"
                                 z3="0.444716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.864472"
                                 y3="0.93276"
                                 z3="-1.194441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.870133"
                                 y3="-0.84356"
                                 z3="-1.268366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.65635"
                                 y3="0.825105"
                                 z3="1.218431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.679019"
                                 y3="-0.948823"
                                 z3="1.125099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.151332"
                                 y3="-0.916492"
                                 z3="0.604011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.135021"
                                 y3="0.863949"
                                 z3="0.645205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.398651"
                                 y3="-0.822141"
                                 z3="-0.740386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.381623"
                                 y3="0.950652"
                                 z3="-0.629781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.368551"
                                 y3="-0.880371"
                                 z3="-1.792841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.372591"
                                 y3="0.905009"
                                 z3="-1.772398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.199467"
                                 y3="-0.96465"
                                 z3="1.657317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.178604"
                                 y3="0.806221"
                                 z3="1.771783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.932878"
                                 y3="0.949939"
                                 z3="-0.072115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.957778"
                                 y3="-0.832429"
                                 z3="-0.180314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.521426"
                                 y3="-0.020309"
                                 z3="1.308266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H15Cl3N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.49009999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl3N2/c1-2-3-4-5-6-7-8-9(12)15-11(14)16-10(8)13/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,1,2,3,4,5/E:(9,10)(12,13)(15,16)/CRV:8.3,9.3,10.3,11.3,15.2,16.2/rA:31ClClClN2N2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s4s12;s2s5s12;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6529407 0.1266548 0.1126961</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= 9591 NPrTT= 46131 LenC2= 7685 LenP2D= 23671.</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= 214 RedAO= T EigKep= 1.24D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31.</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">-1916.48266640726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.37338294121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.109283466044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.82995440228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.456571461066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.81544434950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014510052776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85095892439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035514574882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85596592383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005006999449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632088520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000354961364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85634123582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020350618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85634369812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002462303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632803509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015663026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632811319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632812524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632840639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632842647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632842779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632842789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.85632842788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1916.85632843</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.910284775926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.226889178325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.048789475811e+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=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   402653184 MDV=   137867750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   137867750 LenY=   137821513</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=  23005 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652656 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=269604948.</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= 23005 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.07D-14 1.04D-09 XBig12= 3.10D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.07D-14 1.04D-09 XBig12= 9.34D+01 2.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.07D-14 1.04D-09 XBig12= 7.45D-01 2.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.07D-14 1.04D-09 XBig12= 1.50D-03 4.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 1.07D-14 1.04D-09 XBig12= 4.69D-07 7.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.07D-14 1.04D-09 XBig12= 4.69D-11 9.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.04D-09 XBig12= 1.34D-14 1.00D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 442 with 96 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 166.38 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">225.775 0.091 165.668 -25.169 0.017 107.695</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">334.218 0.085 341.251 -63.668 0.449 180.433</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">PT1540.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T09:15:44.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.73662 -100.73661 -100.72768 -14.05889 -14.05889 -10.05686 -10.04285 -10.04283 -9.98394 -9.93140 -9.91385 -9.90272 -9.89620 -9.89242 -9.89231 -9.88268 -9.21554 -9.21551 -9.20664 -7.04143 -7.04141 -7.03291 -7.02800 -7.02798 -7.02666 -7.02664 -7.01902 -7.01739 -0.98101 -0.89121 -0.83998 -0.79752 -0.79186 -0.76376 -0.73453 -0.70869 -0.67299 -0.63498 -0.61729 -0.60424 -0.56209 -0.53806 -0.53008 -0.51733 -0.48144 -0.45067 -0.44040 -0.43024 -0.42002 -0.41146 -0.40969 -0.39273 -0.37934 -0.37338 -0.36841 -0.35606 -0.34217 -0.33795 -0.33474 -0.31117 -0.30791 -0.30256 -0.30175 -0.29812 -0.29464 -0.29146 -0.28897 -0.28714 -0.28652 -0.27918 -0.27800 -0.25766 -0.25087</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.11234 -0.10317 -0.07071 -0.02024 -0.01958 0.02607 0.07167 0.07966 0.08821 0.09936 0.10155 0.12059 0.12371 0.13774 0.13851 0.14175 0.14377 0.15680 0.15963 0.16960 0.17559 0.18150 0.18596 0.18718 0.18909 0.19297 0.19637 0.22010 0.22149 0.22809 0.23617 0.23682 0.24220 0.25596 0.27489 0.27552 0.28351 0.29243 0.29552 0.29708 0.29948 0.30941 0.32160 0.32973 0.33930 0.34510 0.35056 0.35801 0.36043 0.37897 0.38252 0.39312 0.41400 0.43500 0.43592 0.45142 0.47280 0.47768 0.48792 0.49227 0.49253 0.50350 0.50401 0.51594 0.53278 0.54854 0.55448 0.56398 0.60179 0.62395 0.64009 0.64905 0.66973 0.68691 0.68768 0.70397 0.70542 0.71451 0.71779 0.74549 0.76692 0.79061 0.80608 0.84220 0.87926 0.89990 0.90088 0.90907 0.94709 0.96769 0.97939 0.98917 0.99506 1.00818 1.04915 1.05413 1.06952 1.08142 1.09342 1.11202 1.12652 1.15430 1.15538 1.16333 1.16846 1.18085 1.21917 1.29146 1.30996 1.37403 1.39300 1.43996 1.51032 5.84649 5.85515 5.86186 5.86937 5.87425 5.88438 5.88531 5.89570 5.89993 8.72999 8.84928 8.86765 22.30689 22.39552 22.49392 22.50789 22.56034 22.60216 22.63332 22.64991 22.65264 22.66913 22.67962 31.47045 31.47469 217.61995 217.75997 217.78501</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.018774 0.018939 0.049325 0.161068 0.160795 -0.365124 -0.377752 -0.390252 -0.353128 -0.512414 -0.356060 0.627079 -0.694939 -0.366200 -0.364509 -0.376049 0.199697 0.199258 0.195006 0.195056 0.223734 0.223757 0.189457 0.189740 0.237762 0.237059 0.196289 0.196070 0.210110 0.210175 0.217278</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.018774 0.018939 0.049325 0.161068 0.160795 0.033830 0.012310 0.057240 0.026068 -0.037594 0.036299 0.627079 -0.057377 -0.366200 -0.364509 -0.376049</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">1.54928296e+00 2.60127455e-04 -4.19458997e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25774756e+02 9.11527931e-02 1.65667867e+02 -2.51687714e+01 1.72019711e-02 1.07694817e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-24.6535 -3.9240 -2.0290 0.0003 0.0019 0.0020 14.7798 19.0352 24.8105</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">-11.7291 17.3162 24.7974 47.3228 62.4729 88.5653 105.8047 111.9455 140.0360 143.5998 187.3372 191.8775 194.9176 219.5541 236.6451 264.5253 300.3549 345.3585 374.3517 383.8530 409.4668 463.1787 477.4358 518.5034 572.3699 642.3287 708.4110 718.5535 722.5204 735.8250 763.7392 771.5199 802.8001 824.8072 889.1589 907.8193 982.3093 992.7122 1022.4242 1035.7618 1072.9185 1073.8651 1080.9529 1091.0693 1116.4844 1187.2812 1190.2954 1220.2597 1222.4680 1246.2330 1262.6553 1266.7079 1281.4614 1283.6634 1294.4132 1297.7449 1302.0873 1329.3699 1333.7104 1349.9025 1353.0998 1389.8864 1440.4904 1457.8867 1460.0215 1462.7077 1467.3542 1475.0087 1478.4448 1482.2329 1488.0308 1525.7370 2951.7790 2953.4640 2960.2320 2967.8042 2972.4128 2980.8782 2986.8012 2998.0180 3008.3698 3015.0034 3032.2114 3045.0948 3068.7990 3071.9608 3075.1855</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">34.96885 34.96885 34.96885 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">280.03008</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99997 4.0E-5 0.00786 -4.0E-5 1.0 -5.3E-4 -0.00786 5.3E-4 0.99997</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03134 0.00608 0.00541</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.65294 0.12665 0.11270</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">630879.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="86">24.91 35.68 68.09 89.88 127.43 152.23 161.06 201.48 206.61 269.54 276.07 280.44 315.89 340.48 380.59 432.14 496.89 538.61 552.28 589.13 666.41 686.92 746.01 823.51 924.17 1019.24 1033.84 1039.54 1058.69 1098.85 1110.04 1155.05 1186.71 1279.30 1306.15 1413.32 1428.29 1471.04 1490.23 1543.69 1545.05 1555.25 1569.80 1606.37 1708.23 1712.57 1755.68 1758.86 1793.05 1816.68 1822.51 1843.73 1846.90 1862.37 1867.16 1873.41 1912.66 1918.91 1942.21 1946.81 1999.73 2072.54 2097.57 2100.64 2104.51 2111.19 2122.21 2127.15 2132.60 2140.94 2195.19 4246.95 4249.37 4259.11 4270.00 4276.63 4288.81 4297.34 4313.47 4328.37 4337.91 4362.67 4381.21 4415.31 4419.86 4424.50</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.240289</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.257455</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.258400</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.191829</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1916.616039</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1916.598873</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1916.597929</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1916.664500</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">161.556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.339</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">140.110</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.787</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.799</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">159.778</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">55.378</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">62.523</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.207</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.926</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.378</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.692</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.344</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.235</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.803</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.755</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.254</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.851</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.210</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.181</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.963</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.828</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.632</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.415</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.724</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.585</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.187</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.525</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.062</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.505</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.024</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.450</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.929</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.332</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.757</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.300</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.717</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.209</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.613</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.091</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.500</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.582115e-88</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-88.234991</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-203.168576</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.195031e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.290103</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">51.324859</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.117781e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.071074</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.281750</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.184188e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.265262</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.031470</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.899014e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.953767</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.011639</scalar>
                     </list>
                  </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">3.9379 0.0007 -1.0662</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0797</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.3789 -124.3464 -116.0147</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0325 2.5450 0.0365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.4656 -1.4331 6.8986 -0.0325 2.5450 0.0365</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.0027 0.0802 -0.5799 26.6399 -0.3635 -4.8739 -5.4954 -0.0526 -3.0638 0.2919</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10487.9426 -1522.9803 -492.9988 -3.3941 34.3840 0.6475 -0.4316 -21.5558 1.0546 -2035.4719 -1779.5089 -333.2063 0.9580 -4.6648 -0.4229</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="141">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="73">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1916.8563284</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.868E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.12E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2402891</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2574554</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15Cl3N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
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                        y3="0.835445"
                        z3="0.35295"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.237126"
                        y3="0.023242"
                        z3="-1.122119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.49009999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15Cl3N2/c1-2-3-4-5-6-7-8-9(12)15-11(14)16-10(8)13/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,7,6,8,10,12,14,15,16,1,2,3,4,5/E:(9,10)(12,13)(15,16)/CRV:8.3,9.3,10.3,11.3,15.2,16.2/rA:31ClClClN2N2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s4s12;s2s5s12;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
