<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206599</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.39432"
                        y3="-0.63066"
                        z3="-1.06526"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.9863"
                        y3="-0.06307"
                        z3="-2.4931"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.38317"
                        y3="2.03987"
                        z3="-1.15754"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.03173"
                        y3="0.91426"
                        z3="0.11296"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.29938"
                        y3="-0.73125"
                        z3="1.03414"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.8648"
                        y3="-0.22606"
                        z3="0.06225"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8197"
                        y3="-0.29297"
                        z3="1.17726"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.19673"
                        y3="-0.18524"
                        z3="-1.29234"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.73249"
                        y3="-1.46552"
                        z3="0.14836"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7384"
                        y3="0.99682"
                        z3="0.23033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.87135"
                        y3="0.90547"
                        z3="1.24431"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1317"
                        y3="0.06843"
                        z3="0.16289"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.96737"
                        y3="0.35276"
                        z3="-1.08909"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.33926"
                        y3="-0.40303"
                        z3="2.16227"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.21087"
                        y3="-1.22869"
                        z3="1.05562"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.57276"
                        y3="-1.08113"
                        z3="-1.47364"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.9323"
                        y3="-0.12126"
                        z3="-2.1149"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.51485"
                        y3="0.69145"
                        z3="-1.38864"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.27039"
                        y3="-1.53068"
                        z3="1.11319"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.50047"
                        y3="-1.48377"
                        z3="-0.6501"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.13819"
                        y3="-2.39364"
                        z3="0.03851"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.21956"
                        y3="1.02862"
                        z3="1.22588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.16173"
                        y3="1.93473"
                        z3="0.1069"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.55074"
                        y3="1.02618"
                        z3="-0.5229"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.36376"
                        y3="1.89409"
                        z3="1.15032"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.28164"
                        y3="0.87423"
                        z3="2.1889"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C7H13Cl3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.43939999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,11,12,13,1,2,3,6,5,4/E:(1,2,3)(8,9,10)/CRV:6.3,11.4,12.1/rA:26ClClClOO1N4CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4s7;s4s5;s1s2s3s12;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/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-21839.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=000206599.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206599</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 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 13 13 11 12 12 7 8 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7332 1.7626 1.7389 1.4476 1.3885 1.1944 1.5297 1.5109 1.5154 1.5122 1.5297 1.1191 1.123 1.1067 1.1053 1.1148 1.1066 1.108 1.1075 1.1062 1.1079 1.1082 1.1085 1.114 1.5319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 7 7 7 8 8 9 6 6 6 11 11 14 6 6 6 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 4 4 4 7 7 25 4 4 5 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">12 8 9 10 9 10 10 11 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 26 25 26 26 5 13 13 2 3 12 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">117.5427 110.6457 108.2999 110.4286 109.0382 109.465 108.9234 114.9121 109.1894 109.1417 109.044 108.7497 105.3739 111.9803 111.9929 111.6621 107.4661 106.1162 107.2922 112.0876 111.6776 111.8707 106.8845 107.3354 106.6575 111.9971 111.8079 111.675 107.5978 106.9839 106.4627 110.931 101.8553 109.4276 114.8103 110.0823 109.3948 123.0445 106.8406 130.0782 109.5943 110.7431 109.4256 109.3069 107.6732 110.0408</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">12 12 12 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 14 14 14 15 15 15 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">7 25 26 5 13 11 14 15 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 25 26 4 25 26 4 25 26 1 2 3 1 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-79.5831 157.7779 42.0666 6.336 -175.6643 61.5362 -175.6047 -60.9 -179.0073 -56.1482 58.5566 -59.8188 63.0403 177.745 60.0544 -179.1426 -58.7882 -58.9563 61.8467 -177.799 -178.023 -57.22 63.1344 61.18 -178.9121 -59.4436 -178.3571 -58.4492 61.0193 -58.9536 60.9543 -179.5772 -55.806 65.0474 -175.7769 -177.8588 -57.0054 62.1702 63.0036 -176.143 -56.9674 -69.6776 45.1025 169.057 167.3854 -77.8345 46.12 52.9694 167.7495 -68.296 177.937 -63.0124 56.0393 -4.2544 114.7962 -126.1521</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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= 6786 NPrTT= 32187 LenC2= 6053 LenP2D= 19106.</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= 180 RedAO= T EigKep= 4.43D-03 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 10 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">0.00187 0.00228 0.00234 0.00268 0.00361 0.00500 0.00784 0.02417 0.03727 0.04469 0.04703 0.04823 0.05058 0.05240 0.05547 0.05709 0.05758 0.05801 0.05825 0.05860 0.05895 0.05985 0.08975 0.11005 0.11656 0.11856 0.12546 0.14039 0.14632 0.14723 0.15249 0.15936 0.15993 0.16001 0.16001 0.16007 0.16023 0.16130 0.16239 0.19942 0.23044 0.24121 0.25018 0.25159 0.25299 0.26024 0.26660 0.27839 0.29370 0.29624 0.30627 0.31046 0.31239 0.31306 0.31589 0.31731 0.32134 0.32192 0.32655 0.32795 0.32814 0.32849 0.32885 0.32965 0.32976 0.33016 0.33084 0.33358 0.38296 0.44164 0.47505 1.05998</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.90049180D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00194720 0.00000237 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000170 0.00000007 0.00000007</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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">3.44841 3.56265 3.49423 2.80609 2.65178 2.34268 2.92921 2.89830 2.89555 2.88768 2.89405 2.08820 2.08454 2.08023 2.08046 2.07564 2.08017 2.07942 2.07992 2.08080 2.07714 2.07996 2.07845 2.08854 2.92256 2.01014 1.93828 1.87378 1.94286 1.89884 1.90706 1.90199 2.04083 1.85206 1.86406 1.88333 1.92715 1.89067 1.90010 1.89163 1.91105 1.91681 1.91307 1.93079 1.90785 1.90104 1.90429 1.91712 1.91858 1.91478 1.90945 1.91200 1.89479 1.92702 1.91397 1.90629 1.97450 1.82325 1.90841 1.98712 1.86496 1.90459 2.15820 1.92526 2.19972 1.90720 1.92830 1.92759 1.91160 1.87131 1.91692 -1.50642 2.60634 0.56972 0.09168 -3.05466 1.25842 -2.92371 -0.90936 -2.95096 -0.84990 1.16444 -0.87071 1.23035 -3.03849 1.05462 3.13894 -1.03659 -1.00405 1.08027 -3.09526 -3.07873 -0.99441 1.11325 1.14249 -3.04590 -0.95606 -3.04166 -0.94686 1.14298 -0.96381 1.13100 -3.06235 -0.89376 1.22088 -2.98193 -3.04087 -0.92623 1.15414 1.16959 -2.99895 -0.91858 -1.14504 0.93311 3.03707 3.05373 -1.15131 0.95265 0.99037 3.06851 -1.11071 3.07511 -1.13169 0.94404 -0.07136 2.00502 -2.20244</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">-0.00005 0.00005 -0.00008 -0.00009 -0.00003 -0.00028 -0.00002 -0.00008 -0.00006 -0.00002 -0.00008 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00009 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00010 0.00003 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00010 0.00005 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00005 -0.00006 0.00000 0.00002 -0.00005 0.00010 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">-0.00017 -0.00011 -0.00010 0.00007 -0.00006 -0.00002 -0.00011 -0.00017 -0.00008 -0.00010 -0.00009 -0.00004 -0.00004 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00000 -0.00014 0.00004 0.00010 0.00001 -0.00005 0.00005 -0.00006 0.00011 -0.00002 0.00006 -0.00004 -0.00005 -0.00004 0.00002 -0.00009 0.00003 0.00006 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00006 -0.00002 0.00005 -0.00002 0.00002 0.00003 0.00002 0.00008 -0.00008 -0.00008 0.00004 -0.00007 0.00007 0.00000 0.00008 0.00005 -0.00004 0.00000 -0.00009 0.00000 -0.00016 -0.00010 -0.00019 0.00090 0.00071 0.00039 0.00051 0.00050 0.00035 0.00047 0.00045 0.00049 0.00061 0.00060 0.00046 0.00048 0.00045 0.00049 0.00051 0.00049 0.00045 0.00047 0.00045 0.00116 0.00116 0.00117 0.00102 0.00102 0.00103 0.00099 0.00099 0.00100 -0.00003 0.00001 -0.00001 0.00012 0.00015 0.00014 0.00011 0.00014 0.00013 0.00056 0.00055 0.00049 0.00041 0.00040 0.00034 0.00046 0.00045 0.00039 -0.00011 -0.00009 -0.00015 -0.00031 -0.00030 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">-0.00012 0.00054 -0.00011 -0.00031 0.00006 -0.00022 0.00016 0.00009 -0.00008 0.00008 -0.00003 0.00007 0.00009 -0.00004 0.00010 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00004 0.00009 -0.00022 -0.00012 0.00012 0.00020 -0.00017 -0.00019 0.00003 0.00001 -0.00013 0.00000 -0.00004 -0.00005 0.00003 0.00023 -0.00007 -0.00017 -0.00002 0.00012 -0.00019 0.00033 0.00004 -0.00005 -0.00003 0.00001 0.00005 -0.00003 -0.00006 0.00001 0.00015 -0.00010 0.00007 -0.00007 -0.00034 0.00031 -0.00003 0.00004 0.00004 -0.00002 0.00001 -0.00016 0.00015 -0.00037 -0.00001 0.00020 -0.00023 0.00032 0.00011 -0.00259 -0.00265 -0.00278 0.00008 0.00012 -0.00022 -0.00037 -0.00012 -0.00026 -0.00041 -0.00017 -0.00022 -0.00037 -0.00013 -0.00058 -0.00058 -0.00029 -0.00078 -0.00078 -0.00049 -0.00069 -0.00070 -0.00041 0.00046 0.00047 0.00039 0.00061 0.00062 0.00055 0.00055 0.00056 0.00048 -0.00033 -0.00048 -0.00047 -0.00039 -0.00054 -0.00053 -0.00018 -0.00033 -0.00032 0.00066 0.00084 0.00087 0.00078 0.00097 0.00100 0.00053 0.00071 0.00074 -0.00067 -0.00082 -0.00085 -0.00063 -0.00078 -0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">-0.00029 0.00043 -0.00021 -0.00024 0.00001 -0.00024 0.00005 -0.00008 -0.00016 -0.00002 -0.00012 0.00003 0.00005 -0.00001 0.00008 0.00002 0.00002 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 0.00007 -0.00018 -0.00013 -0.00002 0.00024 -0.00008 -0.00018 -0.00002 0.00006 -0.00019 0.00011 -0.00006 0.00001 -0.00001 0.00018 -0.00011 -0.00016 -0.00011 0.00014 -0.00013 0.00035 0.00004 -0.00003 -0.00007 0.00001 0.00007 -0.00001 -0.00003 -0.00005 0.00013 -0.00005 0.00005 -0.00004 -0.00031 0.00033 0.00005 -0.00004 -0.00004 0.00002 -0.00006 -0.00009 0.00015 -0.00030 0.00004 0.00016 -0.00023 0.00023 0.00010 -0.00276 -0.00275 -0.00296 0.00099 0.00083 0.00018 0.00015 0.00038 0.00009 0.00006 0.00029 0.00027 0.00024 0.00047 -0.00013 -0.00011 0.00016 -0.00029 -0.00027 -0.00001 -0.00025 -0.00023 0.00004 0.00162 0.00163 0.00156 0.00163 0.00165 0.00157 0.00154 0.00155 0.00148 -0.00036 -0.00047 -0.00048 -0.00027 -0.00039 -0.00039 -0.00007 -0.00019 -0.00020 0.00121 0.00139 0.00136 0.00119 0.00137 0.00134 0.00098 0.00116 0.00113 -0.00078 -0.00091 -0.00101 -0.00094 -0.00107 -0.00117</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">3.44812 3.56308 3.49402 2.80585 2.65178 2.34244 2.92926 2.89822 2.89539 2.88766 2.89393 2.08823 2.08458 2.08021 2.08054 2.07566 2.08019 2.07945 2.07994 2.08083 2.07714 2.07996 2.07846 2.08861 2.92238 2.01002 1.93827 1.87402 1.94278 1.89866 1.90704 1.90205 2.04064 1.85217 1.86400 1.88334 1.92714 1.89084 1.89999 1.89147 1.91094 1.91696 1.91294 1.93115 1.90789 1.90101 1.90422 1.91713 1.91864 1.91477 1.90941 1.91195 1.89493 1.92697 1.91402 1.90625 1.97419 1.82358 1.90846 1.98708 1.86492 1.90461 2.15814 1.92517 2.19987 1.90690 1.92834 1.92775 1.91136 1.87154 1.91702 -1.50918 2.60359 0.56676 0.09267 -3.05383 1.25860 -2.92356 -0.90899 -2.95087 -0.84984 1.16473 -0.87044 1.23059 -3.03802 1.05450 3.13884 -1.03643 -1.00434 1.08000 -3.09527 -3.07897 -0.99463 1.11329 1.14411 -3.04427 -0.95450 -3.04003 -0.94522 1.14455 -0.96227 1.13255 -3.06087 -0.89412 1.22041 -2.98241 -3.04115 -0.92662 1.15374 1.16952 -2.99914 -0.91878 -1.14382 0.93450 3.03843 3.05492 -1.14994 0.95399 0.99135 3.06967 -1.10958 3.07433 -1.13261 0.94303 -0.07231 2.00394 -2.20360</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">0.000283 0.000039 0.009045 0.001948</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">-3.554140e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 13 13 11 12 12 7 8 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8248 1.8853 1.8491 1.4849 1.4033 1.2397 1.5501 1.5337 1.5323 1.5281 1.5315 1.105 1.1031 1.1008 1.1009 1.0984 1.1008 1.1004 1.1006 1.1011 1.0992 1.1007 1.0999 1.1052 1.5466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">11 7 7 7 8 8 9 6 6 6 11 11 14 6 6 6 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 4 4 4 7 7 25 4 4 5 1 1 1 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">12 8 9 10 9 10 10 11 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 25 26 25 26 26 5 13 13 2 3 12 3 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">115.1726 111.0554 107.3598 111.3175 108.7955 109.2667 108.9759 116.9312 106.1151 106.8027 107.9071 110.4177 108.3273 108.8675 108.3825 109.4952 109.8253 109.6107 110.6264 109.3117 108.9217 109.108 109.8429 109.9264 109.7087 109.4032 109.5497 108.5637 110.4103 109.6623 109.2224 113.1307 104.4646 109.3441 113.8535 106.8543 109.1248 123.6555 110.3094 126.0344 109.2743 110.4832 110.4427 109.5265 107.2183 109.8312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">12 12 12 11 11 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 14 14 14 15 15 15 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">11 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">7 25 26 5 13 11 14 15 11 14 15 11 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 4 25 26 4 25 26 4 25 26 1 2 3 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-86.3116 149.3321 32.6426 5.2528 -175.019 72.1022 -167.5162 -52.1027 -169.0774 -48.6958 66.7177 -49.8878 70.4939 -174.0926 60.4254 179.8481 -59.3923 -57.5277 61.895 -177.3453 -176.3981 -56.9754 63.7843 65.4597 -174.517 -54.7781 -174.2745 -54.2512 65.4877 -55.222 64.8013 -175.4598 -51.2086 69.9514 -170.8521 -174.2292 -53.0692 66.1272 67.0126 -171.8274 -52.631 -65.6059 53.4633 174.0113 174.9658 -65.9651 54.5829 56.7438 175.8129 -63.6391 176.1909 -64.8412 54.0893 -4.0889 114.8791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.394321"
                                 y3="-0.630662"
                                 z3="-1.065256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.9863"
                                 y3="-0.06307"
                                 z3="-2.493097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.383173"
                                 y3="2.039869"
                                 z3="-1.157539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.031731"
                                 y3="0.914262"
                                 z3="0.112957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.299375"
                                 y3="-0.731254"
                                 z3="1.034138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.864797"
                                 y3="-0.226059"
                                 z3="0.062251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.819698"
                                 y3="-0.292974"
                                 z3="1.177261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.196731"
                                 y3="-0.185241"
                                 z3="-1.292341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.732494"
                                 y3="-1.465524"
                                 z3="0.148356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.738403"
                                 y3="0.996817"
                                 z3="0.230333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.871346"
                                 y3="0.905469"
                                 z3="1.244313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.131702"
                                 y3="0.06843"
                                 z3="0.162888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.967373"
                                 y3="0.352761"
                                 z3="-1.089089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.339262"
                                 y3="-0.40303"
                                 z3="2.162269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.21087"
                                 y3="-1.228689"
                                 z3="1.055621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.572758"
                                 y3="-1.081135"
                                 z3="-1.473643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.932303"
                                 y3="-0.121264"
                                 z3="-2.114897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.51485"
                                 y3="0.691446"
                                 z3="-1.388636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.270388"
                                 y3="-1.530683"
                                 z3="1.113188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.500465"
                                 y3="-1.483773"
                                 z3="-0.6501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.138193"
                                 y3="-2.393643"
                                 z3="0.038513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.21956"
                                 y3="1.028621"
                                 z3="1.225881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.161725"
                                 y3="1.934729"
                                 z3="0.106901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.550738"
                                 y3="1.02618"
                                 z3="-0.522895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.363757"
                                 y3="1.894092"
                                 z3="1.150321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.281637"
                                 y3="0.874226"
                                 z3="2.188901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C7H13Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.43939999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,11,12,13,1,2,3,6,5,4/E:(1,2,3)(8,9,10)/CRV:6.3,11.4,12.1/rA:26ClClClOO1N4CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4s7;s4s5;s1s2s3s12;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.856476 0.000000 2.857039 2.856103 0.000000 3.883553 2.942431 2.900074 0.000000 2.967553 3.603592 3.695563 2.272272 0.000000 6.372718 4.624642 5.844956 3.113323 4.305823 0.000000 5.685852 4.625798 5.343929 2.453151 3.152965 1.529692 0.000000 5.613362 3.404178 5.093604 2.854788 4.234784 1.510926 2.500539 0.000000 7.277454 5.586696 7.168997 4.453541 5.161731 1.515449 2.468260 2.464407 0.000000 7.429871 5.555470 6.363005 3.772864 5.386236 1.512238 2.498332 2.468309 2.463712 0.000000 5.088194 4.284524 4.200911 1.447616 2.726732 2.579045 1.529749 3.062827 3.874132 3.042452 0.000000 2.667679 2.663211 2.682588 1.388474 1.194439 4.008598 3.141708 3.641498 5.100356 4.958263 2.425349 0.000000 1.733167 1.762571 1.738939 2.346680 2.475763 5.001048 4.460406 4.203632 6.109494 5.891652 3.715989 1.531874 0.000000 6.583518 5.731262 6.268195 3.399492 3.823623 2.171999 1.119062 3.464401 2.669426 2.765781 2.170159 4.033285 5.448821 0.000000 5.105246 4.333546 5.338417 2.650455 2.559147 2.174287 1.122956 2.752023 2.690317 3.467333 2.169219 2.822611 4.147529 1.783158 0.000000 5.004156 2.936753 5.048760 3.012191 3.828907 2.181626 2.776593 1.106724 2.728204 3.451295 3.438875 3.363605 3.838811 3.777196 2.559279 0.000000 6.433304 3.937242 5.817329 3.849824 5.309954 2.180714 3.479322 1.105331 2.751301 2.720295 4.072593 4.662663 5.028301 4.327267 3.773845 1.783514 0.000000 5.094360 2.836350 4.131130 2.167104 3.976653 2.183860 2.765112 1.114816 3.454390 2.767400 2.718883 3.130433 3.511455 3.806108 3.123094 1.775563 1.788051 0.000000 8.018941 6.541555 7.885107 5.048410 5.627397 2.186824 2.746254 3.449179 1.106561 2.729597 4.183959 5.713389 6.878012 2.470105 3.074925 3.764438 3.767953 4.334740 0.000000 7.951591 5.959834 7.749711 5.183978 6.086139 2.182819 3.455975 2.721369 1.107991 2.740297 4.740019 5.898440 6.737841 3.707860 3.714295 3.067867 2.541888 3.767082 1.778854 0.000000 6.855665 5.371412 7.181368 4.582161 4.842191 2.184887 2.729100 2.744916 1.107549 3.448516 4.180513 4.930444 5.906016 3.018472 2.471073 2.541629 3.137399 3.766931 1.783674 1.777030 0.000000 8.122420 6.490267 7.092207 4.396038 5.795910 2.182576 2.740130 3.450614 2.760263 1.106182 3.350529 5.539668 6.640332 2.542040 3.765190 4.329441 3.760328 3.776883 2.562288 3.148069 3.780356 0.000000 7.137011 5.287466 5.688212 3.352544 5.279076 2.181551 2.812360 2.717235 3.448074 1.107913 2.756614 4.681850 5.499151 3.219643 3.835768 3.757442 3.035808 2.548447 3.775027 3.748524 4.328976 1.786662 0.000000 8.134079 5.977203 7.036296 4.627727 6.303709 2.180114 3.476964 2.756980 2.707155 1.108198 4.083567 5.803250 6.577221 3.760768 4.327917 3.770022 2.543704 3.174613 3.048428 2.513677 3.742413 1.779860 1.775236 0.000000 5.824300 4.756863 4.403062 1.995890 3.741418 2.816391 2.234248 3.314222 4.231060 2.700079 1.108458 3.245825 4.299661 2.693031 3.127955 3.972511 4.145316 2.813448 4.492100 4.948780 4.771730 2.985023 2.079198 3.702671 0.000000 5.134870 4.940374 4.433802 2.099844 2.531925 3.522213 2.179771 4.112068 4.641839 3.974953 1.113993 2.598377 4.009388 2.421965 2.563211 4.347949 5.151670 3.788535 4.780259 5.605229 4.843867 4.056906 3.708679 5.059857 1.813769 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0155723 0.2962007 0.2915646</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="180">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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="180">0.74387 1.22396 0.97503 1.01018 1.10023 0.89594 1.78778 1.79628 1.80372 0.22815 0.22711 0.22625 0.73806 0.84970 0.94680 0.54949 0.71987 0.90042 0.74386 1.22397 0.97477 1.01060 1.09413 0.89958 1.79671 1.80231 1.78900 0.22715 0.22671 0.22830 0.85310 0.92539 0.75039 0.76031 0.87687 0.62109 0.74387 1.22396 0.97486 1.01064 1.09819 0.89829 1.80260 1.78205 1.80317 0.22651 0.22881 0.22646 0.93132 0.66305 0.93792 0.86328 0.41811 0.90376 1.13232 0.85934 0.94548 0.88417 1.06617 1.22414 1.15889 0.23557 0.38554 0.34284 1.13249 0.85913 0.98195 0.83448 1.23150 1.06821 1.10179 0.37770 0.27686 0.25391 1.15942 0.83089 0.83244 0.75182 1.00093 1.00000 1.00660 0.16738 0.15576 0.16546 1.17435 0.81412 0.73345 0.64041 0.84526 0.94458 0.82974 0.11085 0.12959 0.12565 1.17426 0.81424 0.73293 0.72159 0.93689 0.99460 0.74876 0.17647 0.22993 0.06135 1.17427 0.81424 0.73442 0.70822 0.89337 0.79720 0.98522 0.15744 0.09042 0.21588 1.17426 0.81427 0.73324 0.71217 0.89210 0.80611 0.98233 0.15280 0.09019 0.22421 1.17436 0.81416 0.74395 0.64806 0.83807 0.93797 0.82944 0.11268 0.13767 0.13588 1.17453 0.81400 0.80494 0.12220 0.80714 0.79891 0.87486 0.03525 0.09853 -0.00540 1.17435 0.81373 0.68738 1.09997 0.86323 0.85215 0.87384 0.21276 0.20465 0.21843 0.50056 0.21640 0.49745 0.19145 0.50280 0.22689 0.50451 0.22393 0.49431 0.18849 0.50355 0.22101 0.50216 0.22001 0.50259 0.21740 0.50390 0.21855 0.50471 0.22014 0.50189 0.21729 0.50959 0.22250 0.49925 0.21246</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-13.6189 0.1112 1.0449</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.6594</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.1340 -89.2606 -89.5978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3195 -3.6268 3.3747</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.5301 -13.5965 -13.9337 4.3195 -3.6268 3.3747</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-191.5016 -52.4578 149.6548 -31.4621 -27.2306 47.6405 -33.1221 -15.7647 49.3370 1.4772</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2726.2265 -636.0444 -1003.9204 -124.1093 351.4474 -120.1140 51.1728 377.3289 62.4641 -592.7394 -697.6870 -286.3191 22.5995 111.4470 -42.0929</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.669115"
                                 y3="-0.364404"
                                 z3="-1.004684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.156863"
                                 y3="0.082534"
                                 z3="-2.630803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.414605"
                                 y3="2.380173"
                                 z3="-1.067933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.030739"
                                 y3="0.957007"
                                 z3="0.133914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.453936"
                                 y3="-0.677177"
                                 z3="0.993054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.912952"
                                 y3="-0.257869"
                                 z3="0.038415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.834472"
                                 y3="-0.399576"
                                 z3="1.142734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.292639"
                                 y3="-0.39112"
                                 z3="-1.357913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.924674"
                                 y3="-1.390946"
                                 z3="0.239346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.640539"
                                 y3="1.081957"
                                 z3="0.141156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.855568"
                                 y3="0.766262"
                                 z3="1.30995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.201262"
                                 y3="0.183051"
                                 z3="0.136896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.09625"
                                 y3="0.558721"
                                 z3="-1.067139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.383591"
                                 y3="-0.521257"
                                 z3="2.093916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.287344"
                                 y3="-1.334837"
                                 z3="0.935986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.826203"
                                 y3="-1.384242"
                                 z3="-1.446931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.094221"
                                 y3="-0.286732"
                                 z3="-2.105322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.530677"
                                 y3="0.387779"
                                 z3="-1.496371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.44932"
                                 y3="-1.245129"
                                 z3="1.196006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.648079"
                                 y3="-1.374566"
                                 z3="-0.589663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.390846"
                                 y3="-2.353438"
                                 z3="0.247187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.997798"
                                 y3="1.226054"
                                 z3="1.172684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.957565"
                                 y3="1.894279"
                                 z3="-0.144963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.497664"
                                 y3="1.069084"
                                 z3="-0.549231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.344858"
                                 y3="1.741819"
                                 z3="1.446314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.239758"
                                 y3="0.542474"
                                 z3="2.199994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C7H13Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.43939999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,11,12,13,1,2,3,6,5,4/E:(1,2,3)(8,9,10)/CRV:6.3,11.4,12.1/rA:26ClClClOO1N4CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4s7;s4s5;s1s2s3s12;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.025793 0.000000 3.018360 3.050184 0.000000 4.034887 3.110710 3.025336 0.000000 2.999301 3.714532 3.810242 2.331130 0.000000 6.665059 4.878933 6.046994 3.185963 4.489639 0.000000 5.907801 4.839431 5.537934 2.517350 3.303497 1.550071 0.000000 5.972269 3.707244 5.470129 3.072635 4.432347 1.533713 2.542287 0.000000 7.763184 6.019212 7.491113 4.601009 5.477862 1.532259 2.483519 2.492875 0.000000 7.538963 5.630068 6.309678 3.673411 5.456552 1.528095 2.541649 2.496798 2.491109 0.000000 5.206601 4.477375 4.353512 1.484919 2.741851 2.626494 1.531467 3.243794 3.901172 3.036743 0.000000 2.773663 2.769879 2.784090 1.403261 1.239695 4.138945 3.250669 3.843368 5.363132 4.924540 2.438594 0.000000 1.824819 1.885271 1.849064 2.422291 2.486846 5.194340 4.610038 4.499900 6.462169 5.885958 3.795636 1.546554 0.000000 6.801557 5.934841 6.437257 3.443234 3.995350 2.138850 1.105027 3.455478 2.563342 2.821965 2.146430 4.144533 5.588166 0.000000 5.410585 4.550282 5.614394 2.762827 2.819643 2.146647 1.103090 2.676414 2.728363 3.465570 2.177360 3.022531 4.364262 1.790104 0.000000 5.606618 3.528691 5.683213 3.380644 4.148828 2.157775 2.770560 1.100808 2.692054 3.449055 3.628663 3.759051 4.393743 3.686872 2.443584 0.000000 6.852748 4.299326 6.207715 4.040599 5.517074 2.151581 3.485623 1.100931 2.721472 2.686715 4.217161 4.868205 5.360373 4.265395 3.689564 1.801632 0.000000 5.276871 2.933084 4.440545 2.328061 4.029799 2.164050 2.770757 1.098381 3.450767 2.759510 2.911092 3.189509 3.656236 3.800522 2.990481 1.797175 1.808440 0.000000 8.457405 6.916389 8.085895 5.103761 5.933986 2.162204 2.748677 3.450088 1.100779 2.679956 4.119919 5.923723 7.156828 2.365897 3.173918 3.726287 3.695076 4.293455 0.000000 8.388587 6.323507 8.013009 5.277418 6.342392 2.156887 3.445024 2.665609 1.100382 2.753859 4.751296 6.096627 7.032180 3.613535 3.691033 2.949235 2.427978 3.694073 1.801353 0.000000 7.440866 5.907490 7.605253 4.762260 5.180548 2.159485 2.653654 2.762805 1.100647 3.446088 4.158080 5.247228 6.349515 2.789598 2.436537 2.501497 3.145402 3.743594 1.802491 1.799762 0.000000 8.127241 6.507279 6.889940 4.168998 5.777193 2.159973 2.706206 3.453511 2.779416 1.101111 3.178657 5.402864 6.526834 2.550966 3.736409 4.288573 3.721598 3.730046 2.512202 3.208108 3.746691 0.000000 7.053627 5.137152 5.472493 3.144235 5.231521 2.160407 2.860293 2.671409 3.446113 1.099175 2.794206 4.505951 5.308029 3.343178 3.792794 3.704565 2.935727 2.476258 3.725509 3.706878 4.287728 1.806877 0.000000 8.304132 6.105726 7.054606 4.581013 6.391370 2.148824 3.480273 2.765555 2.646114 1.100665 4.100381 5.808062 6.633883 3.739614 4.276782 3.736493 2.495858 3.188144 2.898926 2.448608 3.684153 1.799860 1.793400 0.000000 5.965190 5.063074 4.567548 2.056840 3.726960 2.905142 2.217533 3.648480 4.233962 2.721949 1.099869 3.259917 4.422487 2.572910 3.119223 4.286586 4.448529 3.244587 4.315344 4.976779 4.732346 2.716427 2.270734 3.791432 0.000000 5.135336 5.049622 4.593705 2.124545 2.410985 3.529721 2.132690 4.212436 4.600092 4.011878 1.105206 2.542065 4.016385 2.395578 2.493882 4.419174 5.231757 3.918356 4.682299 5.557924 4.704159 3.955441 3.835710 5.095617 1.796582 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9494699 0.2742158 0.2697394</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= 175 175 175 175 175 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="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= 6786 NPrTT= 32187 LenC2= 6000 LenP2D= 18869.</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= 180 RedAO= T EigKep= 4.88D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 175 175 175 175 175 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">-1858.49811444608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.33859861558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.159515830503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.65875717820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320158562626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.59787722256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060879955642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.74599405823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148116835671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75554211134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009548053111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75622605666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000683945317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75631436378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088307122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75631897442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004610642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75658527155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266297124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75658559765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75658551349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75658574966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75658578856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75658578926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75658578930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.75658578928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1858.75658579</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.853496925655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.896343286219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.925013988769e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 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">-5.35810603e+00 4.37528422e-02 4.11088572e-01</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 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044884654 -0.032069935 0.003265094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030858987 -0.015474393 -0.044502510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013875799 0.055689413 0.001349824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003162709 0.012364754 -0.011205794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017300541 -0.048776931 0.050210631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005813588 -0.002579518 0.000357180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010139009 -0.011749811 0.019761474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014052696 0.007214606 -0.024075019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014082789 -0.019645926 0.000616757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013607810 0.020289806 0.000774503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003782618 0.008236030 0.008675807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017255443 0.040541952 -0.039524100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008439154 -0.010276897 0.025711323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038701 0.002874947 -0.009919866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008042832 0.008925354 -0.002776941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004074982 0.000522013 0.006441549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004763176 -0.001386813 0.006674034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008439227 -0.006936579 0.005323302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004367965 0.005506721 -0.000458715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004993556 0.005912049 0.000454796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003685317 0.006600169 0.000208196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004294659 -0.005295350 -0.000674796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000950824 -0.007039063 -0.000923989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005292113 -0.005874626 0.000210830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614531 -0.005535073 0.007132556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006186005 -0.002036898 -0.003106125</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055689413</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017242038</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78472553717</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78479099954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065462363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78478683391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004165630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78479204247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005208560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78487943368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087391213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78487954198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78487934884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000193146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78487998704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000638205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78488005242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78488005354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78488005374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78488005374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78488005378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1858.78488005</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.852658548175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.813018355253e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.884102985495e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-100.841551 -100.837934 -100.836135 -18.972387 -18.928542 -14.305220 -10.202390 -10.199054 -10.134073 -10.132689 -10.117065 -10.116935 -10.106370 -9.319946 -9.316319 -9.314582 -7.146607 -7.143462 -7.141935 -7.131841 -7.131397 -7.127972 -7.127401 -7.125995 -7.125537 -1.178447 -1.106433 -1.098113 -0.977397 -0.893663 -0.880159 -0.878226 -0.853241 -0.846670 -0.808880 -0.758466 -0.725514 -0.674271 -0.647271 -0.640169 -0.630165 -0.602363 -0.591246 -0.582437 -0.564150 -0.563039 -0.546626 -0.542143 -0.535591 -0.530773 -0.528658 -0.526730 -0.524404 -0.516977 -0.502028 -0.470237 -0.428294 -0.421552 -0.413048 -0.409441 -0.395103 -0.392530 -0.379255 -0.375799 -0.232811 -0.204339 -0.161703 -0.153037 -0.123512 -0.111590 -0.104047 -0.098401 -0.093676 -0.090079 -0.067840 -0.054016 -0.038876 -0.036113 -0.026839 -0.020175 -0.016483 -0.005980 -0.000812 0.014417 0.027120 0.038595 0.046098 0.054193 0.067408 0.095222 0.106261 0.115242 0.117548 0.123488 0.132631 0.138162 0.151866 0.169333 0.173318 0.186970 0.197690 0.203668 0.211350 0.220504 0.235797 0.254488 0.281868 0.287518 0.316881 0.331474 0.339688 0.418136 0.454150 0.456144 0.475311 0.477807 0.503322 0.510441 0.526019 0.552157 0.578315 0.591579 0.601887 0.615834 0.619417 0.636807 0.664664 0.688617 0.696575 0.723122 0.726580 0.740389 0.771853 0.781157 0.796654 0.809414 0.821982 0.858892 0.880326 0.901454 0.916957 0.923612 0.941352 0.969893 0.986228 0.999300 1.045101 1.069106 1.075433 1.115786 1.129920 1.177632 1.350799 1.521158 1.575333 5.738158 5.742300 5.758296 5.767417 5.778343 5.782301 5.787858 5.789070 5.810687 8.451722 8.571935 8.616005 22.200605 22.282358 22.357254 22.376209 22.394811 22.409073 22.439548 31.261844 41.342388 41.373138 217.323359 217.449352 217.501240</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">137.016951 137.016928 137.016882 29.115619 29.116327 22.050457 15.960738 15.957064 15.957038 15.957978 15.955954 15.956049 15.955689 21.398660 21.398658 21.398610 20.478856 20.478209 20.477804 20.498032 20.498732 20.498506 20.499203 20.498754 20.499352 2.476527 2.210442 2.402723 2.256660 1.663351 3.139106 3.061976 1.425790 1.431075 1.823524 1.948035 1.747287 1.630140 1.256250 1.322991 1.449403 1.848482 1.476897 1.625429 1.428773 1.682326 1.423821 1.539831 1.643934 1.212649 1.370915 1.743342 1.203501 1.410345 1.910382 2.143390 2.316887 2.329887 2.407163 2.427433 2.488726 2.506786 2.630223 2.655820 2.528318 3.037184 2.462779 1.963676 2.614543 2.110281 1.720709 1.739268 1.872536 1.559100 1.342129 1.705954 1.325498 1.130169 1.127520 1.299218 1.078136 1.783415 1.471399 1.457067 1.602718 1.541909 1.482821 1.563568 2.483022 1.396726 1.751538 1.697445 1.456982 1.716457 1.516036 1.545359 1.766255 2.126790 1.754063 1.901672 1.208921 1.399002 1.735778 1.869175 1.647226 1.656037 1.950864 1.763854 1.922200 2.245383 2.986813 2.544221 2.937504 2.587761 2.545235 3.185589 3.078918 2.619129 2.887043 2.513879 2.907664 2.877394 2.845388 2.817135 3.135557 3.019458 3.067486 2.997502 2.996545 3.000141 2.986924 3.059953 3.019655 3.056619 3.086241 2.965758 3.029195 3.351833 3.023405 2.783732 2.725223 3.426968 2.718980 2.759124 2.693479 2.751116 2.937600 2.712073 2.644911 2.829145 2.945499 3.097705 4.391329 5.106786 5.140430 16.520924 16.518750 16.540082 16.524943 16.526994 16.545625 16.544477 16.543612 16.517788 34.749243 34.779586 34.806821 57.406719 57.392841 57.395380 57.383512 57.396936 57.396527 57.386241 80.069727 105.849303 105.842204 561.645604 561.784304 561.838928</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.852658548175D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1534S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T15:36:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 Cl O O N C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.277166 0.195767 0.263125 -0.234460 -0.118024 -0.070685 -0.348009 -0.591033 -0.570689 -0.581665 -0.372233 0.475041 -1.000508 0.283046 0.311101 0.270309 0.271559 0.317193 0.275446 0.277824 0.280010 0.277558 0.275147 0.280818 0.267909 0.288289</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-14.30522 -10.20239 -10.19905 -10.13407 -10.13269 -10.11706 -10.11693 -10.10637 -9.31995 -9.31632 -9.31458 -7.14661 -7.14346 -7.14193 -7.13184 -7.13140 -7.12797 -7.12740 -7.12599 -7.12554 -1.17845 -1.10643 -1.09811 -0.97740 -0.89366 -0.88016 -0.87823 -0.85324 -0.84667 -0.80888 -0.75847 -0.72551 -0.67427 -0.64727 -0.64017 -0.63017 -0.60236 -0.59125 -0.58244 -0.56415 -0.56304 -0.54663 -0.54214 -0.53559 -0.53077 -0.52866 -0.52673 -0.52440 -0.51698 -0.50203 -0.47024 -0.42829 -0.42155 -0.41305 -0.40944 -0.39510 -0.39253 -0.37925 -0.37580</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.23281 -0.20434 -0.16170 -0.15304 -0.12351 -0.11159 -0.10405 -0.09840 -0.09368 -0.09008 -0.06784 -0.05402 -0.03888 -0.03611 -0.02684 -0.02018 -0.01648 -0.00598 -0.00081 0.01442 0.02712 0.03860 0.04610 0.05419 0.06741 0.09522 0.10626 0.11524 0.11755 0.12349 0.13263 0.13816 0.15187 0.16933 0.17332 0.18697 0.19769 0.20367 0.21135 0.22050 0.23580 0.25449 0.28187 0.28752 0.31688 0.33147 0.33969 0.41814 0.45415 0.45614 0.47531 0.47781 0.50332 0.51044 0.52602 0.55216 0.57831 0.59158 0.60189 0.61583 0.61942 0.63681 0.66466 0.68862 0.69658 0.72312 0.72658 0.74039 0.77185 0.78116 0.79665 0.80941 0.82198 0.85889 0.88033 0.90145 0.91696 0.92361 0.94135 0.96989 0.98623 0.99930 1.04510 1.06911 1.07543 1.11579 1.12992 1.17763 1.35080 1.52116 1.57533 5.73816 5.74230 5.75830 5.76742 5.77834 5.78230 5.78786 5.78907 5.81069 8.45172 8.57194 8.61601 22.20060 22.28236 22.35725 22.37621 22.39481 22.40907 22.43955 31.26184 41.34239 41.37314 217.32336 217.44935 217.50124</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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="180">0.74390 1.22392 0.97537 1.01042 1.10633 0.90203 1.78510 1.79728 1.80358 0.22875 0.22732 0.22657 0.69883 0.85865 0.94130 0.55759 0.78324 0.91562 0.74389 1.22394 0.97511 1.01096 1.09791 0.91128 1.79729 1.80169 1.78712 0.22762 0.22720 0.22897 0.85458 0.91226 0.71945 0.82619 0.90293 0.64589 0.74390 1.22393 0.97524 1.01083 1.10284 0.90780 1.80302 1.77990 1.80303 0.22687 0.22948 0.22685 0.93184 0.62881 0.93162 0.91136 0.46412 0.92555 1.13241 0.85927 0.95120 0.90148 1.04444 1.22574 1.14372 0.23432 0.39883 0.34980 1.13259 0.85905 0.98581 0.85765 1.23996 1.03536 1.08566 0.39446 0.28169 0.28286 1.15948 0.83085 0.83203 0.76529 0.99185 0.99250 0.99689 0.18684 0.16664 0.17954 1.17437 0.81410 0.73835 0.63075 0.84188 0.94430 0.83244 0.09613 0.14555 0.12441 1.17430 0.81419 0.73871 0.72104 0.94844 0.99280 0.72865 0.17741 0.21154 0.05236 1.17431 0.81421 0.73953 0.70879 0.85787 0.82698 0.98255 0.12486 0.10729 0.20488 1.17429 0.81424 0.73815 0.71609 0.92126 0.76891 0.98387 0.16727 0.06953 0.21676 1.17437 0.81415 0.74384 0.65646 0.84740 0.94528 0.80698 0.09656 0.15878 0.11086 1.17463 0.81406 0.80808 0.15650 0.79807 0.78998 0.84964 0.02261 0.09585 -0.00585 1.17476 0.81370 0.69756 1.09355 0.81238 0.78741 0.81333 0.18563 0.19039 0.18528 0.50710 0.21394 0.50679 0.18774 0.50683 0.22886 0.50723 0.23006 0.50176 0.19012 0.50692 0.22297 0.50618 0.22295 0.50657 0.21877 0.50729 0.22087 0.50780 0.20598 0.50605 0.22139 0.51154 0.21449 0.50088 0.20800</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 Cl O O N C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.214210 0.105705 0.172997 -0.241208 -0.155087 -0.101910 -0.342284 -0.559458 -0.541266 -0.570356 -0.354687 0.496433 -0.753988 0.278962 0.305463 0.264303 0.262717 0.308119 0.270101 0.270869 0.274657 0.271847 0.286214 0.272559 0.273969 0.291116</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.51173798e+00 -9.01438656e-02 4.89249947e-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">-14.0094 -0.2291 1.2435</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">14.0664</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-46.5445 -89.7944 -89.5000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0697 -3.3253 3.3527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.7351 -14.5147 -14.2204 5.0697 -3.3253 3.3527</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-213.6151 -80.2151 151.9612 -36.7652 -38.9641 46.2502 -42.2154 -26.6777 49.8413 1.5064</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2947.1063 -722.2956 -1036.9384 -209.5915 369.3223 -208.4822 86.3815 392.2493 101.4837 -662.9357 -748.1392 -307.9675 35.5217 117.3827 -75.4171</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">-1858.7848801</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.058E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.7E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">21.363862,-10.7913543,-10.5725077,3.769163,-2.4722807,2.4926137</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C7H13Cl3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-5.8549127 -0.6309292 1.4332883</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.66911489"
                        y3="-0.36440385"
                        z3="-1.00468427">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044649 0.000009252 -0.000013574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017425 -0.000007844 -0.000057491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016793 -0.000080926 -0.000007032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000077226 -0.000089540 0.000018673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000098639 0.000186964 -0.000181959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015479 -0.000036627 -0.000039046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013887 0.000048251 0.000034839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000063913 0.000011499 0.000010056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000032507 0.000050613 -0.000035342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006692 -0.000035112 -0.000007074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000043521 0.000027152 -0.000105150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000165374 -0.000161494 0.000152834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000026796 0.000044500 0.000161199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010413 -0.000000034 -0.000001843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009346 0.000000651 -0.000011193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000032278 0.000015869 0.000016602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000044364 0.000000193 0.000012173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000051185 -0.000015323 0.000032733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018045 0.000010968 -0.000004598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003552 0.000004328 -0.000019223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009916 0.000000124 -0.000007137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006266 0.000005815 0.000011026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001051 0.000008451 -0.000000343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006827 0.000025058 -0.000013937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007964 -0.000008611 0.000029274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000599 -0.000014176 0.000025533</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.15686275"
                        y3="0.08253407"
                        z3="-2.63080259"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.41460497"
                        y3="2.38017322"
                        z3="-1.06793304"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.03073904"
                        y3="0.95700705"
                        z3="0.13391424"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.45393563"
                        y3="-0.67717698"
                        z3="0.99305384"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.91295161"
                        y3="-0.2578689"
                        z3="0.03841493"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.83447215"
                        y3="-0.39957628"
                        z3="1.14273421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.29263943"
                        y3="-0.39112036"
                        z3="-1.35791299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.92467352"
                        y3="-1.39094589"
                        z3="0.23934634"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.64053949"
                        y3="1.08195705"
                        z3="0.14115628"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.85556783"
                        y3="0.76626155"
                        z3="1.30994996"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2012624"
                        y3="0.18305133"
                        z3="0.13689591"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09624982"
                        y3="0.55872098"
                        z3="-1.06713887"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.38359124"
                        y3="-0.52125726"
                        z3="2.09391577"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.28734391"
                        y3="-1.33483727"
                        z3="0.93598609"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.82620268"
                        y3="-1.38424209"
                        z3="-1.44693121"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.09422102"
                        y3="-0.28673239"
                        z3="-2.10532189"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.53067719"
                        y3="0.38777938"
                        z3="-1.49637068"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.44932029"
                        y3="-1.24512866"
                        z3="1.19600618"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.64807931"
                        y3="-1.3745657"
                        z3="-0.58966318"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.39084646"
                        y3="-2.35343761"
                        z3="0.24718689"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.99779819"
                        y3="1.22605417"
                        z3="1.17268367"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.95756493"
                        y3="1.89427922"
                        z3="-0.14496314"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.49766397"
                        y3="1.06908403"
                        z3="-0.54923134"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.34485804"
                        y3="1.74181853"
                        z3="1.44631435"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.23975823"
                        y3="0.54247366"
                        z3="2.19999352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.43939999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,11,12,13,1,2,3,6,5,4/E:(1,2,3)(8,9,10)/CRV:6.3,11.4,12.1/rA:26ClClClOO1N4CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4s7;s4s5;s1s2s3s12;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206599</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-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(C7H13Cl3NO2)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.66912"
                        y3="-0.3644"
                        z3="-1.00468"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.15686"
                        y3="0.08253"
                        z3="-2.6308"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.41461"
                        y3="2.38017"
                        z3="-1.06793"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.03074"
                        y3="0.95701"
                        z3="0.13391"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.45394"
                        y3="-0.67718"
                        z3="0.99305"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.91295"
                        y3="-0.25787"
                        z3="0.03842"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.83447"
                        y3="-0.39958"
                        z3="1.14273"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.29264"
                        y3="-0.39112"
                        z3="-1.35791"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.92467"
                        y3="-1.39095"
                        z3="0.23935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.64054"
                        y3="1.08196"
                        z3="0.14116"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.85557"
                        y3="0.76626"
                        z3="1.30995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.20126"
                        y3="0.18305"
                        z3="0.1369"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09625"
                        y3="0.55872"
                        z3="-1.06714"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.38359"
                        y3="-0.52126"
                        z3="2.09392"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.28734"
                        y3="-1.33484"
                        z3="0.93599"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8262"
                        y3="-1.38424"
                        z3="-1.44693"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.09422"
                        y3="-0.28673"
                        z3="-2.10532"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.53068"
                        y3="0.38778"
                        z3="-1.49637"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.44932"
                        y3="-1.24513"
                        z3="1.19601"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.64808"
                        y3="-1.37457"
                        z3="-0.58966"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.39085"
                        y3="-2.35344"
                        z3="0.24719"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9978"
                        y3="1.22605"
                        z3="1.17268"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.95757"
                        y3="1.89428"
                        z3="-0.14496"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.49766"
                        y3="1.06908"
                        z3="-0.54923"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.34486"
                        y3="1.74182"
                        z3="1.44631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.23976"
                        y3="0.54247"
                        z3="2.19999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C7H13Cl3NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.43939999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,11,12,13,1,2,3,6,5,4/E:(1,2,3)(8,9,10)/CRV:6.3,11.4,12.1/rA:26ClClClOO1N4CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4s7;s4s5;s1s2s3s12;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/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-22943.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=000206599-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206599</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 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 3 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000337 0.000105 0.124916 0.031540</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">-2.251547e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1217.4719115977</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.669115"
                                 y3="-0.364404"
                                 z3="-1.004684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.156863"
                                 y3="0.082534"
                                 z3="-2.630803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.414605"
                                 y3="2.380173"
                                 z3="-1.067933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.030739"
                                 y3="0.957007"
                                 z3="0.133914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.453936"
                                 y3="-0.677177"
                                 z3="0.993054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.912952"
                                 y3="-0.257869"
                                 z3="0.038415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.834472"
                                 y3="-0.399576"
                                 z3="1.142734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.292639"
                                 y3="-0.39112"
                                 z3="-1.357913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.924674"
                                 y3="-1.390946"
                                 z3="0.239346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.640539"
                                 y3="1.081957"
                                 z3="0.141156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.855568"
                                 y3="0.766262"
                                 z3="1.30995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.201262"
                                 y3="0.183051"
                                 z3="0.136896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.09625"
                                 y3="0.558721"
                                 z3="-1.067139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.383591"
                                 y3="-0.521257"
                                 z3="2.093916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.287344"
                                 y3="-1.334837"
                                 z3="0.935986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.826203"
                                 y3="-1.384242"
                                 z3="-1.446931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.094221"
                                 y3="-0.286732"
                                 z3="-2.105322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.530677"
                                 y3="0.387779"
                                 z3="-1.496371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.44932"
                                 y3="-1.245129"
                                 z3="1.196006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.648079"
                                 y3="-1.374566"
                                 z3="-0.589663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.390846"
                                 y3="-2.353438"
                                 z3="0.247187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.997798"
                                 y3="1.226054"
                                 z3="1.172684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.957565"
                                 y3="1.894279"
                                 z3="-0.144963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.497664"
                                 y3="1.069084"
                                 z3="-0.549231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.344858"
                                 y3="1.741819"
                                 z3="1.446314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.239758"
                                 y3="0.542474"
                                 z3="2.199994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C7H13Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.43939999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,11,12,13,1,2,3,6,5,4/E:(1,2,3)(8,9,10)/CRV:6.3,11.4,12.1/rA:26ClClClOO1N4CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4s7;s4s5;s1s2s3s12;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.025794 0.000000 3.018360 3.050184 0.000000 4.034887 3.110710 3.025335 0.000000 2.999300 3.714533 3.810242 2.331130 0.000000 6.665059 4.878934 6.046994 3.185963 4.489640 0.000000 5.907801 4.839431 5.537934 2.517349 3.303497 1.550071 0.000000 5.972269 3.707244 5.470128 3.072634 4.432347 1.533713 2.542287 0.000000 7.763184 6.019212 7.491113 4.601010 5.477863 1.532259 2.483519 2.492875 0.000000 7.538962 5.630068 6.309677 3.673411 5.456552 1.528094 2.541648 2.496798 2.491109 0.000000 5.206601 4.477376 4.353512 1.484919 2.741851 2.626495 1.531467 3.243794 3.901173 3.036743 0.000000 2.773664 2.769880 2.784090 1.403261 1.239695 4.138945 3.250668 3.843367 5.363132 4.924539 2.438594 0.000000 1.824819 1.885271 1.849064 2.422291 2.486847 5.194341 4.610038 4.499899 6.462169 5.885958 3.795636 1.546555 0.000000 6.801557 5.934842 6.437256 3.443234 3.995350 2.138850 1.105027 3.455478 2.563343 2.821965 2.146430 4.144532 5.588166 0.000000 5.410585 4.550283 5.614394 2.762827 2.819644 2.146647 1.103090 2.676414 2.728363 3.465570 2.177360 3.022530 4.364262 1.790104 0.000000 5.606619 3.528692 5.683213 3.380644 4.148829 2.157775 2.770560 1.100808 2.692054 3.449054 3.628663 3.759050 4.393744 3.686872 2.443584 0.000000 6.852748 4.299326 6.207715 4.040599 5.517075 2.151581 3.485623 1.100932 2.721472 2.686715 4.217161 4.868204 5.360373 4.265395 3.689564 1.801632 0.000000 5.276871 2.933084 4.440545 2.328061 4.029799 2.164050 2.770757 1.098381 3.450768 2.759510 2.911092 3.189509 3.656236 3.800522 2.990481 1.797175 1.808440 0.000000 8.457405 6.916390 8.085895 5.103760 5.933986 2.162204 2.748677 3.450088 1.100779 2.679956 4.119919 5.923723 7.156828 2.365897 3.173917 3.726287 3.695076 4.293455 0.000000 8.388587 6.323507 8.013009 5.277417 6.342392 2.156887 3.445024 2.665609 1.100381 2.753859 4.751296 6.096626 7.032180 3.613535 3.691033 2.949235 2.427979 3.694073 1.801353 0.000000 7.440866 5.907490 7.605253 4.762260 5.180548 2.159486 2.653654 2.762806 1.100647 3.446089 4.158080 5.247227 6.349515 2.789598 2.436537 2.501496 3.145403 3.743594 1.802491 1.799762 0.000000 8.127241 6.507279 6.889940 4.168997 5.777193 2.159973 2.706206 3.453511 2.779416 1.101112 3.178657 5.402864 6.526834 2.550966 3.736409 4.288572 3.721599 3.730046 2.512203 3.208108 3.746692 0.000000 7.053627 5.137153 5.472493 3.144235 5.231521 2.160407 2.860292 2.671408 3.446113 1.099175 2.794206 4.505950 5.308029 3.343178 3.792793 3.704565 2.935727 2.476258 3.725508 3.706878 4.287728 1.806877 0.000000 8.304132 6.105727 7.054606 4.581013 6.391370 2.148824 3.480273 2.765556 2.646114 1.100665 4.100380 5.808062 6.633883 3.739614 4.276782 3.736493 2.495858 3.188144 2.898926 2.448609 3.684153 1.799860 1.793400 0.000000 5.965190 5.063074 4.567548 2.056840 3.726960 2.905142 2.217534 3.648480 4.233963 2.721949 1.099869 3.259917 4.422487 2.572910 3.119223 4.286586 4.448529 3.244587 4.315344 4.976779 4.732346 2.716427 2.270733 3.791432 0.000000 5.135336 5.049623 4.593705 2.124545 2.410986 3.529722 2.132691 4.212436 4.600093 4.011878 1.105206 2.542065 4.016386 2.395578 2.493882 4.419175 5.231758 3.918356 4.682300 5.557924 4.704160 3.955441 3.835710 5.095618 1.796582 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H13Cl3NO2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.381951"
                                 y3="-0.208121"
                                 z3="-1.166297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.40862"
                                 y3="1.873377"
                                 z3="-0.202574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.575265"
                                 y3="-0.16655"
                                 z3="1.741972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.19926"
                                 y3="-0.653267"
                                 z3="0.638444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.739266"
                                 y3="-1.623335"
                                 z3="-1.262163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.179342"
                                 y3="0.218571"
                                 z3="-0.075253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.420289"
                                 y3="-1.074244"
                                 z3="-0.469191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.274374"
                                 y3="1.450044"
                                 z3="-0.2048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.358768"
                                 y3="0.368768"
                                 z3="-1.041801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.715224"
                                 y3="0.134688"
                                 z3="1.353336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.354031"
                                 y3="-1.577656"
                                 z3="0.508083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.81743"
                                 y3="-0.830448"
                                 z3="-0.312392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.013073"
                                 y3="0.099229"
                                 z3="0.000611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.188338"
                                 y3="-1.862344"
                                 z3="-0.569615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.976856"
                                 y3="-0.893423"
                                 z3="-1.46291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.944256"
                                 y3="1.540739"
                                 z3="-1.25102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.855854"
                                 y3="2.339894"
                                 z3="0.081729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.399577"
                                 y3="1.332479"
                                 z3="0.448919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.066998"
                                 y3="-0.458881"
                                 z3="-0.883301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.858292"
                                 y3="1.330003"
                                 z3="-0.848562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.982196"
                                 y3="0.347417"
                                 z3="-2.075804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.280196"
                                 y3="-0.802218"
                                 z3="1.477678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.877148"
                                 y3="0.174066"
                                 z3="2.063451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.379951"
                                 y3="0.994135"
                                 z3="1.529267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.719686"
                                 y3="-1.707324"
                                 z3="1.537254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.001426"
                                 y3="-2.5520"
                                 z3="0.12363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C7H13Cl3NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.43939999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,11,12,13,1,2,3,6,5,4/E:(1,2,3)(8,9,10)/CRV:6.3,11.4,12.1/rA:26ClClClOO1N4CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4s7;s4s5;s1s2s3s12;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9494698 0.2742158 0.2697394</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= 6786 NPrTT= 32187 LenC2= 6000 LenP2D= 18869.</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= 180 RedAO= T EigKep= 4.88D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 175 175 175 175 175 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">-1858.50748412981</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1857.81370990504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.693774224776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.40785521870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.594145313667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.76233154384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354476325141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.77280147593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010469932083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78144895102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008647475097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78410467414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002655723112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78450123816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396564020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78462256009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121321928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78464897968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026419590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78482872299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179743315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78482903050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78482897902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78482927511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78482929716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78482929901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78482929915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1858.78482929918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1858.78482930</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">1.852658550741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.813018180316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.884102888679e+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=135773233.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118258 IEndB=      118258 NGot=   939524096 MDV=   806715644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715644 LenY=   806682803</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=  16290 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= 939523652 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=135662798.</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= 16290 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= 9.17D-15 1.23D-09 XBig12= 1.56D+02 4.13D+00.</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= 9.17D-15 1.23D-09 XBig12= 5.26D+01 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 9.17D-15 1.23D-09 XBig12= 4.31D-01 7.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 9.17D-15 1.23D-09 XBig12= 2.68D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 9.17D-15 1.23D-09 XBig12= 5.90D-08 2.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.17D-15 1.23D-09 XBig12= 6.81D-12 3.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.17D-15 1.23D-09 XBig12= 1.29D-15 4.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 367 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 114.53 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">130.963 -6.082 104.738 -4.557 1.039 107.879</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">183.959 -20.010 190.500 -14.391 13.547 214.010</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">PT1164.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T15:41:14.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-100.84154 -100.83793 -100.83615 -18.97239 -18.92856 -14.30523 -10.20239 -10.19906 -10.13407 -10.13269 -10.11708 -10.11693 -10.10637 -9.31993 -9.31631 -9.31459 -7.14659 -7.14345 -7.14194 -7.13183 -7.13139 -7.12797 -7.12740 -7.12601 -7.12555 -1.17845 -1.10644 -1.09812 -0.97740 -0.89366 -0.88015 -0.87823 -0.85325 -0.84667 -0.80888 -0.75847 -0.72551 -0.67427 -0.64727 -0.64017 -0.63017 -0.60236 -0.59124 -0.58244 -0.56416 -0.56304 -0.54663 -0.54214 -0.53559 -0.53078 -0.52866 -0.52673 -0.52440 -0.51698 -0.50203 -0.47024 -0.42829 -0.42155 -0.41304 -0.40943 -0.39510 -0.39253 -0.37926 -0.37579</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.23282 -0.20434 -0.16170 -0.15304 -0.12352 -0.11159 -0.10404 -0.09840 -0.09368 -0.09008 -0.06784 -0.05403 -0.03888 -0.03611 -0.02685 -0.02018 -0.01649 -0.00598 -0.00081 0.01441 0.02712 0.03859 0.04609 0.05419 0.06740 0.09523 0.10626 0.11524 0.11756 0.12348 0.13263 0.13818 0.15187 0.16933 0.17332 0.18697 0.19769 0.20367 0.21137 0.22050 0.23581 0.25450 0.28186 0.28755 0.31688 0.33147 0.33970 0.41808 0.45416 0.45615 0.47530 0.47783 0.50329 0.51042 0.52602 0.55212 0.57830 0.59157 0.60189 0.61583 0.61944 0.63680 0.66464 0.68860 0.69653 0.72313 0.72656 0.74038 0.77185 0.78116 0.79667 0.80945 0.82198 0.85890 0.88032 0.90146 0.91696 0.92362 0.94136 0.96989 0.98623 0.99930 1.04510 1.06912 1.07543 1.11583 1.12992 1.17766 1.35081 1.52117 1.57532 5.73818 5.74232 5.75829 5.76745 5.77835 5.78231 5.78786 5.78908 5.81069 8.45172 8.57195 8.61599 22.20060 22.28236 22.35726 22.37621 22.39480 22.40908 22.43955 31.26184 41.34238 41.37313 217.32336 217.44936 217.50123</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 Cl O O N C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.214219 0.105735 0.172920 -0.241186 -0.155022 -0.101946 -0.342190 -0.559302 -0.541509 -0.570306 -0.354558 0.496259 -0.753920 0.278918 0.305452 0.264282 0.262680 0.308033 0.270156 0.270917 0.274715 0.271828 0.286224 0.272542 0.273968 0.291089</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl Cl Cl O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.214219 0.105735 0.172920 -0.241186 -0.155022 -0.101946 0.242180 0.275693 0.274280 0.260290 0.210499 0.496259 -0.753920</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.05686108e+00 -3.21900565e-02 2.19327180e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30962970e+02 -6.08191792e+00 1.04737718e+02 -4.55733948e+00 1.03863913e+00 1.07879096e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.2955 -8.3095 0.0016 0.0021 0.0023 5.5005 12.7832 25.4355 46.3711</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">7.3524 24.2508 46.3317 61.4926 107.6718 140.8920 160.9804 202.2161 216.3251 222.4872 259.7908 268.1915 271.3437 288.1554 300.8964 340.7046 346.0491 390.2316 399.3561 419.9796 429.2264 437.2282 537.0900 604.9697 671.3823 705.5397 748.5032 760.6770 810.2245 841.8715 889.9859 922.3443 928.5921 982.3551 1035.1738 1046.6642 1066.7892 1109.0657 1121.4691 1131.6215 1196.4991 1218.3419 1252.6233 1274.2085 1316.2427 1372.9214 1381.3611 1422.9155 1424.6537 1440.1550 1447.8953 1451.5770 1462.1000 1468.0194 1470.9476 1482.2913 1490.4787 1503.5203 1659.2373 3024.0091 3025.7805 3026.7435 3029.8332 3037.8253 3101.2839 3124.5163 3139.6864 3142.2813 3144.2106 3148.3801 3153.3439 3160.4501</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.9722 3.5046 10.7750 6.2013 3.7399 8.7193 3.9215 1.2066 12.7477 5.5709 2.0898 8.0695 1.4905 1.3801 4.5710 2.7614 2.8948 3.9645 5.4585 3.7849 2.2959 2.2311 2.5222 10.8958 3.6723 6.1885 10.4894 7.5044 5.8534 2.8458 3.4005 3.4903 2.8219 2.1935 2.0376 1.2031 2.1288 1.3567 2.4490 2.9921 1.4544 1.7608 1.8277 1.3049 1.2516 1.2571 1.2791 1.1420 1.1532 1.0895 1.0754 1.0511 1.1011 1.0487 1.0762 1.0560 1.0515 1.0551 11.3478 1.0328 1.0361 1.0471 1.0421 1.0632 1.1062 1.1023 1.1055 1.1059 1.1055 1.1053 1.1055 1.1060</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0002 0.0012 0.0136 0.0138 0.0255 0.1020 0.0599 0.0291 0.3515 0.1625 0.0831 0.3420 0.0647 0.0675 0.2438 0.1889 0.2042 0.3557 0.5129 0.3933 0.2492 0.2513 0.4287 2.3495 0.9753 1.8150 3.4625 2.5584 2.2640 1.1884 1.5869 1.7495 1.4336 1.2472 1.2865 0.7765 1.4274 0.9832 1.8147 2.2575 1.2268 1.5399 1.6896 1.2482 1.2776 1.3961 1.4381 1.3624 1.3791 1.3314 1.3283 1.3048 1.3869 1.3315 1.3719 1.3670 1.3763 1.4053 18.4069 5.5645 5.5888 5.6516 5.6362 5.7807 6.2686 6.3406 6.4209 6.4338 6.4393 6.4550 6.4769 6.5086</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.6687 0.0195 3.8414 4.3907 1.1556 0.7164 3.8352 0.8807 0.3331 8.7839 0.3130 0.1229 0.9684 4.5705 1.0155 3.5692 1.2757 1.5608 6.2925 4.7289 0.9741 0.3515 0.9583 134.1381 7.8362 18.0419 62.5213 118.0891 18.0323 15.1720 11.3879 124.7248 32.3936 27.8352 34.1313 0.0872 5.3353 9.8993 130.3770 129.6010 9.3836 0.6925 0.3491 5.1759 7.9573 4.8510 1.5042 15.9522 13.0253 15.5584 29.4564 1.4161 6.3633 5.0158 20.4023 53.0335 70.1025 62.4637 122.0298 0.8236 4.2712 1.9579 1.6799 12.2753 0.5101 2.4057 1.0663 1.6431 3.0087 6.8285 3.4673 2.0173</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="2.414605"
                        y3="2.380173"
                        z3="-1.067933"/>
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                        id="a4"
                        x3="0.030739"
                        y3="0.957007"
                        z3="0.133914"/>
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                        id="a5"
                        x3="1.453936"
                        y3="-0.677177"
                        z3="0.993054"/>
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                        id="a6"
                        x3="-2.912952"
                        y3="-0.257869"
                        z3="0.038415"/>
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                        id="a7"
                        x3="-1.834472"
                        y3="-0.399576"
                        z3="1.142734"/>
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                        id="a8"
                        x3="-2.292639"
                        y3="-0.39112"
                        z3="-1.357913"/>
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                        id="a9"
                        x3="-3.924674"
                        y3="-1.390946"
                        z3="0.239346"/>
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                        id="a10"
                        x3="-3.640539"
                        y3="1.081957"
                        z3="0.141156"/>
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                        id="a11"
                        x3="-0.855568"
                        y3="0.766262"
                        z3="1.30995"/>
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                        id="a12"
                        x3="1.201262"
                        y3="0.183051"
                        z3="0.136896"/>
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                        id="a13"
                        x3="2.09625"
                        y3="0.558721"
                        z3="-1.067139"/>
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                        id="a14"
                        x3="-2.383591"
                        y3="-0.521257"
                        z3="2.093916"/>
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                        id="a15"
                        x3="-1.287344"
                        y3="-1.334837"
                        z3="0.935986"/>
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                        id="a16"
                        x3="-1.826203"
                        y3="-1.384242"
                        z3="-1.446931"/>
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                        y3="-0.286732"
                        z3="-2.105322"/>
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                        id="a18"
                        x3="-1.530677"
                        y3="0.387779"
                        z3="-1.496371"/>
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                        id="a19"
                        x3="-4.44932"
                        y3="-1.245129"
                        z3="1.196006"/>
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                        id="a20"
                        x3="-4.648079"
                        y3="-1.374566"
                        z3="-0.589663"/>
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                        id="a21"
                        x3="-3.390846"
                        y3="-2.353438"
                        z3="0.247187"/>
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                        id="a22"
                        x3="-3.997798"
                        y3="1.226054"
                        z3="1.172684"/>
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                        id="a23"
                        x3="-2.957565"
                        y3="1.894279"
                        z3="-0.144963"/>
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                        id="a24"
                        x3="-4.497664"
                        y3="1.069084"
                        z3="-0.549231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.344858"
                        y3="1.741819"
                        z3="1.446314"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.239758"
                        y3="0.542474"
                        z3="2.199994"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.43939999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13Cl3NO2/c1-11(2,3)4-5-13-6(12)7(8,9)10/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,7,11,12,13,1,2,3,6,5,4/E:(1,2,3)(8,9,10)/CRV:6.3,11.4,12.1/rA:26ClClClOO1N4CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s4s7;s4s5;s1s2s3s12;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
