<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225527</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.69487"
                        y3="0.8425"
                        z3="-0.45781"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.87681"
                        y3="-0.52773"
                        z3="-2.17138"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.42471"
                        y3="0.86982"
                        z3="1.25404"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.19467"
                        y3="-0.8483"
                        z3="0.35215"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.14203"
                        y3="0.1188"
                        z3="0.16219"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.65834"
                        y3="-0.90255"
                        z3="-0.87264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.66555"
                        y3="1.39678"
                        z3="-0.55821"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.04869"
                        y3="-0.47928"
                        z3="1.07641"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35517"
                        y3="-2.0992"
                        z3="-0.23161"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28322"
                        y3="2.51486"
                        z3="0.40614"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.30823"
                        y3="-0.01896"
                        z3="0.4356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.46691"
                        y3="-0.40636"
                        z3="-0.50504"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.99593"
                        y3="0.39679"
                        z3="0.83246"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.82962"
                        y3="-1.24858"
                        z3="-1.51899"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.36787"
                        y3="-0.39447"
                        z3="-1.5581"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.80604"
                        y3="1.16587"
                        z3="-1.21799"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.46995"
                        y3="1.75424"
                        z3="-1.23213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.79757"
                        y3="0.24902"
                        z3="1.88632"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.42858"
                        y3="-1.39886"
                        z3="1.5770"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.67552"
                        y3="-2.68003"
                        z3="0.40224"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.20077"
                        y3="-1.78801"
                        z3="0.39328"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.75022"
                        y3="-2.78031"
                        z3="-0.99487"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0864"
                        y3="2.74331"
                        z3="1.11351"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.04861"
                        y3="3.43892"
                        z3="-0.13477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.38618"
                        y3="2.25689"
                        z3="0.99261"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.05938"
                        y3="-1.47174"
                        z3="-0.4423"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.92217"
                        y3="-1.38472"
                        z3="-0.2101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C8H15Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.99769999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15Cl2NO/c1-3-6(4-2)5-11-8(12)7(9)10/h6-7,11H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,5,12,11,1,2,4,3/E:(1,2)(3,4)(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s3s4;s1s2s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;/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-310.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=000225527.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">000225527</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 12 11 8 11 26 6 7 8 13 9 14 15 10 16 17 18 19 20 21 22 23 24 25 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7521 1.7719 1.2138 1.4855 1.391 1.0189 1.5429 1.5425 1.5456 1.1206 1.5259 1.1065 1.1097 1.5252 1.1079 1.1086 1.1178 1.1138 1.0959 1.0965 1.0966 1.0944 1.0961 1.1024 1.5419 1.1187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 11 6 6 6 7 7 8 5 5 5 9 9 14 5 5 5 10 10 16 4 4 4 5 5 18 6 6 6 20 20 21 7 7 7 23 23 24 3 3 4 1 1 1 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">11 26 26 7 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 12 12 2 11 27 11 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">119.5196 114.8993 121.1914 109.79 112.1654 108.0829 112.2311 108.0119 106.3339 112.9652 110.3754 108.9759 110.0092 109.0605 105.144 112.9236 110.1885 109.0825 109.5639 109.261 105.5514 113.5669 109.0916 107.4284 109.5953 110.1245 106.7935 112.0486 111.654 111.0511 107.4003 107.2649 107.1641 112.1934 111.0778 111.6421 107.4617 107.59 106.5975 123.6314 121.5477 114.5316 107.9136 109.3379 109.3324 109.9174 108.8792 111.3896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">11 11 11 26 26 26 8 8 26 26 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 3 3 3 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">5 18 19 5 18 19 3 12 3 12 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 4 18 19 4 18 19 4 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 27 1 2 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-102.6064 19.9524 135.3633 54.1697 176.7286 -67.8606 -13.9345 172.1707 -169.2189 16.8863 170.6689 -65.7019 49.2849 -63.8267 59.8025 174.7893 53.0759 176.7051 -68.3082 -173.6623 63.4583 -51.9752 60.8709 -62.0084 -177.4419 -56.0251 -178.9044 65.6621 -64.7426 172.9769 55.7785 59.4141 -62.8663 179.9352 177.3108 55.0304 -62.1681 62.7253 -57.8013 -177.3413 -61.1056 178.3678 58.8278 -175.9384 63.535 -56.005 53.8745 174.1762 -66.9898 177.1008 -62.5975 56.2365 -67.7119 52.5898 171.4238 13.892 132.1777 -107.0556 -172.0724 -53.7866 66.9801</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">145</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 29215 LenC2= 5611 LenP2D= 18306.</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= 166 RedAO= T EigKep= 2.89D-03 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 15 out of a maximum of 145</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="75">0.00194 0.00222 0.00320 0.00375 0.00430 0.00454 0.00688 0.01075 0.01860 0.03224 0.03272 0.03462 0.03697 0.04640 0.04689 0.04771 0.05008 0.05216 0.05391 0.05439 0.05517 0.05565 0.05638 0.06781 0.08708 0.08782 0.09523 0.10317 0.12423 0.12525 0.12962 0.13538 0.15479 0.15743 0.16004 0.16006 0.16017 0.16071 0.16089 0.16376 0.17858 0.19615 0.21751 0.22539 0.22888 0.23470 0.24018 0.24628 0.25247 0.26464 0.28537 0.28887 0.29474 0.29854 0.30387 0.31239 0.31592 0.31841 0.32210 0.32380 0.32652 0.32777 0.32887 0.32972 0.33556 0.34060 0.34080 0.34140 0.34197 0.34508 0.34659 0.43339 0.44863 0.49314 0.92317</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.61468938D-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">0.00196375 0.00000193 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000136 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="135">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="135">3.54639 3.56153 2.39865 2.78753 2.58404 1.93413 2.93737 2.93477 2.93883 2.10286 2.92023 2.09799 2.09386 2.91939 2.09564 2.09560 2.08301 2.09006 2.09040 2.09096 2.08848 2.09209 2.08884 2.08714 2.90363 2.06998 2.14492 2.07586 2.06225 1.92915 1.96410 1.87933 1.96161 1.88557 1.83830 2.01013 1.90866 1.88057 1.91857 1.89735 1.84057 2.00328 1.90474 1.88064 1.91146 1.90512 1.85247 1.97794 1.86241 1.89550 1.92709 1.91839 1.87916 1.96303 1.93773 1.93389 1.87614 1.87027 1.87907 1.93957 1.92971 1.95009 1.87818 1.89244 1.87097 2.19325 2.05434 2.03520 1.91554 1.91190 1.86040 1.97593 1.86635 1.92982 -1.94089 0.18385 2.20512 1.22001 -2.93844 -0.91717 -0.03416 3.07679 3.08827 -0.08396 3.06404 -1.04884 0.94338 -1.01008 1.16023 -3.13074 1.00808 -3.10480 -1.11258 -2.99633 1.13410 -0.87014 1.07641 -1.07635 -3.08059 -0.94420 -3.09696 1.18198 -1.06055 3.13451 1.06388 1.13099 -0.95714 -3.02777 -3.10326 1.09179 -0.97884 1.13785 -0.96524 -3.05243 -1.02725 -3.13035 1.06565 -3.03378 1.14631 -0.94088 0.94536 3.02989 -1.17098 3.09452 -1.10413 0.97819 -1.16746 0.91707 2.99939 1.68087 -2.45818 -0.36443 -1.43261 0.71153 2.80528</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="135">-0.00012 0.00007 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00006 0.00012 -0.00019 0.00005 0.00008 0.00001 -0.00020 0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00006 0.00004 0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="135">-0.00009 0.00012 -0.00012 0.00000 0.00004 -0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00016 -0.00001 -0.00008 -0.00006 0.00014 -0.00004 0.00003 0.00005 -0.00010 0.00004 0.00002 0.00007 -0.00005 -0.00004 0.00002 -0.00006 0.00006 -0.00002 -0.00003 0.00012 -0.00004 0.00001 -0.00004 0.00000 0.00004 -0.00005 -0.00005 0.00008 -0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00004 -0.00003 0.00003 0.00005 -0.00001 0.00002 0.00002 -0.00010 -0.00008 -0.00004 0.00011 0.00003 0.00013 0.00001 -0.00005 0.00009 -0.00020 0.00010 0.00006 0.00004 -0.00008 -0.00012 -0.00014 -0.00019 -0.00038 -0.00001 -0.00020 0.00080 0.00083 0.00086 0.00067 0.00071 0.00073 0.00074 0.00077 0.00080 0.00010 0.00019 0.00019 0.00016 0.00025 0.00025 0.00016 0.00025 0.00025 -0.00011 -0.00012 -0.00012 -0.00021 -0.00022 -0.00022 -0.00020 -0.00021 -0.00020 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00004 0.00004 -0.00007 -0.00012 -0.00005 -0.00015 -0.00019 -0.00011 -0.00022 -0.00037 -0.00028 -0.00034 -0.00020 -0.00011 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="135">-0.00037 0.00041 -0.00003 0.00003 0.00009 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00008 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00004 0.00000 0.00007 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00008 0.00002 0.00015 -0.00007 -0.00008 0.00000 -0.00011 0.00009 0.00010 -0.00008 0.00000 -0.00010 -0.00018 0.00009 -0.00011 0.00018 0.00015 -0.00008 -0.00004 0.00004 0.00003 0.00004 0.00001 0.00011 0.00017 -0.00024 0.00011 -0.00021 0.00006 0.00001 0.00004 -0.00005 -0.00008 0.00004 0.00004 -0.00002 0.00000 -0.00012 0.00005 0.00005 0.00004 0.00010 0.00029 -0.00040 -0.00005 0.00034 0.00026 -0.00054 -0.00022 0.00024 -0.00004 0.00028 0.00032 0.00014 0.00047 0.00051 -0.00027 -0.00062 -0.00045 -0.00080 0.00189 0.00152 0.00165 0.00194 0.00157 0.00170 0.00194 0.00156 0.00169 -0.00078 -0.00073 -0.00074 -0.00071 -0.00067 -0.00068 -0.00072 -0.00067 -0.00069 0.00094 0.00058 0.00056 0.00093 0.00057 0.00055 0.00089 0.00053 0.00051 0.00042 0.00048 0.00044 0.00083 0.00089 0.00085 0.00061 0.00068 0.00063 -0.00014 -0.00008 -0.00011 -0.00022 -0.00017 -0.00019 -0.00017 -0.00011 -0.00014 0.00112 0.00093 0.00045 0.00144 0.00125 0.00077</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="135">-0.00045 0.00052 -0.00015 0.00003 0.00013 0.00000 -0.00005 0.00007 -0.00002 -0.00002 -0.00007 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00007 0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00008 0.00001 0.00007 -0.00012 0.00005 -0.00004 -0.00007 0.00013 0.00000 -0.00003 0.00002 -0.00003 -0.00023 0.00006 -0.00010 0.00013 0.00021 -0.00010 -0.00007 0.00016 -0.00001 0.00005 -0.00003 0.00010 0.00020 -0.00028 0.00006 -0.00013 0.00005 0.00005 0.00007 -0.00003 -0.00011 0.00001 0.00001 0.00001 0.00005 -0.00013 0.00007 0.00007 -0.00006 0.00003 0.00025 -0.00029 -0.00003 0.00047 0.00027 -0.00058 -0.00013 0.00004 0.00006 0.00034 0.00036 0.00006 0.00034 0.00037 -0.00046 -0.00099 -0.00047 -0.00100 0.00269 0.00235 0.00251 0.00262 0.00228 0.00243 0.00268 0.00234 0.00249 -0.00067 -0.00054 -0.00055 -0.00055 -0.00042 -0.00043 -0.00055 -0.00042 -0.00043 0.00083 0.00045 0.00044 0.00072 0.00035 0.00033 0.00070 0.00032 0.00031 0.00046 0.00052 0.00048 0.00087 0.00093 0.00089 0.00060 0.00066 0.00062 -0.00017 -0.00004 -0.00018 -0.00034 -0.00021 -0.00034 -0.00036 -0.00023 -0.00036 0.00074 0.00065 0.00011 0.00124 0.00114 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="135">3.54594 3.56206 2.39850 2.78756 2.58417 1.93413 2.93732 2.93483 2.93881 2.10284 2.92016 2.09796 2.09385 2.91937 2.09563 2.09561 2.08305 2.09006 2.09047 2.09098 2.08850 2.09206 2.08887 2.08715 2.90355 2.06999 2.14499 2.07574 2.06230 1.92911 1.96403 1.87946 1.96162 1.88554 1.83831 2.01010 1.90843 1.88062 1.91847 1.89747 1.84078 2.00318 1.90467 1.88081 1.91145 1.90517 1.85244 1.97805 1.86261 1.89522 1.92715 1.91826 1.87921 1.96308 1.93780 1.93386 1.87603 1.87028 1.87908 1.93958 1.92976 1.94996 1.87825 1.89250 1.87090 2.19328 2.05459 2.03491 1.91552 1.91237 1.86067 1.97534 1.86621 1.92986 -1.94083 0.18419 2.20548 1.22007 -2.93810 -0.91681 -0.03462 3.07580 3.08780 -0.08497 3.06674 -1.04648 0.94589 -1.00746 1.16251 -3.12831 1.01076 -3.10246 -1.11009 -2.99700 1.13356 -0.87069 1.07586 -1.07676 -3.08102 -0.94476 -3.09738 1.18155 -1.05972 3.13496 1.06432 1.13172 -0.95679 -3.02743 -3.10257 1.09211 -0.97853 1.13831 -0.96473 -3.05196 -1.02638 -3.12942 1.06653 -3.03318 1.14697 -0.94026 0.94518 3.02984 -1.17115 3.09418 -1.10434 0.97785 -1.16782 0.91684 2.99903 1.68161 -2.45754 -0.36432 -1.43137 0.71267 2.80589</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">0.000197 0.000034 0.009900 0.001964</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">-3.426668e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 12 11 8 11 26 6 7 8 13 9 14 15 10 16 17 18 19 20 21 22 23 24 25 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8767 1.8847 1.2693 1.4751 1.3674 1.0235 1.5544 1.553 1.5552 1.1128 1.5453 1.1102 1.108 1.5449 1.109 1.1089 1.1023 1.106 1.1062 1.1065 1.1052 1.1071 1.1054 1.1045 1.5365 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">8 8 11 6 6 6 7 7 8 5 5 5 9 9 14 5 5 5 10 10 16 4 4 4 5 5 18 6 6 6 20 20 21 7 7 7 23 23 24 3 3 4 1 1 1 2 2 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">11 26 26 7 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 12 12 2 11 27 11 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">122.8949 118.9381 118.1581 110.5319 112.5345 107.6774 112.3922 108.0354 105.3266 115.1717 109.3581 107.7485 109.9258 108.7101 105.457 114.7794 109.1337 107.7528 109.5183 109.1554 106.1386 113.3279 106.708 108.6043 110.414 109.9158 107.6679 112.4733 111.0235 110.804 107.495 107.1587 107.6629 111.1293 110.564 111.7319 107.6119 108.4286 107.1986 125.6641 117.7053 116.6085 109.7524 109.5441 106.5931 113.2123 106.9338 110.5703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">11 11 11 26 26 26 8 8 26 26 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 18 19 5 18 19 3 12 3 12 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 4 18 19 4 18 19 4 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 27 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-111.2047 10.5337 126.3439 69.9013 -168.3603 -52.5501 -1.9573 176.2871 176.9448 -4.8107 175.5567 -60.0938 54.0516 -57.8732 66.4763 -179.3782 57.7588 -177.8917 -63.7462 -171.6768 64.9792 -49.8555 61.6739 -61.6702 -176.5048 -54.0988 -177.4428 67.7225 -60.7648 179.594 60.9557 64.8012 -54.84 -173.4783 -177.8039 62.5549 -56.0834 65.1943 -55.3042 -174.8916 -58.8571 -179.3556 61.057 -173.8228 65.6788 -53.9086 54.1649 173.5998 -67.092 177.3031 -63.2619 56.0463 -66.8907 52.5442 171.8524 96.3065 -140.8435 -20.8801 -82.0825 40.7675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.694873"
                                 y3="0.842502"
                                 z3="-0.457813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.876808"
                                 y3="-0.527726"
                                 z3="-2.171377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.424711"
                                 y3="0.869824"
                                 z3="1.254039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.194666"
                                 y3="-0.848295"
                                 z3="0.352154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.142028"
                                 y3="0.118801"
                                 z3="0.162191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.658343"
                                 y3="-0.902548"
                                 z3="-0.872644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.665549"
                                 y3="1.396776"
                                 z3="-0.558208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.048694"
                                 y3="-0.479284"
                                 z3="1.076413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.355169"
                                 y3="-2.099201"
                                 z3="-0.231613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.28322"
                                 y3="2.514862"
                                 z3="0.40614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.308234"
                                 y3="-0.018958"
                                 z3="0.435604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.466906"
                                 y3="-0.406359"
                                 z3="-0.505042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.995932"
                                 y3="0.39679"
                                 z3="0.832461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.829615"
                                 y3="-1.248582"
                                 z3="-1.51899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.367865"
                                 y3="-0.394471"
                                 z3="-1.558102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.806043"
                                 y3="1.165867"
                                 z3="-1.21799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.469948"
                                 y3="1.754242"
                                 z3="-1.232135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.797572"
                                 y3="0.249016"
                                 z3="1.886317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.428575"
                                 y3="-1.398857"
                                 z3="1.576995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.675521"
                                 y3="-2.680029"
                                 z3="0.402241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.200765"
                                 y3="-1.788009"
                                 z3="0.39328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.750221"
                                 y3="-2.780311"
                                 z3="-0.994869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.086401"
                                 y3="2.743311"
                                 z3="1.11351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.04861"
                                 y3="3.438919"
                                 z3="-0.134769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.386177"
                                 y3="2.256886"
                                 z3="0.992605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.059381"
                                 y3="-1.471743"
                                 z3="-0.442303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.922169"
                                 y3="-1.384724"
                                 z3="-0.210096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.99769999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15Cl2NO/c1-3-6(4-2)5-11-8(12)7(9)10/h6-7,11H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,5,12,11,1,2,4,3/E:(1,2)(3,4)(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s3s4;s1s2s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.849419 0.000000 2.843382 3.727065 0.000000 3.970679 3.049684 2.297464 0.000000 5.914183 4.691970 3.804970 2.536040 0.000000 6.601563 4.732314 4.933094 3.105275 1.542925 0.000000 5.389937 4.342156 3.620998 3.054423 1.542474 2.524163 0.000000 5.157751 4.371390 2.823008 1.485485 1.545602 2.562995 2.563610 0.000000 7.642505 5.797051 5.819753 3.808790 2.558579 1.525931 3.896580 3.107232 0.000000 5.322087 5.087899 3.279935 3.673947 2.556985 3.899352 1.525208 3.077203 5.097968 0.000000 2.690047 2.716334 1.213811 1.390970 3.463819 4.269189 3.440254 2.485487 5.149749 3.624465 0.000000 1.752081 1.771897 2.410224 2.468434 4.686498 5.162317 4.509025 3.855614 6.069352 4.840168 1.541887 0.000000 6.828641 5.798394 4.465823 3.458446 1.120577 2.170168 2.168836 2.149129 2.737020 2.757057 4.342371 5.681246 0.000000 6.001558 3.831816 4.771580 2.785520 2.189454 1.106478 2.819209 2.817406 2.169840 4.262415 3.895961 4.494165 3.097881 0.000000 7.254172 5.282088 5.698716 4.067759 2.173829 1.109692 2.665752 3.510900 2.160055 4.082672 5.097232 5.929050 2.545431 1.759900 0.000000 4.576099 3.312838 3.342878 2.742922 2.187716 2.797967 1.107873 2.833670 4.258128 2.164552 2.933999 3.700322 3.097005 2.639671 3.018818 0.000000 6.279798 4.998384 4.704426 4.047634 2.174016 2.687612 1.108611 3.512548 4.078441 2.161206 4.494469 5.437774 2.526241 3.083709 2.351484 1.764926 0.000000 5.101885 4.921434 2.392430 2.131263 2.190235 3.521425 2.836625 1.117778 4.067069 2.749697 2.571147 4.099382 2.442383 3.860574 4.345630 3.236883 3.845425 0.000000 5.950954 5.072940 3.659570 2.106719 2.194076 2.785567 3.525736 1.113780 2.733735 4.087692 3.270630 4.527108 2.497056 3.125466 3.820794 3.844125 4.349449 1.791460 0.000000 7.330064 5.655052 5.489892 3.405251 2.859316 2.187479 4.308462 2.818573 1.095926 5.378235 4.790899 5.695375 3.123230 2.540812 3.089670 4.572856 4.730349 3.782655 2.139234 0.000000 8.365707 6.715852 6.281000 4.494949 2.815622 2.183042 4.180371 3.480658 1.096524 5.198743 5.786225 6.868317 2.533347 3.093559 2.538417 4.779719 4.264416 4.237966 3.039352 1.766960 0.000000 8.297146 6.174283 6.720193 4.594485 3.511399 2.175576 4.688772 4.108915 1.096602 6.007310 5.937953 6.672949 3.741932 2.511896 2.481060 4.928518 4.717792 5.118221 3.730005 1.765489 1.764826 0.000000 6.285321 6.098950 3.982161 4.322333 2.792160 4.190968 2.187445 3.385754 5.183536 1.094377 4.428683 5.768252 2.532271 4.788654 4.315708 3.092497 2.574377 2.912013 4.219610 5.501416 5.051943 6.141983 0.000000 5.417229 5.332927 3.827055 4.490327 3.508124 4.688714 2.174917 4.101131 6.000031 1.096132 4.223382 5.223229 3.739271 4.949616 4.701032 2.529619 2.462225 3.784612 5.145735 6.354270 6.126638 6.835005 1.766092 0.000000 4.556223 4.783926 2.295997 3.223307 2.888600 4.315543 2.186688 2.816483 5.411942 1.102352 2.891495 4.180419 3.208804 4.547519 4.735638 2.500668 3.089372 2.235958 3.846110 5.473825 5.592088 6.374967 1.772566 1.762666 0.000000 4.309614 2.680281 3.197599 1.018897 2.782345 2.809840 3.349212 2.125865 3.478109 4.291323 2.107353 2.633468 3.801497 2.185718 3.761853 2.882297 4.174724 3.019578 2.509360 3.106911 4.352823 4.065802 4.979118 5.043493 4.019970 0.000000 2.370437 2.381984 3.077184 2.836045 5.295779 5.640353 5.376345 4.271145 6.317904 5.768173 2.210663 1.118685 6.267746 4.930638 6.508629 4.628275 6.322389 4.571709 4.703495 5.778140 7.159811 6.861802 6.624076 6.248223 5.064876 2.873508 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0647426 0.3884274 0.3445309</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="166">0.74384 1.22402 0.97423 1.01130 1.09225 0.90519 1.79281 1.79219 1.80331 0.22790 0.22786 0.22693 0.79990 0.79337 0.93452 0.71007 0.67923 0.93459 0.74384 1.22402 0.97414 1.01158 1.08726 0.91302 1.80078 1.80312 1.78452 0.22739 0.22708 0.22870 0.89901 0.93056 0.69294 0.90245 0.94131 0.54198 1.13245 0.85921 0.97255 0.84393 1.27344 1.06010 1.07694 0.41419 0.27181 0.29490 1.15920 0.83113 0.82611 0.71749 0.97193 1.06189 1.06537 0.14348 0.27828 0.29154 1.17436 0.81412 0.72630 0.54711 0.87469 0.86808 0.86728 0.06547 -0.00354 0.03605 1.17428 0.81422 0.72339 0.61845 0.90093 0.87711 0.88487 0.17331 0.08762 0.13777 1.17428 0.81422 0.72296 0.62083 0.91487 0.86382 0.88572 0.16759 0.07518 0.13866 1.17432 0.81422 0.72662 0.68043 0.79359 0.94486 0.88996 0.07054 0.24202 0.14181 1.17421 0.81434 0.72490 0.67939 0.91232 0.89629 0.91484 0.21292 0.17650 0.21677 1.17419 0.81432 0.72199 0.69653 0.93293 0.89471 0.90184 0.23033 0.18266 0.19478 1.17446 0.81420 0.79092 0.16157 0.86467 0.81713 0.83534 0.02198 0.06710 0.06986 1.17439 0.81386 0.71610 0.97155 0.87599 0.92476 0.79941 0.16512 0.27152 0.10948 0.51044 0.30298 0.51716 0.29896 0.51310 0.27473 0.51362 0.28620 0.51450 0.28731 0.50322 0.22907 0.51287 0.26075 0.51752 0.26470 0.51412 0.26525 0.51425 0.26108 0.51596 0.27923 0.51468 0.26735 0.50947 0.21385 0.49493 0.20416 0.49666 0.16417</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7509 -2.9967 -0.7325</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.6210 -87.4202 -91.9271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9177 0.8639 -1.7218</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7018 1.9025 -2.6043 4.9177 0.8639 -1.7218</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">75.5219 -15.8772 74.8948 17.2400 -15.6094 27.6931 32.6816 -5.9489 20.1884 4.7092</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2944.2468 -879.9606 -682.5155 190.7158 -172.7018 166.8689 -74.1349 -163.0909 -73.7628 -625.6364 -620.2048 -263.9096 -28.9028 -53.1304 56.1272</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.356597"
                                 y3="0.293261"
                                 z3="-2.085672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.57962"
                                 y3="-2.458969"
                                 z3="-0.729186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.572054"
                                 y3="0.751547"
                                 z3="1.31857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.153187"
                                 y3="-0.811115"
                                 z3="0.293976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.162272"
                                 y3="0.204895"
                                 z3="0.161149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.644039"
                                 y3="-0.723838"
                                 z3="-0.988407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.714943"
                                 y3="1.581385"
                                 z3="-0.401891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.067095"
                                 y3="-0.458341"
                                 z3="1.043893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.215681"
                                 y3="-2.086596"
                                 z3="-0.536601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.40791"
                                 y3="2.650616"
                                 z3="0.670078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.348873"
                                 y3="-0.174031"
                                 z3="0.479137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.504275"
                                 y3="-0.598011"
                                 z3="-0.440767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.025653"
                                 y3="0.37534"
                                 z3="0.842183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.812523"
                                 y3="-0.881789"
                                 z3="-1.706878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.42568"
                                 y3="-0.181102"
                                 z3="-1.556029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.824969"
                                 y3="1.43806"
                                 z3="-1.047809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.521297"
                                 y3="1.953193"
                                 z3="-1.066205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.756727"
                                 y3="0.226001"
                                 z3="1.850353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.46791"
                                 y3="-1.374367"
                                 z3="1.516659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.45205"
                                 y3="-2.727481"
                                 z3="-0.057232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.039232"
                                 y3="-1.950465"
                                 z3="0.189722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.618436"
                                 y3="-2.648608"
                                 z3="-1.398778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.263396"
                                 y3="2.780521"
                                 z3="1.360666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.208848"
                                 y3="3.629317"
                                 z3="0.196413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.515347"
                                 y3="2.388346"
                                 z3="1.265383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.113663"
                                 y3="-1.576443"
                                 z3="-0.384447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.46724"
                                 y3="-0.302625"
                                 z3="-0.010281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.99769999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15Cl2NO/c1-3-6(4-2)5-11-8(12)7(9)10/h6-7,11H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,5,12,11,1,2,4,3/E:(1,2)(3,4)(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s3s4;s1s2s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.076453 0.000000 3.523407 3.939024 0.000000 3.425987 3.106423 2.346251 0.000000 5.047394 5.511298 3.947613 2.532048 0.000000 5.219659 5.510398 5.027360 3.078408 1.554388 0.000000 4.590405 5.905493 3.801706 3.114193 1.553011 2.553678 0.000000 4.699015 4.521598 2.916227 1.475097 1.555163 2.586017 2.582727 0.000000 6.254088 5.810444 5.866781 3.696752 2.616764 1.545319 3.965406 3.124996 0.000000 5.227121 6.630701 3.592658 3.816027 2.609526 3.957971 1.544877 3.149842 5.212033 0.000000 2.795016 2.862818 1.269312 1.367416 3.545820 4.289442 3.639321 2.497334 5.052205 3.951575 0.000000 1.876669 1.884682 2.405330 2.472424 4.773220 5.178888 4.749008 3.870195 5.911258 5.205070 1.536534 0.000000 6.127617 6.474689 4.637606 3.437038 1.112783 2.169074 2.172608 2.138145 2.828124 2.797069 4.423809 5.759643 0.000000 4.348079 4.768050 4.824571 2.805785 2.189230 1.110211 2.789218 2.881269 2.188598 4.276858 3.908197 4.507584 3.090270 0.000000 5.825827 6.475799 5.840419 4.077710 2.166539 1.108025 2.713856 3.521275 2.171230 4.128629 5.190212 6.048305 2.494207 1.765217 0.000000 3.536960 5.184552 3.437553 2.795704 2.184183 2.826013 1.108966 2.833757 4.289527 2.182029 3.107408 3.949424 3.089410 2.606019 3.105426 0.000000 5.252480 6.752786 4.887395 4.079750 2.166066 2.680973 1.108946 3.518908 4.133104 2.177317 4.678822 5.670644 2.527041 2.991646 2.369188 1.772916 0.000000 5.018924 4.999429 2.445856 2.079870 2.197593 3.538742 2.797829 1.102284 4.134260 2.774139 2.544368 4.069688 2.487315 3.872440 4.346548 3.142146 3.821414 0.000000 5.512225 4.754227 3.714853 2.107169 2.193995 2.842854 3.532468 1.106013 2.788879 4.113489 3.232881 4.495831 2.437819 3.279113 3.833818 3.860002 4.342058 1.782782 0.000000 6.030135 5.083436 5.494532 3.253162 2.954740 2.217776 4.385025 2.877425 1.106192 5.526585 4.610294 5.408040 3.281077 2.556738 3.111012 4.580433 4.788688 3.903339 2.297081 0.000000 7.149710 6.701654 6.329431 4.345729 2.858211 2.199810 4.269226 3.433605 1.106487 5.322081 5.680770 6.711493 2.619621 3.114064 2.560222 4.831674 4.372645 4.274289 2.950313 1.784345 0.000000 6.695329 6.237003 6.773937 4.524039 3.563181 2.196040 4.744460 4.156110 1.105178 6.103144 5.858690 6.527658 3.810191 2.545171 2.480013 4.962609 4.742456 5.197076 3.840341 1.779445 1.785442 0.000000 6.277582 7.434685 4.339261 4.458424 2.843047 4.235984 2.201213 3.467233 5.309924 1.107088 4.749206 6.114763 2.575802 4.798502 4.316159 3.109988 2.576953 3.005897 4.233229 5.690704 5.187189 6.239078 0.000000 5.389766 7.230245 4.156225 4.645653 3.554846 4.734293 2.192744 4.176992 6.102159 1.105368 4.592093 5.662472 3.782349 4.933256 4.743911 2.548933 2.475099 3.810838 5.181410 6.482188 6.256603 6.911084 1.785500 0.000000 4.885388 6.087166 2.653146 3.409856 2.949433 4.392788 2.206812 2.908111 5.528477 1.104465 3.264854 4.576833 3.245447 4.605517 4.799215 2.519874 3.106364 2.253040 3.889541 5.627772 5.692108 6.488283 1.794033 1.778665 0.000000 3.379455 2.641712 3.232138 1.023498 2.941210 2.949003 3.649107 2.164370 3.371636 4.614677 2.058709 2.583705 3.894789 2.437532 3.980769 3.226191 4.457145 3.000119 2.481211 2.831049 4.209049 4.013348 5.261080 5.402441 4.340178 0.000000 2.428138 2.440187 2.543394 3.366613 5.654942 6.203376 5.527917 4.657866 6.936929 5.740349 2.177968 1.095386 6.583615 5.575820 7.065157 4.746525 6.485851 4.645783 5.275972 6.396883 7.687815 7.591993 6.650223 6.112993 4.972891 3.606812 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8231216 0.4109539 0.3493851</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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 29215 LenC2= 5603 LenP2D= 18149.</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= 166 RedAO= T EigKep= 3.03D-03 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27.</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">-1362.86863700352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.53590319334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.332733810182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.99287908825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.456975894916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.94494568060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047933407653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.14694945247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202003771868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17574477521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028795322747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17820928921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002464514000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17830275330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093464089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17830836325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005609948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17852854497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220181714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17852883531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17852872793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000107383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17852894265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17852898143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17852898201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17852898210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.17852898209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1363.17852898</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">1.358998643429e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.142101090010e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.458121063546e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   939524096 MDV=   843350242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843350242 LenY=   843322245</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=  13861 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.08227178e+00 -1.17898562e+00 -2.88184107e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038065972 0.028021818 0.007096126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019379885 -0.013569605 -0.046452884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006207663 0.050173321 0.045422661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006361018 0.012297120 0.003226055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676136 0.002835437 -0.004611237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004337947 0.001814333 -0.001552703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001511854 0.001904533 -0.001905164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001296269 -0.004720800 0.014625495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002765961 -0.006233644 -0.002474246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009036035 0.005301988 0.002896529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013559168 -0.055183188 -0.029498238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002982894 -0.024313922 0.028218777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004062636 -0.001819156 -0.002815426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002444202 -0.000175392 -0.001744433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050672 0.000383383 0.001182593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000460171 -0.001300719 -0.000292031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001155215 -0.001562753 0.000501095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002241649 -0.007571852 -0.008376231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000608946 0.004658606 -0.001520077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003358532 -0.003954225 0.003431972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004284553 0.002953677 0.003588734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002018222 -0.004321900 -0.003762727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007356249 0.001013821 0.004171958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000864641 0.005524744 -0.003187696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287769 0.000386453 0.000332986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005011165 -0.002416484 -0.003299580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005607220 0.009874405 -0.003202303</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055183188</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014236862</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">-1363.20287958347</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20291086190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031278430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20309269660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181834695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20309224966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000446937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20309293198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000682322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20309315274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20309328649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20309329169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20309329175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20309329174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1363.20309329</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.358343961258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.096385251809e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.435607968219e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   939524096 MDV=   843350242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843350242 LenY=   843322245</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=  13861 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="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-100.723207 -100.719672 -18.759886 -14.048391 -10.032672 -10.029796 -9.941074 -9.911484 -9.902167 -9.894441 -9.891564 -9.875539 -9.201846 -9.198175 -7.027713 -7.024509 -7.013953 -7.013774 -7.010259 -7.009677 -0.972250 -0.869448 -0.824005 -0.759952 -0.743484 -0.681533 -0.670805 -0.632645 -0.599940 -0.556380 -0.538595 -0.519965 -0.477439 -0.444490 -0.438072 -0.420940 -0.414223 -0.407736 -0.388194 -0.371546 -0.365228 -0.355596 -0.351844 -0.342275 -0.338457 -0.312372 -0.303049 -0.297981 -0.291913 -0.286676 -0.285626 -0.281369 -0.276375 -0.275149 -0.234038 -0.228925 -0.086244 -0.072832 0.014068 0.038621 0.078284 0.087914 0.095946 0.104135 0.116785 0.123995 0.125746 0.136711 0.139181 0.146547 0.151313 0.157244 0.158902 0.167153 0.177198 0.195170 0.197214 0.200699 0.211179 0.216464 0.234080 0.245621 0.253426 0.267076 0.268273 0.286251 0.296366 0.298848 0.302758 0.318832 0.335594 0.347282 0.353899 0.370771 0.378308 0.381812 0.405209 0.415385 0.438017 0.445096 0.475196 0.482838 0.492947 0.501258 0.512502 0.557721 0.569209 0.572329 0.586999 0.602056 0.636738 0.651756 0.686773 0.696099 0.712197 0.731107 0.761348 0.781523 0.798761 0.820489 0.862522 0.870008 0.907048 0.927742 0.941538 0.982100 1.002228 1.013678 1.036621 1.042536 1.068899 1.072798 1.085500 1.104264 1.116310 1.136967 1.145128 1.175861 1.196990 1.212646 1.218968 1.294606 1.328550 1.430715 1.467148 1.684533 5.854644 5.876441 5.879454 5.887124 5.891462 5.907296 8.608699 8.675914 22.361539 22.465959 22.529785 22.587505 22.597169 22.647027 22.660916 22.672483 31.463280 41.536237 217.483930 217.548394</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="166">137.017029 137.017045 29.117488 22.045514 15.957847 15.957778 15.958107 15.959157 15.958361 15.957524 15.958339 15.957272 21.398331 21.398513 20.479563 20.479117 20.497617 20.497685 20.497827 20.498466 2.452265 2.124365 2.383398 3.164741 1.425486 1.381772 1.803458 1.922386 1.458827 1.580563 1.415457 1.290213 1.449101 1.206896 1.780042 1.462174 1.077638 1.591654 1.031442 2.021931 1.462365 1.246013 1.350978 1.277874 1.138582 1.196475 2.159472 1.261310 2.244113 1.553729 1.299849 1.954517 1.652168 2.323111 1.994255 2.424785 2.488915 2.754914 2.375843 1.322963 1.309995 1.161413 1.171550 1.332003 1.109451 1.244982 1.139103 1.076790 1.466445 1.180480 1.480654 1.043287 1.216339 1.146420 1.058081 1.249610 1.040456 1.374629 1.371869 1.317409 1.346698 1.549850 1.288901 1.442853 1.329876 1.523170 1.806961 1.256794 1.597584 1.826237 1.641616 1.646679 2.028009 1.961862 2.562621 2.408270 1.758426 2.459978 1.958875 2.330988 2.689249 2.571361 2.419012 2.038375 2.119704 2.103895 3.150820 2.173238 2.999024 2.014265 2.553613 2.622810 2.931575 2.956148 2.931101 2.920773 2.879043 2.320542 2.749837 2.844319 3.003576 2.927562 3.074389 3.147125 3.044008 3.116775 3.176243 2.990104 3.076332 2.833927 2.966412 2.727245 2.727302 2.681351 2.555933 2.820331 2.698484 2.849171 2.620989 2.869020 2.694286 2.887423 2.690990 2.842606 3.576511 5.087151 16.522037 16.551699 16.522789 16.523229 16.518309 16.575433 34.763011 34.761664 57.409880 57.416076 57.382997 57.401313 57.406903 57.393188 57.382796 57.373262 80.073589 105.844995 561.693347 561.762969</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.358343961258D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2288.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 21:02:43 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.126475 0.066300 -0.199517 -0.346432 0.030098 -0.391963 -0.378133 -0.478376 -0.722487 -0.744291 0.382775 -0.822181 0.186578 0.183888 0.212171 0.200182 0.198183 0.267716 0.226386 0.217788 0.220631 0.224669 0.204812 0.217976 0.276685 0.300905 0.339164</array>
                     </list>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">0.74386 1.22399 0.97457 1.01165 1.09138 0.91980 1.80336 1.79742 1.78591 0.22751 0.22792 0.22902 0.92852 0.85343 0.70482 0.97312 0.84583 0.63097 0.74386 1.22399 0.97449 1.01176 1.08845 0.92190 1.80281 1.78187 1.80218 0.22758 0.22938 0.22744 0.92070 0.65277 0.91506 0.97827 0.54634 0.95191 1.13255 0.85914 0.97607 0.86665 1.27742 1.03666 1.05258 0.43448 0.29988 0.31288 1.15915 0.83118 0.82663 0.69347 0.97213 1.06504 1.07597 0.10036 0.27805 0.31095 1.17438 0.81412 0.72659 0.55560 0.87184 0.86244 0.86620 0.06863 -0.00040 0.03692 1.17430 0.81425 0.72261 0.62539 0.90747 0.86503 0.87993 0.19295 0.07237 0.14472 1.17430 0.81424 0.72296 0.62911 0.91751 0.85304 0.88270 0.16302 0.07459 0.13693 1.17431 0.81421 0.72935 0.67409 0.80121 0.94808 0.88864 0.06480 0.22799 0.14120 1.17425 0.81436 0.72328 0.69298 0.90812 0.88012 0.91516 0.21953 0.15956 0.22500 1.17424 0.81436 0.72215 0.70026 0.92496 0.89182 0.89107 0.23029 0.18936 0.18673 1.17451 0.81426 0.79217 0.17847 0.86436 0.81521 0.81676 0.01641 0.08937 0.06125 1.17474 0.81368 0.73241 0.98188 0.99032 0.70713 0.77177 0.26992 0.11953 0.13954 0.51383 0.29860 0.51385 0.28762 0.51380 0.27605 0.51238 0.28039 0.51423 0.29319 0.50937 0.22758 0.51505 0.24883 0.51386 0.27333 0.51027 0.27226 0.51030 0.26580 0.51087 0.28760 0.51071 0.27283 0.50965 0.23254 0.48952 0.19003 0.50231 0.13934</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.026915 -0.000751 -0.248320 -0.312938 0.023678 -0.399017 -0.368414 -0.463885 -0.712377 -0.725220 0.377233 -0.700918 0.187572 0.198531 0.210152 0.207226 0.192579 0.263053 0.236121 0.212819 0.217465 0.223902 0.201531 0.216456 0.257806 0.320449 0.358351</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11125849e+00 -6.21806103e-01 -1.49833487e-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">2.8245 -1.5805 -0.3808</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2590</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.7717 -89.9834 -92.3164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0937 0.2565 -2.5857</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5855 -0.6262 -2.9592 -0.0937 0.2565 -2.5857</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.9224 74.3970 78.8011 23.4446 26.1038 31.3262 27.3533 22.9621 23.2650 6.2572</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2513.4364 -1289.0678 -707.4678 -180.4913 -198.5781 -179.3129 -122.7683 -173.0932 -129.4403 -678.6823 -568.8595 -336.2300 -51.2473 -62.1406 -60.3863</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">-1363.2030933</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.139E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.703E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.6657061,-0.4655853,-2.2001208,-0.0696509,0.1907218,-1.9224351</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H15Cl2N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1112585 -0.6218061 -0.1498335</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.356597"
                        y3="0.29326074"
                        z3="-2.08567157">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012270 -0.000064176 0.000097130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000037961 -0.000074199 0.000039521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028763 0.000013959 0.000003983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020923 -0.000043772 -0.000047260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004100 -0.000018709 0.000001166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000034429 -0.000006150 -0.000014165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000803 0.000032482 0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013127 0.000006184 -0.000023707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020985 0.000015001 0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007429 -0.000005801 0.000001771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000072613 -0.000021319 0.000142664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032266 0.000251854 -0.000226300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014970 0.000006586 -0.000001943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010556 -0.000002618 0.000010959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009130 -0.000008682 0.000002443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009164 -0.000001897 0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002449 -0.000000676 0.000000872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000894 0.000009395 0.000019449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006201 -0.000015976 -0.000024520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018921 -0.000008277 0.000015677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011712 -0.000011004 0.000004546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003961 -0.000002594 -0.000003232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006973 -0.000007285 -0.000004662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010347 0.000001264 -0.000004947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011326 -0.000007096 -0.000009843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016419 -0.000007979 0.000003064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007915 -0.000028514 0.000017295</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.5796199"
                        y3="-2.4589692"
                        z3="-0.72918566"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.57205403"
                        y3="0.75154719"
                        z3="1.31857032"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.15318659"
                        y3="-0.81111511"
                        z3="0.2939761"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.16227226"
                        y3="0.20489464"
                        z3="0.16114855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.64403918"
                        y3="-0.72383846"
                        z3="-0.98840665"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.71494299"
                        y3="1.58138471"
                        z3="-0.40189149"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.06709475"
                        y3="-0.45834076"
                        z3="1.04389295"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2156807"
                        y3="-2.08659609"
                        z3="-0.53660074"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40791011"
                        y3="2.65061646"
                        z3="0.67007808"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.34887253"
                        y3="-0.17403103"
                        z3="0.47913678"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50427534"
                        y3="-0.59801132"
                        z3="-0.44076672"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.02565347"
                        y3="0.37534013"
                        z3="0.84218259"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.81252326"
                        y3="-0.88178871"
                        z3="-1.70687803"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.42567961"
                        y3="-0.18110226"
                        z3="-1.55602936"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.82496862"
                        y3="1.43805989"
                        z3="-1.04780916"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.52129736"
                        y3="1.9531934"
                        z3="-1.06620471"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.75672676"
                        y3="0.22600145"
                        z3="1.85035265"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.46790977"
                        y3="-1.37436729"
                        z3="1.51665883"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.45204951"
                        y3="-2.72748119"
                        z3="-0.05723168"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.03923205"
                        y3="-1.95046509"
                        z3="0.18972168"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.61843562"
                        y3="-2.64860777"
                        z3="-1.39877764"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.26339613"
                        y3="2.78052072"
                        z3="1.36066591"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.20884822"
                        y3="3.62931656"
                        z3="0.19641333"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.51534712"
                        y3="2.38834595"
                        z3="1.26538305"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.1136625"
                        y3="-1.57644346"
                        z3="-0.38444714"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.46723962"
                        y3="-0.3026251"
                        z3="-0.01028127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.99769999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15Cl2NO/c1-3-6(4-2)5-11-8(12)7(9)10/h6-7,11H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,5,12,11,1,2,4,3/E:(1,2)(3,4)(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s3s4;s1s2s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225527</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H15Cl2NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.3566"
                        y3="0.29326"
                        z3="-2.08567"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.57962"
                        y3="-2.45897"
                        z3="-0.72919"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.57205"
                        y3="0.75155"
                        z3="1.31857"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.15319"
                        y3="-0.81112"
                        z3="0.29398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.16227"
                        y3="0.2049"
                        z3="0.16115"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.64404"
                        y3="-0.72384"
                        z3="-0.98841"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.71494"
                        y3="1.58139"
                        z3="-0.40189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0671"
                        y3="-0.45834"
                        z3="1.04389"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21568"
                        y3="-2.0866"
                        z3="-0.5366"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40791"
                        y3="2.65062"
                        z3="0.67008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.34887"
                        y3="-0.17403"
                        z3="0.47914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50428"
                        y3="-0.59801"
                        z3="-0.44077"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.02565"
                        y3="0.37534"
                        z3="0.84218"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.81252"
                        y3="-0.88179"
                        z3="-1.70688"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.42568"
                        y3="-0.1811"
                        z3="-1.55603"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.82497"
                        y3="1.43806"
                        z3="-1.04781"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5213"
                        y3="1.95319"
                        z3="-1.06621"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.75673"
                        y3="0.2260"
                        z3="1.85035"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.46791"
                        y3="-1.37437"
                        z3="1.51666"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.45205"
                        y3="-2.72748"
                        z3="-0.05723"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.03923"
                        y3="-1.95047"
                        z3="0.18972"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.61844"
                        y3="-2.64861"
                        z3="-1.39878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2634"
                        y3="2.78052"
                        z3="1.36067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.20885"
                        y3="3.62932"
                        z3="0.19641"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.51535"
                        y3="2.38835"
                        z3="1.26538"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.11366"
                        y3="-1.57644"
                        z3="-0.38445"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.46724"
                        y3="-0.30263"
                        z3="-0.01028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C8H15Cl2NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.99769999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H15Cl2NO/c1-3-6(4-2)5-11-8(12)7(9)10/h6-7,11H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,5,12,11,1,2,4,3/E:(1,2)(3,4)(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s3s4;s1s2s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;/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-30398.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=000225527-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225527</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000486 0.000098 0.129599 0.031229</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.815268e-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">939.2302281808</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.356597"
                                 y3="0.293261"
                                 z3="-2.085672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.57962"
                                 y3="-2.458969"
                                 z3="-0.729186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.572054"
                                 y3="0.751547"
                                 z3="1.31857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.153187"
                                 y3="-0.811115"
                                 z3="0.293976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.162272"
                                 y3="0.204895"
                                 z3="0.161149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.644039"
                                 y3="-0.723838"
                                 z3="-0.988407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.714943"
                                 y3="1.581385"
                                 z3="-0.401891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.067095"
                                 y3="-0.458341"
                                 z3="1.043893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.215681"
                                 y3="-2.086596"
                                 z3="-0.536601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.40791"
                                 y3="2.650616"
                                 z3="0.670078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.348873"
                                 y3="-0.174031"
                                 z3="0.479137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.504275"
                                 y3="-0.598011"
                                 z3="-0.440767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.025653"
                                 y3="0.37534"
                                 z3="0.842183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.812523"
                                 y3="-0.881789"
                                 z3="-1.706878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.42568"
                                 y3="-0.181102"
                                 z3="-1.556029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.824969"
                                 y3="1.43806"
                                 z3="-1.047809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.521297"
                                 y3="1.953193"
                                 z3="-1.066205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.756727"
                                 y3="0.226001"
                                 z3="1.850353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.46791"
                                 y3="-1.374367"
                                 z3="1.516659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.45205"
                                 y3="-2.727481"
                                 z3="-0.057232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.039232"
                                 y3="-1.950465"
                                 z3="0.189722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.618436"
                                 y3="-2.648608"
                                 z3="-1.398778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.263396"
                                 y3="2.780521"
                                 z3="1.360666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.208848"
                                 y3="3.629317"
                                 z3="0.196413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.515347"
                                 y3="2.388346"
                                 z3="1.265383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.113663"
                                 y3="-1.576443"
                                 z3="-0.384447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.46724"
                                 y3="-0.302625"
                                 z3="-0.010281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.99769999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15Cl2NO/c1-3-6(4-2)5-11-8(12)7(9)10/h6-7,11H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,5,12,11,1,2,4,3/E:(1,2)(3,4)(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s3s4;s1s2s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.076453 0.000000 3.523407 3.939024 0.000000 3.425987 3.106422 2.346250 0.000000 5.047394 5.511298 3.947612 2.532049 0.000000 5.219659 5.510398 5.027360 3.078408 1.554388 0.000000 4.590405 5.905494 3.801706 3.114193 1.553011 2.553678 0.000000 4.699016 4.521598 2.916228 1.475098 1.555163 2.586017 2.582727 0.000000 6.254088 5.810444 5.866781 3.696753 2.616765 1.545320 3.965406 3.124996 0.000000 5.227121 6.630701 3.592658 3.816026 2.609525 3.957970 1.544876 3.149842 5.212033 0.000000 2.795016 2.862818 1.269312 1.367416 3.545820 4.289443 3.639322 2.497335 5.052206 3.951575 0.000000 1.876669 1.884682 2.405329 2.472423 4.773219 5.178888 4.749008 3.870195 5.911258 5.205069 1.536534 0.000000 6.127617 6.474689 4.637606 3.437038 1.112783 2.169074 2.172608 2.138144 2.828124 2.797069 4.423809 5.759642 0.000000 4.348079 4.768050 4.824571 2.805785 2.189231 1.110211 2.789218 2.881269 2.188598 4.276858 3.908197 4.507584 3.090270 0.000000 5.825828 6.475799 5.840419 4.077711 2.166540 1.108025 2.713856 3.521275 2.171230 4.128629 5.190213 6.048305 2.494207 1.765218 0.000000 3.536960 5.184552 3.437553 2.795705 2.184183 2.826013 1.108966 2.833757 4.289526 2.182028 3.107409 3.949424 3.089410 2.606019 3.105426 0.000000 5.252479 6.752785 4.887395 4.079749 2.166066 2.680972 1.108946 3.518908 4.133104 2.177317 4.678822 5.670643 2.527042 2.991646 2.369188 1.772915 0.000000 5.018924 4.999430 2.445856 2.079871 2.197592 3.538743 2.797829 1.102284 4.134260 2.774139 2.544368 4.069688 2.487315 3.872441 4.346548 3.142147 3.821415 0.000000 5.512225 4.754228 3.714853 2.107169 2.193995 2.842855 3.532468 1.106013 2.788880 4.113488 3.232882 4.495831 2.437818 3.279113 3.833817 3.860002 4.342058 1.782782 0.000000 6.030136 5.083436 5.494532 3.253162 2.954740 2.217776 4.385025 2.877425 1.106192 5.526584 4.610294 5.408040 3.281077 2.556737 3.111012 4.580433 4.788688 3.903339 2.297081 0.000000 7.149710 6.701654 6.329431 4.345729 2.858211 2.199810 4.269226 3.433605 1.106487 5.322081 5.680771 6.711493 2.619621 3.114064 2.560222 4.831674 4.372645 4.274288 2.950313 1.784345 0.000000 6.695329 6.237004 6.773937 4.524040 3.563182 2.196040 4.744461 4.156110 1.105178 6.103144 5.858691 6.527658 3.810192 2.545171 2.480014 4.962609 4.742456 5.197077 3.840342 1.779445 1.785443 0.000000 6.277583 7.434685 4.339261 4.458425 2.843047 4.235985 2.201212 3.467234 5.309924 1.107088 4.749206 6.114763 2.575802 4.798503 4.316159 3.109988 2.576953 3.005897 4.233229 5.690704 5.187189 6.239079 0.000000 5.389766 7.230245 4.156226 4.645653 3.554846 4.734293 2.192744 4.176992 6.102159 1.105369 4.592094 5.662471 3.782349 4.933256 4.743911 2.548933 2.475100 3.810839 5.181411 6.482189 6.256603 6.911085 1.785500 0.000000 4.885388 6.087166 2.653146 3.409856 2.949433 4.392788 2.206812 2.908111 5.528477 1.104465 3.264854 4.576832 3.245447 4.605517 4.799215 2.519874 3.106364 2.253040 3.889540 5.627772 5.692108 6.488283 1.794033 1.778665 0.000000 3.379454 2.641712 3.232137 1.023497 2.941211 2.949004 3.649107 2.164370 3.371637 4.614676 2.058708 2.583704 3.894789 2.437532 3.980770 3.226191 4.457145 3.000119 2.481212 2.831050 4.209050 4.013349 5.261080 5.402441 4.340178 0.000000 2.428138 2.440187 2.543394 3.366613 5.654942 6.203377 5.527918 4.657867 6.936930 5.740349 2.177968 1.095387 6.583615 5.575820 7.065158 4.746526 6.485851 4.645783 5.275972 6.396884 7.687815 7.591993 6.650224 6.112993 4.972891 3.606812 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H15Cl2NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.231822"
                                 y3="-0.835848"
                                 z3="1.557124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.857807"
                                 y3="1.479083"
                                 z3="-0.369999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.755533"
                                 y3="-1.640042"
                                 z3="-1.539364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.037076"
                                 y3="0.399645"
                                 z3="-0.692997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.464757"
                                 y3="0.086511"
                                 z3="-0.045246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.492876"
                                 y3="1.293397"
                                 z3="0.933917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.265784"
                                 y3="-1.242265"
                                 z3="0.733604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.421617"
                                 y3="0.267417"
                                 z3="-1.184397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7935"
                                 y3="2.661837"
                                 z3="0.281989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.423895"
                                 y3="-2.521688"
                                 z3="-0.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.916957"
                                 y3="-0.559183"
                                 z3="-0.893733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.287557"
                                 y3="-0.312858"
                                 z3="-0.244337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.452707"
                                 y3="0.042204"
                                 z3="-0.555419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.531512"
                                 y3="1.340896"
                                 z3="1.487171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.265338"
                                 y3="1.087882"
                                 z3="1.701242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.265348"
                                 y3="-1.236854"
                                 z3="1.212044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.003289"
                                 y3="-1.262619"
                                 z3="1.561513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.436085"
                                 y3="-0.602861"
                                 z3="-1.860738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.670194"
                                 y3="1.162823"
                                 z3="-1.784165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.998665"
                                 y3="2.980305"
                                 z3="-0.418351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.743464"
                                 y3="2.63151"
                                 z3="-0.284545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.886344"
                                 y3="3.45076"
                                 z3="1.050363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.396335"
                                 y3="-2.531361"
                                 z3="-0.646767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.382592"
                                 y3="-3.421712"
                                 z3="0.522682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.617892"
                                 y3="-2.616632"
                                 z3="-0.866824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.231858"
                                 y3="1.25144"
                                 z3="-0.19333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.056982"
                                 y3="-0.92696"
                                 z3="-0.724687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H15Cl2NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.99769999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H15Cl2NO/c1-3-6(4-2)5-11-8(12)7(9)10/h6-7,11H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,8,5,12,11,1,2,4,3/E:(1,2)(3,4)(9,10)/CRV:8.3,12.1/rA:27ClClO1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s5;s6;s7;s3s4;s1s2s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8231216 0.4109538 0.3493851</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= 6105 NPrTT= 29215 LenC2= 5603 LenP2D= 18149.</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= 166 RedAO= T EigKep= 3.03D-03 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27.</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">-1362.89369159010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.23738204832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.656309541780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1362.93639639973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.699014351405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.18710432121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250707921479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.19598640606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008882084855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20148070617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005494300107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20248256412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001001857954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20269450551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211941393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20287741707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182911555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20291106233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033645263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20291230802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001245689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20294307475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030766733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20294330640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20294302289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000283519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20294336073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20294337631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20294337644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1363.20294337645</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">-1363.20294337647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1363.20294338</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.358344596303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.096386240242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.435608472382e+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=98502779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103540 IEndB=      103540 NGot=   402653184 MDV=   306479054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479054 LenY=   306451057</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=  13861 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652744 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=98407241.</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= 13861 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.33D-15 1.19D-09 XBig12= 1.79D+02 5.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.33D-15 1.19D-09 XBig12= 1.18D+02 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.33D-15 1.19D-09 XBig12= 4.14D-01 6.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.33D-15 1.19D-09 XBig12= 1.29D-04 9.81D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 7.33D-15 1.19D-09 XBig12= 1.14D-08 8.29D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.33D-15 1.19D-09 XBig12= 6.13D-13 6.72D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 370 with 84 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 114.70 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">118.840 -1.841 123.810 -0.954 -1.170 101.452</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">172.972 -4.216 225.910 -2.377 7.445 184.336</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">PT1076.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 21:08:55 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-100.72319 -100.71966 -18.75989 -14.04839 -10.03267 -10.02979 -9.94105 -9.91147 -9.90216 -9.89444 -9.89156 -9.87554 -9.20183 -9.19816 -7.02769 -7.02450 -7.01393 -7.01375 -7.01025 -7.00966 -0.97225 -0.86945 -0.82400 -0.75994 -0.74348 -0.68153 -0.67080 -0.63264 -0.59994 -0.55638 -0.53860 -0.51997 -0.47744 -0.44448 -0.43807 -0.42093 -0.41421 -0.40773 -0.38819 -0.37155 -0.36523 -0.35560 -0.35184 -0.34228 -0.33846 -0.31237 -0.30303 -0.29798 -0.29190 -0.28667 -0.28563 -0.28136 -0.27637 -0.27514 -0.23404 -0.22892</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.08624 -0.07283 0.01407 0.03862 0.07829 0.08792 0.09595 0.10415 0.11678 0.12398 0.12575 0.13673 0.13918 0.14652 0.15133 0.15725 0.15891 0.16716 0.17720 0.19517 0.19719 0.20070 0.21118 0.21644 0.23409 0.24563 0.25343 0.26711 0.26829 0.28630 0.29638 0.29888 0.30277 0.31886 0.33559 0.34730 0.35392 0.37077 0.37832 0.38182 0.40520 0.41540 0.43807 0.44513 0.47521 0.48284 0.49295 0.50127 0.51253 0.55775 0.56919 0.57236 0.58704 0.60210 0.63677 0.65178 0.68682 0.69611 0.71223 0.73112 0.76135 0.78158 0.79877 0.82049 0.86253 0.87002 0.90705 0.92772 0.94154 0.98211 1.00223 1.01367 1.03664 1.04253 1.06890 1.07280 1.08550 1.10428 1.11631 1.13694 1.14513 1.17584 1.19699 1.21264 1.21897 1.29457 1.32854 1.43073 1.46718 1.68455 5.85466 5.87644 5.87947 5.88714 5.89149 5.90730 8.60871 8.67592 22.36154 22.46597 22.52979 22.58751 22.59717 22.64703 22.66092 22.67249 31.46328 41.53624 217.48395 217.54841</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O N C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.026896 -0.000802 -0.248341 -0.313013 0.023804 -0.399326 -0.368262 -0.463496 -0.712210 -0.725274 0.377298 -0.700872 0.187540 0.198555 0.210189 0.207169 0.192541 0.262985 0.236010 0.212779 0.217417 0.223871 0.201543 0.216452 0.257786 0.320428 0.358334</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.026896 -0.000802 -0.248341 0.007415 0.211344 0.009417 0.031448 0.035499 -0.058144 -0.049493 0.377298 -0.342537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.83677901e-01 9.15338303e-01 1.58856461e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.18840244e+02 -1.84110792e+00 1.23810100e+02 -9.53910861e-01 -1.16977524e+00 1.01451544e+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">-23.0626 -15.1076 -7.5209 0.0028 0.0035 0.0040 8.9307 31.7151 42.6462</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">4.6587 31.3848 42.4935 55.6946 78.3829 95.3199 138.2391 173.4826 185.3412 211.2865 226.7235 240.4437 256.2810 289.4608 349.0808 380.0963 389.3856 447.3400 527.0979 584.1929 628.6145 647.8857 684.3732 742.8169 755.7950 762.5983 821.7791 850.4680 902.5938 948.1126 978.5474 1024.0280 1043.1393 1045.9759 1071.0593 1127.9774 1133.3078 1165.6264 1184.4845 1200.7343 1233.9050 1240.3093 1253.1869 1269.5277 1273.4728 1328.1260 1344.7972 1348.0679 1362.7453 1391.4481 1394.7167 1464.1035 1465.5587 1474.6235 1477.1010 1482.5280 1485.9481 1498.3196 1508.1887 1625.4295 2949.1286 2964.7940 2971.4872 2972.2058 2973.2875 3013.0452 3014.1126 3022.9979 3063.5579 3067.4239 3073.2041 3077.2181 3089.2746 3165.4002 3523.0103</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">6.8431 4.8204 6.0405 4.2888 2.3047 1.8623 4.1122 1.9033 2.7028 2.6773 3.1969 1.4479 6.0720 2.9061 2.4595 10.3053 3.4653 2.0659 2.2750 2.8065 3.0963 2.1161 5.5636 6.0677 1.4909 1.6453 1.5707 1.8888 2.6983 1.8310 1.3966 2.4632 2.3689 1.5010 3.1464 1.9385 2.1858 2.6293 1.0798 1.2703 1.3521 1.6307 1.2705 1.2159 1.2169 1.3963 1.3744 1.6521 1.2988 1.2101 1.2048 1.0724 1.0704 1.0684 1.0496 1.0761 1.0690 1.0561 1.7461 8.0390 1.0813 1.0607 1.0596 1.0373 1.0390 1.0686 1.0986 1.0977 1.0998 1.0989 1.0988 1.1004 1.0975 1.0897 1.0772</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0001 0.0028 0.0064 0.0078 0.0083 0.0100 0.0463 0.0338 0.0547 0.0704 0.0968 0.0493 0.2350 0.1435 0.1766 0.8772 0.3096 0.2436 0.3724 0.5643 0.7209 0.5233 1.5353 1.9726 0.5018 0.5637 0.6250 0.8049 1.2951 0.9697 0.7879 1.5219 1.5187 0.9676 2.1266 1.4532 1.6541 2.1048 0.8926 1.0791 1.2129 1.4780 1.1756 1.1546 1.1627 1.4511 1.4644 1.7689 1.4211 1.3805 1.3808 1.3544 1.3546 1.3688 1.3493 1.3935 1.3907 1.3969 2.3401 12.5138 5.5407 5.4935 5.5122 5.3987 5.4118 5.7156 5.8805 5.9104 6.0813 6.0922 6.1144 6.1395 6.1711 6.4328 7.8774</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0765 1.5643 0.2878 6.5260 0.2224 0.2000 1.7827 1.4908 0.3151 2.4580 1.9934 0.0317 13.8954 0.1836 5.1508 4.7723 0.2842 1.5592 46.6205 20.0992 108.4494 44.5618 66.6217 46.0274 3.9132 12.1850 0.4391 12.8708 3.3742 4.7949 11.2671 0.6190 5.1584 7.6110 0.1460 2.2005 11.4935 1.9044 13.3489 9.9258 5.7006 9.3064 1.8794 31.9647 9.5184 0.2990 2.5786 4.8189 2.8615 20.0631 16.4425 16.1581 4.2429 0.0710 1.6719 50.8486 4.3690 24.6250 152.2595 214.1205 12.1822 7.0498 73.1567 35.7284 17.9966 41.6805 0.8276 49.0418 63.7519 54.2529 42.2051 40.3491 2.6091 0.6489 27.3811</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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