<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074389</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.2578"
                        y3="-1.7539"
                        z3="0.0020"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.0561"
                        y3="-1.8861"
                        z3="0.0013"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2370"
                        y3="3.0501"
                        z3="0.0010"/>
                  <atom elementType="N" id="a4" x3="0.0470" y3="2.4991" z3="0.0026"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3290"
                        y3="0.4616"
                        z3="-0.0017"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2284"
                        y3="0.4044"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0625"
                        y3="1.1765"
                        z3="-0.0025"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3430"
                        y3="-0.9331"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7843"
                        y3="0.0736"
                        z3="1.2072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5300"
                        y3="1.1712"
                        z3="-0.0024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7839"
                        y3="0.0699"
                        z3="-1.2087"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5580"
                        y3="-1.6184"
                        z3="0.0018"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9812"
                        y3="-0.6428"
                        z3="1.2080"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7449"
                        y3="0.4859"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9808"
                        y3="-0.6464"
                        z3="-1.2079"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7590"
                        y3="-0.9088"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5794"
                        y3="-1.0028"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.4379"
                        y3="-1.5322"
                        z3="0.0012"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.3208"
                        y3="0.3532"
                        z3="2.1480"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5542"
                        y3="2.2575"
                        z3="-0.0042"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3200"
                        y3="0.3466"
                        z3="-2.1502"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5545"
                        y3="-2.7054"
                        z3="0.0034"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.4363"
                        y3="-0.9136"
                        z3="2.1573"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6731"
                        y3="1.0516"
                        z3="-0.0020"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.4356"
                        y3="-0.9200"
                        z3="-2.1566"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0407"
                        y3="4.0021"
                        z3="0.0052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 9 Cl 2 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">257.0511999999999</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/C13H9Cl2NO/c14-11-5-1-9(2-6-11)13(16-17)10-3-7-12(15)8-4-10/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,12,14,13,15,5,6,16,17,7,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:26ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;/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-10311.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=000074389.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074389</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">16 17 4 26 7 7 8 10 7 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.7206 1.7207 1.3972 0.972 1.3227 1.4543 1.3948 1.395 1.5042 1.3706 1.3707 1.3949 1.0854 1.3949 1.0854 1.3949 1.0866 1.3949 1.0854 1.395 1.087 1.3949 1.087 1.3948 1.087 1.3948 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">4 3 7 7 8 7 7 9 4 4 5 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">26 7 8 10 10 9 11 11 5 6 6 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">101.5742 113.8965 120.0185 119.9803 120.0012 118.2162 118.1807 123.6031 120.1144 120.2121 119.6725 119.9996 122.9261 117.0743 118.1957 121.9227 119.8815 119.9972 121.8525 118.1503 118.2012 121.9224 119.8764 119.9992 119.24 120.7608 120.0013 119.188 120.8107 120.0057 119.2129 120.7814 119.9991 119.1921 120.8088 120.0071 119.9958 119.9971 120.0042 119.9962 119.9996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">26 3 3 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 18 18 6 6 19 19 5 5 20 20 6 6 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">7 5 6 4 6 4 6 12 18 12 18 14 20 14 20 4 5 4 5 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-179.9954 179.9949 -0.36 179.6402 -0.0068 -0.325 -179.972 -179.9747 0.0303 -0.0095 179.9955 179.9795 -0.0409 0.0142 179.9939 -89.6445 90.0021 90.3783 -89.9751 -179.9791 0.0565 -0.0033 -179.9676 179.9831 -0.0528 0.0073 179.9713 0.0 -179.9932 179.9953 0.002 0.0007 -179.9958 179.9658 -0.0308 -0.0095 179.9858 -179.9899 0.0054 -0.0087 179.9899 -179.9735 0.0251 -179.9806 0.0047 0.0125 179.9979 -179.9811 -0.0024 0.0154 179.9941 179.9854 0.0 -0.0098 -179.9952 179.9852 0.0065 -0.0135 -179.9921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 7141 LenP2D= 23397.</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= 204 RedAO= T EigKep= 6.32D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 21 out of a maximum of 137</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="72">0.00291 0.01412 0.01505 0.01767 0.01924 0.02040 0.02130 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02164 0.02169 0.02187 0.02227 0.02300 0.02363 0.02469 0.02757 0.04445 0.13847 0.15245 0.15443 0.15699 0.15998 0.16008 0.16018 0.16078 0.16212 0.18152 0.20961 0.21959 0.22069 0.22462 0.23248 0.24093 0.24888 0.25004 0.25222 0.26069 0.28345 0.30697 0.33311 0.34230 0.34852 0.35156 0.35160 0.35171 0.35244 0.35404 0.35463 0.35537 0.37070 0.40761 0.41582 0.42275 0.42636 0.43635 0.44443 0.45640 0.46107 0.46538 0.46787 0.47659 0.48432 0.50883 0.51978 0.52933 0.69120</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.61201047D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00215360 0.00000204 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000104 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">3.44464 3.44436 2.76060 1.87466 2.51214 2.82566 2.68657 2.68894 2.82350 2.68700 2.68848 2.66742 2.06832 2.66483 2.06374 2.66215 2.06670 2.66587 2.06896 2.65987 2.06662 2.66159 2.06670 2.66392 2.06684 2.66073 2.06640 1.77643 1.96916 2.10878 2.10447 2.06959 2.13039 2.08407 2.06872 1.98107 2.20710 2.09494 2.11185 2.09437 2.07684 2.11012 2.08953 2.08354 2.11233 2.07639 2.09446 2.11527 2.09006 2.07778 2.07393 2.10620 2.10304 2.07625 2.10548 2.10143 2.07435 2.10768 2.10114 2.07057 2.10806 2.10455 2.07939 2.07946 2.12432 2.08007 2.07786 2.12526 -3.09401 3.10342 -0.02528 2.62440 -0.52917 -0.48821 2.64140 -3.11477 0.00988 -0.00159 3.12306 3.11505 -0.02879 0.00180 3.14114 -0.72950 2.42575 2.40636 -0.72158 -3.13368 0.00919 0.01360 -3.12672 -3.13352 -0.00536 0.00255 3.13070 -0.00007 3.13444 -3.12489 0.00962 -0.01867 3.13119 3.12166 -0.01167 -0.00034 3.13401 -3.13966 -0.00531 -0.01310 3.12922 -3.14135 0.00098 -3.13476 0.00161 0.01390 -3.13292 -3.13302 0.00777 0.00033 3.14111 3.13497 -0.00140 0.00059 -3.13578 -3.13447 0.00793 0.00640 -3.13439</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">-0.00003 -0.00007 0.00005 0.00001 -0.00003 -0.00004 0.00004 -0.00005 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00006 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 -0.00001 -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 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">0.00006 0.00004 0.00008 -0.00002 0.00004 0.00004 0.00002 -0.00001 -0.00007 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00014 -0.00004 0.00003 0.00001 -0.00003 0.00008 -0.00005 -0.00001 -0.00004 0.00006 -0.00002 -0.00006 0.00008 0.00004 -0.00008 0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00007 0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00016 -0.00005 -0.00026 -0.00085 -0.00066 -0.00074 -0.00055 0.00012 0.00005 0.00001 -0.00006 -0.00013 -0.00016 -0.00002 -0.00005 0.00114 0.00092 0.00109 0.00087 -0.00012 0.00000 -0.00006 0.00006 0.00018 0.00008 0.00012 0.00003 0.00001 -0.00004 0.00008 0.00003 -0.00001 0.00002 -0.00013 -0.00010 -0.00001 -0.00007 0.00003 -0.00004 -0.00011 -0.00009 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00003 -0.00007 0.00000 0.00001 0.00003 0.00007 0.00009 0.00010 0.00003 0.00008 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">-0.00015 -0.00030 0.00018 0.00003 -0.00003 -0.00006 0.00012 -0.00018 0.00000 0.00004 0.00004 -0.00010 0.00003 0.00000 -0.00003 0.00008 0.00001 -0.00007 0.00000 0.00009 0.00004 0.00000 0.00003 -0.00005 0.00003 0.00004 0.00003 -0.00006 -0.00006 -0.00010 0.00004 0.00006 0.00015 -0.00011 -0.00004 -0.00030 0.00042 -0.00012 -0.00002 -0.00007 0.00010 0.00001 0.00003 -0.00004 -0.00004 0.00009 -0.00005 0.00000 -0.00006 0.00006 0.00000 0.00011 -0.00011 0.00004 -0.00002 -0.00001 0.00003 -0.00009 0.00006 0.00007 0.00001 -0.00008 -0.00008 0.00010 -0.00002 0.00009 -0.00001 -0.00008 0.00104 0.00017 0.00021 -0.00107 -0.00110 -0.00082 -0.00085 0.00007 0.00032 -0.00018 0.00007 -0.00003 -0.00017 0.00021 0.00007 0.00184 0.00187 0.00217 0.00221 0.00027 0.00008 -0.00006 -0.00026 -0.00032 0.00003 0.00000 0.00036 0.00006 0.00012 -0.00018 -0.00013 0.00002 -0.00009 0.00021 0.00010 -0.00014 -0.00012 0.00001 0.00003 0.00010 -0.00001 -0.00025 -0.00036 -0.00015 0.00002 -0.00021 -0.00004 0.00020 0.00009 0.00031 0.00020 0.00019 0.00002 0.00017 0.00000 -0.00025 -0.00015 -0.00015 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">-0.00009 -0.00026 0.00026 0.00001 0.00001 -0.00002 0.00014 -0.00019 -0.00007 0.00004 0.00007 -0.00012 0.00002 0.00000 -0.00003 0.00011 0.00000 -0.00008 0.00000 0.00012 0.00003 -0.00001 0.00002 -0.00007 0.00001 0.00005 0.00002 -0.00004 0.00008 -0.00015 0.00007 0.00007 0.00012 -0.00003 -0.00009 -0.00032 0.00038 -0.00006 -0.00004 -0.00013 0.00017 0.00005 -0.00005 0.00000 -0.00004 0.00008 -0.00004 0.00002 -0.00012 0.00011 0.00000 0.00015 -0.00015 0.00004 -0.00003 -0.00001 0.00002 -0.00006 0.00004 0.00008 0.00001 -0.00009 -0.00009 0.00010 -0.00001 0.00010 0.00000 -0.00010 0.00088 0.00012 -0.00005 -0.00192 -0.00176 -0.00156 -0.00140 0.00019 0.00037 -0.00016 0.00002 -0.00016 -0.00033 0.00020 0.00002 0.00298 0.00280 0.00326 0.00308 0.00015 0.00008 -0.00013 -0.00020 -0.00015 0.00011 0.00013 0.00039 0.00007 0.00007 -0.00010 -0.00010 0.00001 -0.00007 0.00008 0.00000 -0.00014 -0.00019 0.00003 -0.00001 -0.00001 -0.00009 -0.00026 -0.00035 -0.00016 -0.00001 -0.00016 -0.00002 0.00015 0.00012 0.00023 0.00020 0.00019 0.00005 0.00024 0.00009 -0.00015 -0.00012 -0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">3.44455 3.44411 2.76087 1.87467 2.51215 2.82565 2.68672 2.68875 2.82343 2.68704 2.68855 2.66730 2.06834 2.66483 2.06370 2.66226 2.06669 2.66579 2.06896 2.65998 2.06665 2.66159 2.06672 2.66385 2.06686 2.66079 2.06642 1.77639 1.96923 2.10863 2.10453 2.06966 2.13050 2.08404 2.06863 1.98075 2.20748 2.09488 2.11181 2.09424 2.07702 2.11017 2.08948 2.08354 2.11229 2.07647 2.09443 2.11529 2.08993 2.07789 2.07393 2.10635 2.10288 2.07629 2.10545 2.10142 2.07437 2.10762 2.10118 2.07065 2.10807 2.10446 2.07930 2.07956 2.12431 2.08017 2.07785 2.12516 -3.09313 3.10353 -0.02534 2.62248 -0.53093 -0.48978 2.64000 -3.11458 0.01025 -0.00175 3.12308 3.11490 -0.02912 0.00200 3.14117 -0.72653 2.42854 2.40961 -0.71850 -3.13352 0.00927 0.01347 -3.12692 -3.13366 -0.00525 0.00267 3.13109 0.00000 3.13451 -3.12499 0.00952 -0.01866 3.13112 3.12173 -0.01167 -0.00048 3.13382 -3.13963 -0.00532 -0.01310 3.12913 3.14158 0.00063 -3.13492 0.00159 0.01374 -3.13294 -3.13286 0.00789 0.00056 3.14131 3.13516 -0.00136 0.00083 -3.13569 -3.13462 0.00781 0.00633 -3.13442</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">0.000066 0.000018 0.007661 0.002154</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">-1.913182e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">16 17 4 26 7 7 8 10 7 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8228 1.8227 1.4608 0.992 1.3294 1.4953 1.4217 1.4229 1.4941 1.4219 1.4227 1.4115 1.0945 1.4102 1.0921 1.4087 1.0936 1.4107 1.0948 1.4075 1.0936 1.4085 1.0937 1.4097 1.0937 1.408 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">4 3 7 7 8 7 7 9 4 4 5 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 1 1 12 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">26 7 8 10 10 9 11 11 5 6 6 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">101.782 112.8245 120.824 120.577 118.5787 122.0621 119.4083 118.5288 113.5069 126.4577 120.0313 121.0002 119.9984 118.9944 120.9008 119.7212 119.3779 121.0276 118.9684 120.0039 121.1962 119.7514 119.048 118.8272 120.6763 120.4952 118.9604 120.6351 120.4029 118.8515 120.7609 120.3863 118.6352 120.7827 120.5821 119.1403 119.1444 121.7146 119.179 119.0525 121.7684</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">26 3 3 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 18 18 6 6 19 19 5 5 20 20 6 6 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">7 5 6 4 6 4 6 12 18 12 18 14 20 14 20 4 5 4 5 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-177.2735 177.8127 -1.4486 150.367 -30.3193 -27.9727 151.341 -178.4633 0.5658 -0.0911 178.938 178.4794 -1.6493 0.1031 179.9743 -41.7975 138.985 137.8741 -41.3435 -179.5465 0.5263 0.7792 -179.148 -179.5372 -0.3072 0.1459 179.376 -0.0041 179.5901 -179.0428 0.5514 -1.0697 179.4041 178.8577 -0.6685 -0.0194 179.5656 -179.8892 -0.3043 -0.7505 179.2913 180.0142 0.056 -179.6088 0.092 0.7962 -179.503 -179.5086 0.4451 0.0187 179.9724 179.6204 -0.0804 0.0338 -179.667 -179.5917 0.4545 0.3666</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.2578"
                                 y3="-1.7539"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.0561"
                                 y3="-1.8861"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.2370"
                                 y3="3.0501"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="0.0470" y3="2.4991" z3="0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3290"
                                 y3="0.4616"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2284"
                                 y3="0.4044"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0625"
                                 y3="1.1765"
                                 z3="-0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.3430"
                                 y3="-0.9331"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7843"
                                 y3="0.0736"
                                 z3="1.2072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5300"
                                 y3="1.1712"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7839"
                                 y3="0.0699"
                                 z3="-1.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5580"
                                 y3="-1.6184"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9812"
                                 y3="-0.6428"
                                 z3="1.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7449"
                                 y3="0.4859"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9808"
                                 y3="-0.6464"
                                 z3="-1.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.7590"
                                 y3="-0.9088"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5794"
                                 y3="-1.0028"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.4379"
                                 y3="-1.5322"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.3208"
                                 y3="0.3532"
                                 z3="2.1480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5542"
                                 y3="2.2575"
                                 z3="-0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3200"
                                 y3="0.3466"
                                 z3="-2.1502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.5545"
                                 y3="-2.7054"
                                 z3="0.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.4363"
                                 y3="-0.9136"
                                 z3="2.1573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.6731"
                                 y3="1.0516"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.4356"
                                 y3="-0.9200"
                                 z3="-2.1566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.0407"
                                 y3="4.0021"
                                 z3="0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 Cl 2 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">257.0511999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9Cl2NO/c14-11-5-1-9(2-6-11)13(16-17)10-3-7-12(15)8-4-10/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,12,14,13,15,5,6,16,17,7,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:26ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 10.314747 0.000000 8.078418 6.241121 0.000000 6.726102 6.728418 1.397233 0.000000 4.510424 6.803029 3.644818 2.407270 0.000000 6.835866 4.460682 2.645715 2.452433 2.558040 0.000000 5.964764 5.964864 2.280151 1.322701 1.454340 1.504182 0.000000 3.999922 6.469675 4.745765 3.668735 1.394772 2.898449 2.467813 0.000000 7.374513 3.999912 3.257915 3.269216 3.362234 1.370563 2.467880 3.499939 0.000000 3.999640 8.178998 4.209580 2.815783 1.394967 3.835825 2.467506 2.416000 4.613138 0.000000 7.374116 3.999666 3.262524 3.274211 3.361610 1.370682 2.467524 3.499382 2.415903 4.612782 0.000000 2.703198 7.618805 6.016387 4.822751 2.415958 4.292849 3.746866 1.394942 4.813670 2.789744 4.813290 0.000000 8.400601 2.703170 4.258708 4.527087 4.610954 2.372943 3.746902 4.499004 1.394919 5.926971 2.789607 5.752343 0.000000 2.702884 9.115042 5.603075 4.210398 2.416022 4.973968 3.746598 2.789747 5.674705 1.394855 5.674394 2.415951 6.926511 0.000000 8.400294 2.702941 4.262205 4.530679 4.610527 2.373068 3.746682 4.498630 2.789753 5.926704 1.394868 5.752083 2.415903 6.926274 0.000000 1.720638 8.869110 6.374394 5.039120 2.789785 5.157389 4.244125 2.416122 5.757469 2.415958 5.757146 1.394967 6.852601 1.394773 6.852369 0.000000 8.869062 1.720716 4.681115 5.041238 5.122193 2.739966 4.244148 4.922893 2.416069 6.484678 2.415870 6.168196 1.394898 7.474062 1.394752 7.339002 0.000000 4.824996 5.505387 4.878808 4.050208 2.183874 2.554796 2.734592 1.085416 2.995197 3.418372 2.994491 2.121852 3.733315 3.874143 3.732837 3.379102 4.052032 0.000000 7.233475 4.855435 3.448174 3.328439 3.413854 2.151695 2.686260 3.655428 1.085409 4.485756 3.400317 4.851646 2.152335 5.504361 3.875160 5.657477 3.398852 3.355072 0.000000 4.837440 8.665225 3.873169 2.518823 2.174023 4.212132 2.716088 3.412764 5.005946 1.086571 5.005549 3.875907 6.365675 2.134559 6.365356 3.387776 6.946267 4.340574 4.824308 0.000000 7.232670 4.855136 3.455932 3.337138 3.412694 2.151828 2.685639 3.654410 3.400329 4.485032 1.085444 4.850898 3.875049 5.503709 2.152263 5.656810 3.398654 3.353897 4.298205 4.823513 0.000000 2.865866 7.654573 6.892116 5.777056 3.395845 4.897061 4.612943 2.146809 5.291234 3.876682 5.290859 1.087007 6.029043 3.406093 6.028787 2.163007 6.365814 2.420000 5.382592 4.962906 5.381863 0.000000 8.996599 2.866678 5.019708 5.331288 5.409301 3.357177 4.612467 5.243460 2.146243 6.678879 3.876552 6.408943 1.087023 7.628064 3.406383 7.511486 2.163481 4.476702 2.465808 7.114355 4.961994 6.613586 0.000000 2.865784 10.163042 6.238854 4.847275 3.395748 5.936882 4.612291 3.876675 6.642038 2.146435 6.641740 3.406253 7.932427 1.087002 7.932187 2.163043 8.504371 4.961144 6.406021 2.438019 6.405391 4.313183 8.618988 0.000000 8.996118 2.866339 5.025015 5.336749 5.408681 3.357372 4.612175 5.242926 3.876749 6.678479 2.146283 6.408564 3.406443 7.627705 1.087075 7.511138 2.163373 4.476035 4.962157 7.113862 2.465782 6.613210 4.313905 8.618615 0.000000 8.532447 7.127016 0.972037 1.855292 4.260360 3.602599 3.033336 5.480716 4.175028 4.556748 4.181877 6.673880 5.175651 5.938491 5.181134 6.866883 5.611956 5.728416 4.240816 3.995876 4.252815 7.610258 5.876610 6.430631 5.885235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7327305 0.1665048 0.1424610</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">0.74381 1.22405 0.97432 1.00993 1.08768 0.92299 1.78810 1.79875 1.80217 0.22790 0.22717 0.22760 0.74394 0.87792 0.91358 0.62366 0.84655 0.96032 0.74381 1.22405 0.97431 1.00994 1.08750 0.92230 1.78812 1.79727 1.80366 0.22808 0.22776 0.22685 0.74212 0.85392 0.93961 0.63503 0.84654 0.95072 1.13244 0.85926 0.96266 0.92704 1.03912 1.04345 1.32728 0.32260 0.24106 0.52816 1.16007 0.82990 0.91682 0.79665 0.88909 1.02929 0.88474 0.08155 0.19853 0.29396 1.17429 0.81382 0.75748 0.40145 0.91500 0.93179 0.79632 -0.14269 -0.26224 0.22601 1.17425 0.81379 0.75585 0.38840 0.88264 0.82542 0.94354 -0.05848 0.13805 -0.21103 1.17433 0.81374 0.76445 0.41029 0.93386 0.86754 0.78720 0.03307 0.04588 0.25041 1.17433 0.81392 0.75362 0.55616 0.94882 0.93062 0.75831 0.12841 0.06619 0.22559 1.17433 0.81396 0.75340 0.52478 0.88664 0.81000 0.95018 0.09567 0.18693 0.16959 1.17433 0.81397 0.75286 0.54479 0.91831 0.96574 0.75029 0.03531 0.20746 0.21593 1.17433 0.81396 0.75342 0.52471 0.88669 0.80987 0.95020 0.09552 0.18667 0.16991 1.17434 0.81403 0.75169 0.50741 0.91012 0.95184 0.77392 -0.07741 0.18402 0.23270 1.17435 0.81405 0.75312 0.50344 0.88768 0.81425 0.93153 0.07215 0.17110 0.07423 1.17435 0.81402 0.75155 0.51624 0.95368 0.90947 0.77104 0.14203 -0.05689 0.23099 1.17435 0.81405 0.75311 0.50344 0.88775 0.81432 0.93148 0.07208 0.17145 0.07382 1.17437 0.81395 0.75378 0.61353 0.83924 0.92960 0.83266 -0.03430 0.00671 0.25158 1.17436 0.81399 0.75201 0.61844 0.80849 0.82871 0.96849 0.01637 0.16842 0.03704 0.51724 0.22088 0.51790 0.21957 0.51519 0.20689 0.51790 0.21958 0.51601 0.22848 0.51616 0.22724 0.51621 0.22829 0.51615 0.22728 0.49315 0.13161</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0368 1.4897 0.0034</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4901</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.2179 -102.2072 -106.5686</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5932 -0.0218 0.0296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.2200 8.7907 4.4293 1.5932 -0.0218 0.0296</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.0045 128.9037 -0.0839 1.1977 60.5490 -0.0533 -25.5255 23.2021 0.0894 -0.1129</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7407.4228 -1226.6285 -327.2894 84.3208 -0.2711 -106.7697 0.5647 -0.0684 0.1881 -1456.4021 -1216.3909 -328.3337 0.1002 -0.1799 9.1438</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.386417"
                                 y3="-1.701839"
                                 z3="-0.721755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.234345"
                                 y3="-1.862389"
                                 z3="-0.53692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.071268"
                                 y3="3.068542"
                                 z3="0.999607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.201195"
                                 y3="2.387702"
                                 z3="0.772955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.340935"
                                 y3="0.436182"
                                 z3="0.079186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.246684"
                                 y3="0.412833"
                                 z3="0.169834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.048531"
                                 y3="1.131511"
                                 z3="0.365654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.464116"
                                 y3="-0.970253"
                                 z3="0.24629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.32459"
                                 y3="0.535796"
                                 z3="1.088962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.484641"
                                 y3="1.175384"
                                 z3="-0.333405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.419115"
                                 y3="-0.417515"
                                 z3="-0.972452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.691146"
                                 y3="-1.625989"
                                 z3="0.007868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.533318"
                                 y3="-0.161315"
                                 z3="0.885028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.715398"
                                 y3="0.533997"
                                 z3="-0.57513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.629473"
                                 y3="-1.105676"
                                 z3="-1.199585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.800522"
                                 y3="-0.862313"
                                 z3="-0.401096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.669652"
                                 y3="-0.969375"
                                 z3="-0.260482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.603873"
                                 y3="-1.559143"
                                 z3="0.579667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.218362"
                                 y3="1.17904"
                                 z3="1.965087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.396932"
                                 y3="2.257617"
                                 z3="-0.46434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.605856"
                                 y3="-0.518511"
                                 z3="-1.69847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.781703"
                                 y3="-2.707244"
                                 z3="0.144493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.356092"
                                 y3="-0.071145"
                                 z3="1.59986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.589915"
                                 y3="1.105489"
                                 z3="-0.898942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.758737"
                                 y3="-1.733043"
                                 z3="-2.085826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.771432"
                                 y3="3.981454"
                                 z3="1.246211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 Cl 2 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">257.0511999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9Cl2NO/c14-11-5-1-9(2-6-11)13(16-17)10-3-7-12(15)8-4-10/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,12,14,13,15,5,6,16,17,7,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:26ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 10.623584 0.000000 8.211048 6.633718 0.000000 6.770896 7.023115 1.460848 0.000000 4.645273 6.992662 3.687169 2.364054 0.000000 7.018888 4.645168 2.787845 2.521946 2.589311 0.000000 6.140306 6.138963 2.325497 1.329367 1.495277 1.494130 0.000000 4.105700 6.802846 4.827786 3.626045 1.421674 3.044209 2.536836 0.000000 8.230755 4.106271 2.827297 3.147857 3.803372 1.421899 2.551422 4.163240 0.000000 4.104818 8.297724 4.243283 2.812094 1.422924 3.841551 2.534805 2.445664 5.055779 0.000000 6.930194 4.102845 4.020274 3.679822 3.074510 1.422683 2.518728 3.178658 2.445018 4.264389 0.000000 2.793311 7.947710 6.097371 4.784865 2.465909 4.437289 3.836044 1.411537 5.567736 2.829630 4.394961 0.000000 9.193293 2.794474 4.062856 4.522901 4.976417 2.463706 3.843279 5.102618 1.410169 6.283882 2.825903 6.454350 0.000000 2.795133 9.265098 5.640557 4.195614 2.464908 5.019154 3.832494 2.829447 6.265034 1.408748 5.237028 2.460594 7.426938 0.000000 8.052218 2.792329 4.968757 4.909917 4.447102 2.468458 3.824485 4.343542 2.832813 5.666362 1.410717 5.480661 2.460562 6.582997 0.000000 1.822824 9.091064 6.414666 4.989605 2.822469 5.237008 4.317485 2.426841 6.456933 2.426590 5.269621 1.407540 7.478685 1.409687 6.483953 0.000000 9.097343 1.822679 4.964293 5.226989 5.215069 2.822490 4.316324 5.158720 2.428113 6.517716 2.424122 6.400226 1.408454 7.543082 1.408000 7.472265 0.000000 4.958506 5.951766 4.939425 3.972039 2.185192 2.735181 2.755689 1.094508 3.636488 3.442183 2.793719 2.165208 4.377616 3.923822 3.718318 3.415557 4.395076 0.000000 8.564534 4.960493 2.412093 2.955722 4.095980 2.180404 2.774751 4.597212 1.092082 5.234626 3.437574 5.983490 2.166146 6.486778 3.924804 6.781807 3.416883 4.169178 0.000000 4.967955 8.672722 3.850863 2.523704 2.174437 4.132958 2.733495 3.434281 5.260246 1.093648 4.687933 3.923257 6.545219 2.172900 6.092378 3.421700 6.874480 4.344268 5.326010 0.000000 6.185594 4.957633 4.512557 3.899403 2.803835 2.183718 2.722389 2.875925 3.440260 3.779398 1.094849 3.874057 3.920725 4.587254 2.165335 4.606251 3.414372 2.781415 4.347816 4.271615 0.000000 2.923313 8.089199 6.995449 5.745647 3.458497 5.095432 4.717539 2.182553 6.122381 3.923191 4.912972 1.093608 6.849061 3.448955 5.801067 2.177023 6.693592 2.500091 6.589264 5.016829 4.434255 0.000000 10.147193 2.923305 4.583449 5.243907 5.918272 3.456534 4.729730 6.042794 2.180916 7.217130 3.919514 7.390232 1.093651 8.381272 3.447950 8.435646 2.176899 5.277896 2.503246 7.435549 5.014318 7.746949 0.000000 2.923508 10.269151 6.285464 4.868283 3.458407 5.973938 4.714239 3.923121 7.217111 2.181031 6.199466 3.447986 8.412744 1.093727 7.556401 2.177898 8.540090 5.017477 7.386522 2.515045 5.502059 4.346875 9.362666 0.000000 8.258643 2.923094 5.951695 5.823604 5.118605 3.461083 4.700658 4.883963 3.926244 6.246834 2.182843 5.839198 3.449098 7.023966 1.093491 6.827911 2.178264 4.294443 5.018180 6.718297 2.502006 6.051435 4.347152 7.966721 0.000000 8.607660 7.566218 0.992030 1.926141 4.288705 3.757593 3.093524 5.524211 3.782802 4.579435 4.969193 6.705696 4.992094 5.944231 5.942485 6.861375 5.931316 5.747517 3.234797 3.992008 5.380357 7.653576 5.422030 6.451116 6.907049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6984889 0.1591237 0.1339085</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 194 194 195 195 195 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 7069 LenP2D= 23120.</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= 204 RedAO= T EigKep= 7.35D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26.</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">-1549.52578936758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.57025157110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044462203515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.73007991779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159828346698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.14804476085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.582035156946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.73118683335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.583142072506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80522787108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074041037726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80623762431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001009753231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80649533983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257715523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80651307703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017737192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666476709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151690065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666288607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001881017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666545734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002571266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666545236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666550599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666550810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666550833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666550833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.80666550835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1549.80666551</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.545368700209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.200382317387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.831792428523e+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=223078271.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146306 IEndB=      146306 NGot=  4160749568 MDV=  3941978758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978758 LenY=  3941936701</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=  20910 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">-1.44790605e-02 5.86080555e-01 1.33805856e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039893496 -0.022514172 0.000035521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039710592 -0.023761037 0.000038897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028305097 -0.004621365 0.000003696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040279935 -0.010714669 -0.000252837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014878327 0.013864783 -0.000013879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052384018 0.028200726 -0.000460571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026557427 0.008056220 0.000531208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001634409 -0.015698731 -0.000011983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015000886 -0.008980047 0.020002946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019664012 0.006639868 -0.000058003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014962239 -0.009058180 -0.019890142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001192553 -0.011275087 0.000010625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006297162 -0.003677650 0.016774295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006241142 0.011883202 -0.000003835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006297200 -0.003726109 -0.016900181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025335294 0.011144850 -0.000019359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025985078 0.015688556 0.000080227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007173491 0.001213426 0.000000158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003135632 0.002023479 0.004061241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004701602 0.004208906 -0.000001845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003134694 0.002011801 -0.004036752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002105131 -0.005211377 0.000010142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389836 -0.002572469 0.003530581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005759956 0.001010940 0.000000340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004371208 -0.002571262 -0.003496540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001044588 0.018435397 0.000066047</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052384018</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014726959</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">-1549.83032860555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83035189794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023292396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83035140738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000490559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83035209149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000684104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83035210167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83035210587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83035210605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83035210605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83035210607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1549.83035211</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.544138299626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.143000316910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.803784243658e+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=223078271.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146306 IEndB=      146306 NGot=  4160749568 MDV=  3941978758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978758 LenY=  3941936701</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-100.710320 -100.709125 -18.813758 -14.061369 -9.979048 -9.977234 -9.964069 -9.939975 -9.939340 -9.931353 -9.930927 -9.930227 -9.930142 -9.929480 -9.928865 -9.927869 -9.925593 -9.189330 -9.188137 -7.015056 -7.013860 -7.001453 -7.000970 -7.000252 -6.999788 -0.994134 -0.832035 -0.818674 -0.810047 -0.769828 -0.765065 -0.703473 -0.699941 -0.690489 -0.679144 -0.591104 -0.573216 -0.572638 -0.555531 -0.523299 -0.498692 -0.468466 -0.443215 -0.438198 -0.428507 -0.426157 -0.416963 -0.402205 -0.398283 -0.395544 -0.386110 -0.368410 -0.360189 -0.352457 -0.349461 -0.336702 -0.327833 -0.326128 -0.302499 -0.299278 -0.275562 -0.274523 -0.256897 -0.252460 -0.246650 -0.239974 -0.232759 -0.207902 -0.095260 -0.065252 -0.060609 -0.052854 -0.021148 -0.019751 -0.006652 0.013658 0.063471 0.073087 0.093463 0.093821 0.098200 0.131217 0.135797 0.138060 0.140023 0.151008 0.155494 0.156233 0.169148 0.182200 0.196815 0.199415 0.219127 0.244246 0.252919 0.255554 0.269277 0.279155 0.283421 0.291000 0.295692 0.307638 0.316104 0.323160 0.325932 0.340173 0.345035 0.348094 0.352622 0.361638 0.364077 0.374023 0.377964 0.382901 0.385096 0.390505 0.399294 0.409893 0.411534 0.415735 0.420223 0.437873 0.441666 0.458307 0.465913 0.473755 0.497649 0.498596 0.508518 0.521712 0.526777 0.553037 0.559804 0.588631 0.595651 0.609254 0.613050 0.618382 0.635624 0.644378 0.656711 0.679914 0.682243 0.686341 0.696966 0.710733 0.721041 0.735859 0.744800 0.762811 0.784295 0.804436 0.831174 0.855605 0.871526 0.884529 0.901701 0.946216 0.955619 0.966974 0.973658 0.977198 1.026783 1.046126 1.062374 1.075155 1.100469 1.105812 1.137648 1.172624 1.181151 1.206138 1.224065 1.326781 1.356381 1.406413 1.442750 1.455960 1.593504 5.867861 5.869045 5.899075 5.900131 5.902750 5.904784 8.793234 8.802859 22.238516 22.373292 22.493993 22.538535 22.550759 22.558445 22.591837 22.633174 22.671599 22.680603 22.691592 22.758074 22.759853 31.477094 41.431063 217.694275 217.704710</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">137.016890 137.016892 29.118192 22.047514 15.956560 15.956570 15.953094 15.954286 15.954294 15.954430 15.954507 15.954618 15.954571 15.954603 15.954337 15.954439 15.954395 21.398091 21.398090 20.479105 20.479112 20.497440 20.497650 20.497448 20.497629 2.492545 1.821465 1.893483 2.157504 2.273488 2.296118 1.675209 1.635965 2.007264 2.049252 1.840574 1.503603 1.551927 1.669938 1.467624 1.321987 1.610204 1.726779 1.449893 1.516236 1.518367 1.558486 1.449011 1.244940 1.403303 1.868591 1.350290 1.124014 1.517582 1.784919 1.616516 1.447997 1.547271 1.758460 1.749750 2.379627 2.377320 1.973728 1.233254 1.165072 2.069570 1.709590 1.905678 1.793078 1.415269 1.519591 1.459062 2.648144 2.666779 1.848333 2.555876 1.932637 1.781549 1.330985 1.679142 1.310560 1.253524 1.288066 1.268315 1.293270 1.493932 1.588130 1.519545 1.278565 1.121164 0.960680 0.865506 1.056286 1.505957 2.168159 1.608392 1.515210 1.408966 1.266815 1.436456 1.453482 1.487515 1.616571 1.740503 1.621434 1.765231 1.783988 1.744885 1.534327 1.660825 1.749070 1.440285 1.924807 1.818039 1.641135 1.867225 2.129190 1.947903 2.241134 2.012569 1.908169 1.672207 1.875441 1.916080 2.121424 2.144252 2.327591 2.492169 2.493637 2.372996 2.268036 1.799482 2.440944 2.546904 2.462317 3.070501 2.456946 2.541741 3.150794 3.091882 2.473069 2.984246 2.375219 3.104468 2.369147 2.418122 2.558102 2.538195 2.534000 2.530076 2.845225 2.790264 2.545183 2.940391 2.694777 2.784723 2.535560 2.961346 2.991285 3.035393 2.965023 3.090203 3.125313 3.090569 3.180871 3.446131 3.163281 3.054587 2.971757 2.555484 2.614391 2.844722 2.860800 2.948784 2.856724 3.817541 3.025041 3.011669 4.619369 16.519017 16.519037 16.515412 16.516083 16.578619 16.580939 34.857106 34.861093 57.410511 57.404472 57.412758 57.406071 57.408470 57.407201 57.405650 57.398773 57.389475 57.396793 57.395609 57.381015 57.382445 80.064694 105.852597 561.911288 561.922585</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.544138299626D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3743.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 17:09:10 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.000453 -0.001591 -0.383083 -0.080580 0.388770 0.347552 -0.080785 -0.355989 -0.365472 -0.379000 -0.365275 -0.222663 -0.195903 -0.206483 -0.195838 -0.181125 -0.186323 0.261874 0.262524 0.277915 0.262519 0.255508 0.256593 0.255496 0.256576 0.375234</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="63">-9.97723 -9.96407 -9.93998 -9.93934 -9.93135 -9.93093 -9.93023 -9.93014 -9.92948 -9.92886 -9.92787 -9.92559 -9.18933 -9.18814 -7.01506 -7.01386 -7.00145 -7.00097 -7.00025 -6.99979 -0.99413 -0.83203 -0.81867 -0.81005 -0.76983 -0.76506 -0.70347 -0.69994 -0.69049 -0.67914 -0.59110 -0.57322 -0.57264 -0.55553 -0.52330 -0.49869 -0.46847 -0.44322 -0.43820 -0.42851 -0.42616 -0.41696 -0.40221 -0.39828 -0.39554 -0.38611 -0.36841 -0.36019 -0.35246 -0.34946 -0.33670 -0.32783 -0.32613 -0.30250 -0.29928 -0.27556 -0.27452 -0.25690 -0.25246 -0.24665 -0.23997 -0.23276 -0.20790</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.09526 -0.06525 -0.06061 -0.05285 -0.02115 -0.01975 -0.00665 0.01366 0.06347 0.07309 0.09346 0.09382 0.09820 0.13122 0.13580 0.13806 0.14002 0.15101 0.15549 0.15623 0.16915 0.18220 0.19681 0.19941 0.21913 0.24425 0.25292 0.25555 0.26928 0.27915 0.28342 0.29100 0.29569 0.30764 0.31610 0.32316 0.32593 0.34017 0.34503 0.34809 0.35262 0.36164 0.36408 0.37402 0.37796 0.38290 0.38510 0.39051 0.39929 0.40989 0.41153 0.41574 0.42022 0.43787 0.44167 0.45831 0.46591 0.47375 0.49765 0.49860 0.50852 0.52171 0.52678 0.55304 0.55980 0.58863 0.59565 0.60925 0.61305 0.61838 0.63562 0.64438 0.65671 0.67991 0.68224 0.68634 0.69697 0.71073 0.72104 0.73586 0.74480 0.76281 0.78429 0.80444 0.83117 0.85561 0.87153 0.88453 0.90170 0.94622 0.95562 0.96697 0.97366 0.97720 1.02678 1.04613 1.06237 1.07515 1.10047 1.10581 1.13765 1.17262 1.18115 1.20614 1.22406 1.32678 1.35638 1.40641 1.44275 1.45596 1.59350 5.86786 5.86904 5.89907 5.90013 5.90275 5.90478 8.79323 8.80286 22.23852 22.37329 22.49399 22.53854 22.55076 22.55845 22.59184 22.63317 22.67160 22.68060 22.69159 22.75807 22.75985 31.47709 41.43106 217.69427 217.70471</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-100.71032 -100.70913 -18.81376 -14.06137 -9.97905 -9.97723 -9.96407 -9.93998 -9.93934 -9.93135 -9.93093 -9.93023 -9.93014 -9.92948 -9.92886 -9.92787 -9.92559 -9.18933 -9.18814 -7.01506 -7.01386 -7.00145 -7.00097 -7.00025 -6.99979 -0.99413 -0.83203 -0.81867 -0.81005 -0.76983 -0.76506 -0.70347 -0.69994 -0.69049 -0.67914 -0.59110 -0.57322 -0.57264 -0.55553 -0.52330 -0.49869 -0.46847 -0.44322 -0.43820 -0.42851 -0.42616 -0.41696 -0.40221 -0.39828 -0.39554 -0.38611 -0.36841 -0.36019 -0.35246 -0.34946 -0.33670 -0.32783 -0.32613 -0.30250 -0.29928 -0.27556 -0.27452 -0.25690 -0.25246 -0.24665 -0.23997 -0.23276 -0.20790 -0.09526 -0.06525 -0.06061 -0.05285 -0.02115 -0.01975 -0.00665 0.01366 0.06347 0.07309 0.09346 0.09382 0.09820 0.13122 0.13580 0.13806 0.14002 0.15101 0.15549 0.15623 0.16915 0.18220 0.19681 0.19941 0.21913 0.24425 0.25292 0.25555 0.26928 0.27915 0.28342 0.29100 0.29569 0.30764 0.31610 0.32316 0.32593 0.34017 0.34503 0.34809 0.35262 0.36164 0.36408 0.37402 0.37796 0.38290 0.38510 0.39051 0.39929 0.40989 0.41153 0.41574 0.42022 0.43787 0.44167 0.45831 0.46591 0.47375 0.49765 0.49860 0.50852 0.52171 0.52678 0.55304 0.55980 0.58863 0.59565 0.60925 0.61305 0.61838 0.63562 0.64438 0.65671 0.67991 0.68224 0.68634 0.69697 0.71073 0.72104 0.73586 0.74480 0.76281 0.78429 0.80444 0.83117 0.85561 0.87153 0.88453 0.90170 0.94622 0.95562 0.96697 0.97366 0.97720 1.02678 1.04613 1.06237 1.07515 1.10047 1.10581 1.13765 1.17262 1.18115 1.20614 1.22406 1.32678 1.35638 1.40641 1.44275 1.45596 1.59350 5.86786 5.86904 5.89907 5.90013 5.90275 5.90478 8.79323 8.80286 22.23852 22.37329 22.49399 22.53854 22.55076 22.55845 22.59184 22.63317 22.67160 22.68060 22.69159 22.75807 22.75985 31.47709 41.43106 217.69427 217.70471</array>
                        <matrix cols="204"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74383 1.22402 0.97460 1.01039 1.08825 0.92812 1.78696 1.79880 1.80176 0.22854 0.22758 0.22789 0.72229 0.87341 0.90528 0.66132 0.88246 0.96561 0.74383 1.22402 0.97461 1.01037 1.08856 0.92770 1.78732 1.79754 1.80264 0.22854 0.22803 0.22742 0.72663 0.85360 0.92084 0.66914 0.87677 0.96164 1.13252 0.85924 0.96446 0.93807 1.04083 1.02916 1.30709 0.35391 0.27265 0.52367 1.16025 0.82973 0.92788 0.83370 0.89401 0.96043 0.89373 0.14328 0.16725 0.28205 1.17436 0.81390 0.75188 0.46224 0.89078 0.91389 0.79700 -0.10600 -0.22660 0.18688 1.17433 0.81393 0.75081 0.44311 0.88830 0.83642 0.88378 -0.09244 0.10904 -0.14769 1.17438 0.81383 0.76653 0.40687 0.91926 0.86082 0.79255 0.02220 0.02312 0.23336 1.17439 0.81397 0.75305 0.56607 0.92494 0.91561 0.76905 0.14188 0.07378 0.23543 1.17440 0.81399 0.75675 0.55565 0.88340 0.82590 0.89489 0.04247 0.16986 0.21560 1.17439 0.81400 0.75436 0.56268 0.89534 0.95138 0.76040 0.04697 0.20134 0.21079 1.17440 0.81396 0.75398 0.56416 0.91459 0.80850 0.88314 0.14526 0.16378 0.14841 1.17437 0.81409 0.75291 0.52078 0.89115 0.94553 0.78262 -0.04692 0.17119 0.20714 1.17437 0.81408 0.75220 0.53202 0.92077 0.81995 0.87905 0.14599 0.11246 0.07034 1.17438 0.81407 0.75250 0.53015 0.93346 0.89939 0.78551 0.13689 -0.04695 0.22828 1.17437 0.81409 0.75266 0.52095 0.88459 0.84087 0.89479 -0.02322 0.21013 0.14493 1.17452 0.81397 0.75193 0.65203 0.79018 0.91128 0.82576 -0.01573 -0.01193 0.22405 1.17453 0.81397 0.75240 0.65365 0.78631 0.82221 0.91787 -0.00143 0.14177 0.05089 0.51362 0.22332 0.51257 0.22025 0.51160 0.22055 0.51375 0.22039 0.51128 0.23047 0.51125 0.23072 0.51129 0.23141 0.51118 0.22947 0.48367 0.14110</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.051113 -0.049218 -0.421584 -0.092289 0.341685 0.340422 -0.012911 -0.368177 -0.332913 -0.371664 -0.370198 -0.212875 -0.221235 -0.207684 -0.214144 -0.116057 -0.112166 0.263061 0.267185 0.267856 0.265860 0.258257 0.258030 0.257297 0.259342 0.375233</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">-7.86103648e-02 5.95945207e-01 1.91803587e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1998 1.5147 0.4875</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6038</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.4204 -102.0992 -108.8753</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1824 -4.4306 2.7340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.6221 10.6991 3.9230 1.1824 -4.4306 2.7340</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.0807 123.1390 33.8710 7.7712 69.9038 28.7129 -19.7819 28.1091 25.1894 -17.2059</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7924.0133 -1247.2582 -445.6303 53.3561 46.7626 -75.4521 -137.1578 141.2654 -191.9841 -1544.4975 -1312.1592 -306.6141 -93.7327 38.5281 -0.2564</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1549.8303521</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.01E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.857E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.871183,7.9545168,2.9166662,0.8790776,-3.2940367,2.0326933</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0786104 0.5959452 0.1918036</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.38641664"
                        y3="-1.70183864"
                        z3="-0.72175514">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026957 0.000003959 0.000015013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000057054 0.000034354 -0.000000798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000058712 -0.000003353 0.000007908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000083373 -0.000040293 0.000001557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000026293 0.000103153 -0.000049833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005955 0.000001404 -0.000002873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018863 0.000003084 -0.000003654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000031791 -0.000059605 0.000012859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000935 0.000012099 -0.000013521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000059241 -0.000006720 0.000034951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015250 -0.000014368 -0.000014069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000062743 0.000009264 0.000018898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008875 0.000002736 -0.000012043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008959 -0.000040401 0.000003620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000036746 0.000015751 0.000021013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000050550 0.000023094 -0.000021925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000075963 -0.000038117 0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000025081 0.000004999 -0.000005074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001902 -0.000003634 0.000002398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005284 -0.000000590 -0.000002209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000023623 -0.000005803 0.000015575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014163 -0.000012424 -0.000005017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006581 -0.000001962 0.000005527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001823 0.000008536 -0.000001338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006033 -0.000003547 -0.000008025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000031 0.000008383 -0.000000930</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.23434548"
                        y3="-1.86238903"
                        z3="-0.53691989"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.07126793"
                        y3="3.06854223"
                        z3="0.99960661"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.20119478"
                        y3="2.38770212"
                        z3="0.77295527"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.34093473"
                        y3="0.43618217"
                        z3="0.07918557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.24668378"
                        y3="0.41283349"
                        z3="0.16983416"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.04853115"
                        y3="1.13151105"
                        z3="0.36565449"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46411575"
                        y3="-0.97025253"
                        z3="0.24628987"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32458983"
                        y3="0.53579551"
                        z3="1.08896207"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4846407"
                        y3="1.17538402"
                        z3="-0.33340478"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4191148"
                        y3="-0.41751454"
                        z3="-0.97245167"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69114559"
                        y3="-1.62598929"
                        z3="0.00786794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.53331811"
                        y3="-0.16131498"
                        z3="0.88502819"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.71539778"
                        y3="0.53399747"
                        z3="-0.57512998"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.62947252"
                        y3="-1.1056761"
                        z3="-1.19958452"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.80052247"
                        y3="-0.86231325"
                        z3="-0.4010959"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.66965186"
                        y3="-0.96937531"
                        z3="-0.26048199"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.60387333"
                        y3="-1.55914271"
                        z3="0.57966656"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.21836168"
                        y3="1.17903995"
                        z3="1.96508684"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.39693173"
                        y3="2.25761741"
                        z3="-0.46434038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.60585582"
                        y3="-0.51851053"
                        z3="-1.69847023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.78170277"
                        y3="-2.7072438"
                        z3="0.14449342"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.35609171"
                        y3="-0.07114463"
                        z3="1.59986005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.58991506"
                        y3="1.10548945"
                        z3="-0.89894198"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.75873701"
                        y3="-1.73304342"
                        z3="-2.08582565"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.77143197"
                        y3="3.98145389"
                        z3="1.24621107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">257.0511999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9Cl2NO/c14-11-5-1-9(2-6-11)13(16-17)10-3-7-12(15)8-4-10/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,12,14,13,15,5,6,16,17,7,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:26ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074389</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H9Cl2NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.38642"
                        y3="-1.70184"
                        z3="-0.72176"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.23435"
                        y3="-1.86239"
                        z3="-0.53692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.07127"
                        y3="3.06854"
                        z3="0.99961"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.2012"
                        y3="2.3877"
                        z3="0.77296"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.34094"
                        y3="0.43618"
                        z3="0.07919"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.24668"
                        y3="0.41283"
                        z3="0.16983"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.04853"
                        y3="1.13151"
                        z3="0.36565"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46412"
                        y3="-0.97025"
                        z3="0.24629"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32459"
                        y3="0.5358"
                        z3="1.08896"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48464"
                        y3="1.17538"
                        z3="-0.33341"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.41912"
                        y3="-0.41752"
                        z3="-0.97245"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69115"
                        y3="-1.62599"
                        z3="0.00787"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.53332"
                        y3="-0.16132"
                        z3="0.88503"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7154"
                        y3="0.5340"
                        z3="-0.57513"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.62947"
                        y3="-1.10568"
                        z3="-1.19959"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.80052"
                        y3="-0.86231"
                        z3="-0.4011"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.66965"
                        y3="-0.96938"
                        z3="-0.26048"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.60387"
                        y3="-1.55914"
                        z3="0.57967"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.21836"
                        y3="1.17904"
                        z3="1.96509"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.39693"
                        y3="2.25762"
                        z3="-0.46434"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.60586"
                        y3="-0.51851"
                        z3="-1.69847"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7817"
                        y3="-2.70724"
                        z3="0.14449"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.35609"
                        y3="-0.07115"
                        z3="1.59986"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.58992"
                        y3="1.10549"
                        z3="-0.89894"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.75874"
                        y3="-1.73304"
                        z3="-2.08583"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.77143"
                        y3="3.98145"
                        z3="1.24621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 13 H 9 Cl 2 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">257.0511999999999</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/C13H9Cl2NO/c14-11-5-1-9(2-6-11)13(16-17)10-3-7-12(15)8-4-10/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,12,14,13,15,5,6,16,17,7,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:26ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;/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-13304.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=000074389-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000074389</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000115 0.000045 0.021841 0.006302</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">-1.698390e-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">1245.2474105368</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.386417"
                                 y3="-1.701839"
                                 z3="-0.721755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.234345"
                                 y3="-1.862389"
                                 z3="-0.53692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.071268"
                                 y3="3.068542"
                                 z3="0.999607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.201195"
                                 y3="2.387702"
                                 z3="0.772955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.340935"
                                 y3="0.436182"
                                 z3="0.079186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.246684"
                                 y3="0.412833"
                                 z3="0.169834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.048531"
                                 y3="1.131511"
                                 z3="0.365654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.464116"
                                 y3="-0.970253"
                                 z3="0.24629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.32459"
                                 y3="0.535796"
                                 z3="1.088962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.484641"
                                 y3="1.175384"
                                 z3="-0.333405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.419115"
                                 y3="-0.417515"
                                 z3="-0.972452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.691146"
                                 y3="-1.625989"
                                 z3="0.007868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.533318"
                                 y3="-0.161315"
                                 z3="0.885028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.715398"
                                 y3="0.533997"
                                 z3="-0.57513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.629473"
                                 y3="-1.105676"
                                 z3="-1.199585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.800522"
                                 y3="-0.862313"
                                 z3="-0.401096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.669652"
                                 y3="-0.969375"
                                 z3="-0.260482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.603873"
                                 y3="-1.559143"
                                 z3="0.579667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.218362"
                                 y3="1.17904"
                                 z3="1.965087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.396932"
                                 y3="2.257617"
                                 z3="-0.46434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.605856"
                                 y3="-0.518511"
                                 z3="-1.69847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.781703"
                                 y3="-2.707244"
                                 z3="0.144493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.356092"
                                 y3="-0.071145"
                                 z3="1.59986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.589915"
                                 y3="1.105489"
                                 z3="-0.898942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.758737"
                                 y3="-1.733043"
                                 z3="-2.085826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.771432"
                                 y3="3.981454"
                                 z3="1.246211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 Cl 2 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">257.0511999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9Cl2NO/c14-11-5-1-9(2-6-11)13(16-17)10-3-7-12(15)8-4-10/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,12,14,13,15,5,6,16,17,7,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:26ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 10.623583 0.000000 8.211049 6.633717 0.000000 6.770896 7.023115 1.460848 0.000000 4.645273 6.992662 3.687169 2.364054 0.000000 7.018889 4.645167 2.787846 2.521947 2.589312 0.000000 6.140306 6.138962 2.325497 1.329367 1.495277 1.494130 0.000000 4.105700 6.802845 4.827787 3.626046 1.421674 3.044209 2.536837 0.000000 8.230755 4.106271 2.827296 3.147857 3.803373 1.421899 2.551422 4.163241 0.000000 4.104818 8.297724 4.243284 2.812094 1.422925 3.841552 2.534806 2.445665 5.055779 0.000000 6.930195 4.102844 4.020275 3.679822 3.074511 1.422683 2.518729 3.178659 2.445018 4.264390 0.000000 2.793311 7.947710 6.097370 4.784865 2.465909 4.437289 3.836044 1.411537 5.567736 2.829629 4.394961 0.000000 9.193293 2.794473 4.062855 4.522901 4.976417 2.463705 3.843279 5.102618 1.410169 6.283882 2.825902 6.454350 0.000000 2.795133 9.265097 5.640557 4.195614 2.464908 5.019154 3.832494 2.829447 6.265035 1.408748 5.237028 2.460593 7.426938 0.000000 8.052219 2.792328 4.968757 4.909917 4.447103 2.468458 3.824485 4.343543 2.832813 5.666363 1.410717 5.480662 2.460562 6.582998 0.000000 1.822824 9.091063 6.414665 4.989604 2.822468 5.237007 4.317485 2.426840 6.456933 2.426589 5.269621 1.407540 7.478685 1.409686 6.483953 0.000000 9.097344 1.822678 4.964292 5.226989 5.215069 2.822489 4.316324 5.158720 2.428113 6.517717 2.424122 6.400227 1.408453 7.543083 1.408000 7.472264 0.000000 4.958507 5.951766 4.939425 3.972039 2.185192 2.735181 2.755690 1.094509 3.636488 3.442183 2.793719 2.165209 4.377616 3.923822 3.718319 3.415557 4.395076 0.000000 8.564534 4.960492 2.412093 2.955723 4.095980 2.180405 2.774752 4.597213 1.092082 5.234627 3.437575 5.983491 2.166146 6.486778 3.924804 6.781807 3.416883 4.169178 0.000000 4.967955 8.672722 3.850864 2.523704 2.174437 4.132958 2.733494 3.434281 5.260246 1.093648 4.687934 3.923256 6.545219 2.172900 6.092378 3.421700 6.874480 4.344268 5.326010 0.000000 6.185594 4.957632 4.512558 3.899403 2.803836 2.183717 2.722389 2.875925 3.440260 3.779399 1.094848 3.874057 3.920725 4.587254 2.165335 4.606251 3.414372 2.781415 4.347816 4.271616 0.000000 2.923313 8.089198 6.995449 5.745647 3.458497 5.095432 4.717540 2.182553 6.122382 3.923192 4.912972 1.093608 6.849061 3.448954 5.801068 2.177023 6.693592 2.500091 6.589265 5.016829 4.434255 0.000000 10.147194 2.923305 4.583449 5.243907 5.918272 3.456534 4.729730 6.042795 2.180916 7.217131 3.919515 7.390233 1.093651 8.381273 3.447950 8.435646 2.176899 5.277896 2.503246 7.435549 5.014318 7.746950 0.000000 2.923508 10.269150 6.285464 4.868282 3.458407 5.973939 4.714239 3.923121 7.217111 2.181031 6.199467 3.447985 8.412744 1.093726 7.556401 2.177897 8.540090 5.017477 7.386522 2.515045 5.502059 4.346875 9.362666 0.000000 8.258644 2.923093 5.951694 5.823604 5.118606 3.461082 4.700657 4.883964 3.926244 6.246834 2.182843 5.839199 3.449098 7.023966 1.093491 6.827911 2.178264 4.294443 5.018180 6.718296 2.502005 6.051435 4.347152 7.966721 0.000000 8.607660 7.566218 0.992030 1.926141 4.288706 3.757593 3.093525 5.524212 3.782801 4.579435 4.969194 6.705696 4.992094 5.944231 5.942485 6.861375 5.931316 5.747518 3.234797 3.992008 5.380357 7.653576 5.422030 6.451116 6.907049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9Cl2NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.41372"
                                 y3="-1.534677"
                                 z3="-0.100585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.205341"
                                 y3="-1.780984"
                                 z3="0.087582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.1153"
                                 y3="3.441787"
                                 z3="0.066802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.166247"
                                 y3="2.742771"
                                 z3="0.011222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.33604"
                                 y3="0.688519"
                                 z3="-0.008441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.253082"
                                 y3="0.658165"
                                 z3="-0.000626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.032061"
                                 y3="1.42028"
                                 z3="-0.003952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.4537"
                                 y3="-0.586576"
                                 z3="-0.626054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.368471"
                                 y3="1.05581"
                                 z3="-0.787761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.495125"
                                 y3="1.271307"
                                 z3="0.576018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.376871"
                                 y3="-0.49909"
                                 z3="0.817582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.690316"
                                 y3="-1.266299"
                                 z3="-0.660613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.566889"
                                 y3="0.312737"
                                 z3="-0.773168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.735587"
                                 y3="0.604149"
                                 z3="0.549077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.575961"
                                 y3="-1.241213"
                                 z3="0.857068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.814923"
                                 y3="-0.659678"
                                 z3="-0.070327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.654503"
                                 y3="-0.823946"
                                 z3="0.053886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.580965"
                                 y3="-1.048607"
                                 z3="-1.098084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.299536"
                                 y3="1.94907"
                                 z3="-1.412243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.411756"
                                 y3="2.251819"
                                 z3="1.053209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.533967"
                                 y3="-0.817404"
                                 z3="1.43958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.776292"
                                 y3="-2.244006"
                                 z3="-1.142978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.418822"
                                 y3="0.617054"
                                 z3="-1.387719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.622204"
                                 y3="1.053014"
                                 z3="1.005879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.667509"
                                 y3="-2.123051"
                                 z3="1.497148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.8270"
                                 y3="4.389665"
                                 z3="0.117151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 9 Cl 2 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">257.0511999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9Cl2NO/c14-11-5-1-9(2-6-11)13(16-17)10-3-7-12(15)8-4-10/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,9,11,12,14,13,15,5,6,16,17,7,1,2,4,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:26ClClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s4s5s6;s5;s6;s5;s6;s8;s9;s10;s11;s1s12s14;s2s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6984889 0.1591237 0.1339085</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 7069 LenP2D= 23120.</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= 204 RedAO= T EigKep= 7.35D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26.</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">-1549.59076542028</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.62279501652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032029596245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.76854463523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145749618705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.73596009838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032584536843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.82031774854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084357650156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.82925985833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008942109792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83007436261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000814504281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83012480217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050439560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83013184627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007044095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038672715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254880878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038567265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001054495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038706067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001388015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038726097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038731549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038732034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038732079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038732085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1549.83038732084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1549.83038732</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.544138218543e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.143000109148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.803784092748e+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=223078603.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146638 IEndB=      146638 NGot=  4160749568 MDV=  3941978426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978426 LenY=  3941936369</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=  20910 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 4160749100 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=222939899.</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= 20910 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.14D-14 1.23D-09 XBig12= 5.38D+02 1.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.14D-14 1.23D-09 XBig12= 1.71D+02 2.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.14D-14 1.23D-09 XBig12= 1.31D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.14D-14 1.23D-09 XBig12= 1.38D-03 4.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.14D-14 1.23D-09 XBig12= 3.04D-07 4.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.14D-14 1.23D-09 XBig12= 3.94D-11 8.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.14D-14 1.23D-09 XBig12= 8.33D-15 8.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 398 with 81 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 180.38 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">268.109 3.432 182.752 -14.906 -0.274 90.289</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">455.882 13.178 410.481 -42.791 -2.259 165.634</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">PT1129.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 17:11:53 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.71033 -100.70912 -18.81376 -14.06136 -9.97906 -9.97723 -9.96407 -9.93998 -9.93934 -9.93136 -9.93093 -9.93023 -9.93014 -9.92948 -9.92887 -9.92787 -9.92559 -9.18934 -9.18813 -7.01506 -7.01385 -7.00146 -7.00098 -7.00025 -6.99978 -0.99413 -0.83203 -0.81868 -0.81005 -0.76983 -0.76506 -0.70347 -0.69994 -0.69049 -0.67915 -0.59111 -0.57322 -0.57264 -0.55553 -0.52330 -0.49870 -0.46846 -0.44322 -0.43820 -0.42851 -0.42616 -0.41696 -0.40220 -0.39828 -0.39555 -0.38611 -0.36841 -0.36019 -0.35246 -0.34946 -0.33670 -0.32783 -0.32613 -0.30250 -0.29928 -0.27556 -0.27453 -0.25690 -0.25246 -0.24665 -0.23997 -0.23276 -0.20790</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.09526 -0.06525 -0.06061 -0.05286 -0.02116 -0.01975 -0.00665 0.01366 0.06347 0.07309 0.09346 0.09382 0.09819 0.13122 0.13580 0.13806 0.14003 0.15102 0.15549 0.15623 0.16915 0.18221 0.19683 0.19941 0.21913 0.24424 0.25292 0.25554 0.26923 0.27914 0.28340 0.29100 0.29568 0.30765 0.31611 0.32315 0.32594 0.34014 0.34504 0.34810 0.35261 0.36164 0.36409 0.37403 0.37797 0.38290 0.38512 0.39053 0.39929 0.40989 0.41153 0.41572 0.42022 0.43788 0.44167 0.45831 0.46588 0.47374 0.49764 0.49860 0.50851 0.52173 0.52681 0.55304 0.55981 0.58864 0.59569 0.60927 0.61306 0.61839 0.63563 0.64437 0.65672 0.67991 0.68225 0.68633 0.69697 0.71075 0.72105 0.73588 0.74481 0.76281 0.78429 0.80444 0.83118 0.85558 0.87152 0.88449 0.90168 0.94621 0.95561 0.96696 0.97365 0.97719 1.02681 1.04614 1.06236 1.07515 1.10046 1.10583 1.13767 1.17263 1.18115 1.20615 1.22405 1.32679 1.35640 1.40641 1.44276 1.45597 1.59352 5.86787 5.86907 5.89903 5.90016 5.90274 5.90479 8.79323 8.80287 22.23851 22.37329 22.49399 22.53853 22.55075 22.55844 22.59183 22.63317 22.67160 22.68060 22.69159 22.75807 22.75985 31.47710 41.43106 217.69427 217.70471</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.051126 -0.049231 -0.421611 -0.092310 0.341615 0.340406 -0.012819 -0.368086 -0.332929 -0.371671 -0.370140 -0.212931 -0.221270 -0.207706 -0.214121 -0.115972 -0.112174 0.263061 0.267162 0.267840 0.265857 0.258265 0.258026 0.257285 0.259347 0.375234</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.051126 -0.049231 -0.046376 -0.092310 0.341615 0.340406 -0.012819 -0.105025 -0.065767 -0.103831 -0.104284 0.045333 0.036756 0.049579 0.045225 -0.115972 -0.112174</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.70351840e-02 6.24921688e-01 1.43418320e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68109366e+02 3.43188127e+00 1.82751571e+02 -1.49061332e+01 -2.74091784e-01 9.02891890e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.5450 -0.0011 0.0016 0.0022 3.5493 8.0233 33.9064 41.6732 62.8883</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">33.8789 41.6709 62.8872 68.3023 122.7445 148.2115 186.2003 200.2666 233.3053 266.3805 279.6845 318.3791 341.1867 351.4983 405.6760 413.6106 426.9943 447.4797 470.1597 492.0609 508.3986 586.4026 616.6904 627.0577 650.3943 692.8905 719.7868 731.5723 740.1142 828.5244 831.8749 837.0614 839.7749 878.2469 945.9091 961.4987 965.4795 971.8552 976.4200 1000.2330 1003.2275 1073.3922 1074.6012 1111.8359 1113.3882 1150.7503 1187.9936 1193.3985 1272.8937 1296.2022 1298.3550 1314.6516 1359.5049 1370.0452 1395.3053 1396.8700 1472.9113 1478.5273 1541.7872 1573.7201 1580.8512 1594.6193 1597.9677 3148.2506 3151.5516 3158.9675 3164.8986 3173.8494 3174.2150 3178.9360 3189.3332 3558.2734</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.3717 13.8179 7.7327 4.2089 8.2562 8.1005 7.3743 10.2806 10.3077 8.5887 6.7763 5.6338 5.8811 7.8977 2.8972 2.9872 4.5566 1.6716 3.4638 3.2005 3.4929 5.5407 6.4495 7.1765 4.7822 7.1624 4.0574 3.6157 5.5267 1.2655 1.4135 1.3614 1.6593 7.5883 2.5573 1.3349 1.7777 1.5066 1.3592 4.1345 3.9678 2.9254 2.7166 1.3671 1.3816 2.8763 1.1273 1.1307 1.6139 1.2639 1.3538 2.5313 5.5544 5.6785 3.8796 3.1900 2.2978 2.5902 6.1247 7.4367 7.7938 6.0900 6.3178 1.0891 1.0886 1.0885 1.0898 1.0963 1.0963 1.0975 1.0965 1.0674</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0030 0.0141 0.0180 0.0116 0.0733 0.1048 0.1506 0.2429 0.3306 0.3591 0.3123 0.3365 0.4034 0.5749 0.2809 0.3011 0.4895 0.1972 0.4511 0.4566 0.5319 1.1225 1.4451 1.6626 1.1919 2.0260 1.2385 1.1401 1.7837 0.5118 0.5763 0.5620 0.6894 3.4485 1.3482 0.7271 0.9763 0.8384 0.7635 2.4371 2.3529 1.9859 1.8483 0.9957 1.0091 2.2441 0.9373 0.9488 1.5406 1.2511 1.3446 2.5776 6.0485 6.2799 4.4501 3.6673 2.9371 3.3361 8.5779 10.8514 11.4757 9.1239 9.5051 6.3602 6.3704 6.3999 6.4318 6.5065 6.5083 6.5349 6.5715 7.9626</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0195 0.0563 0.0376 0.1018 0.0117 0.1168 0.6255 2.3872 0.3466 0.6671 3.0232 1.1525 4.5887 3.9485 0.1136 0.1259 29.2220 112.4671 26.6622 30.7834 15.1753 10.3944 6.6394 1.4281 22.3124 6.9687 1.9142 16.8567 7.0954 10.7726 35.9869 33.0182 74.2395 164.2572 34.0672 0.5309 11.9609 11.4538 1.0442 18.2743 44.3283 35.0254 64.8275 8.0129 2.5468 23.3903 3.7899 1.0995 109.3628 0.7263 4.0740 16.5117 4.7714 3.4845 6.3926 11.5828 38.1246 91.0405 2.5542 2.1179 7.4243 53.5767 19.9936 7.9163 2.6070 1.0100 1.6176 4.5683 3.8722 1.2618 1.3973 74.7663</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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</module>
