<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.2660"
                        y3="-2.5235"
                        z3="-0.9026"/>
                  <atom elementType="O" id="a2" x3="2.3367" y3="0.9680" z3="0.1284"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.9759"
                        y3="0.2496"
                        z3="-0.2010"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6686"
                        y3="-0.7408"
                        z3="0.3345"/>
                  <atom elementType="C" id="a5" x3="1.0287" y3="0.5870" z3="0.1047"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6752"
                        y3="-1.1138"
                        z3="0.3066"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6588"
                        y3="-0.1589"
                        z3="0.0490"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0451"
                        y3="1.5418"
                        z3="-0.1529"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2987"
                        y3="1.1689"
                        z3="-0.1806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7085"
                        y3="-1.7758"
                        z3="0.6106"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0599"
                        y3="-0.5474"
                        z3="0.0202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6148"
                        y3="2.3450"
                        z3="-0.1170"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.9544"
                        y3="-2.1500"
                        z3="0.4842"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.2494"
                        y3="2.5902"
                        z3="-0.3402"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3130"
                        y3="-2.5710"
                        z3="1.2517"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.5775"
                        y3="-1.3570"
                        z3="1.1282"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.0490"
                        y3="1.9290"
                        z3="-0.3831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2829"
                        y3="-1.6114"
                        z3="0.2089"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1815"
                        y3="2.9887"
                        z3="0.6561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3141"
                        y3="2.6442"
                        z3="-1.1268"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7014"
                        y3="2.4688"
                        z3="-0.0601"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</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/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,8,6,10,11,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2s4;s4;s6;s5;s7s8;s1s4;s3s7;s2;s6;s8;s10;s10;s9;s11;s12;s12;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-29849.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=000104237.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">10 5 12 11 5 6 10 8 7 13 9 11 9 14 17 15 16 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7775 1.3626 1.4261 1.2342 1.3948 1.3949 1.4929 1.3948 1.3949 1.0878 1.3948 1.4542 1.3949 1.0844 1.0871 1.0953 1.0947 1.1034 1.0953 1.0953 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">5 5 5 6 2 2 4 4 4 7 6 6 9 5 5 9 7 7 8 1 1 1 4 4 15 3 3 7 2 2 2 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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="34">12 6 10 10 4 8 8 7 13 13 9 11 11 9 14 14 8 17 17 4 15 16 15 16 16 7 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">117.0138 119.9983 120.7035 119.2981 120.7403 119.2585 120.0012 119.9976 119.9168 120.0855 120.0031 120.0104 119.9865 120.0027 124.1146 115.8827 119.9971 121.2055 118.7974 110.649 107.826 108.3276 111.1025 112.0331 106.7153 123.0999 120.2238 116.6763 111.6445 111.6468 107.0803 112.4317 106.8222 106.8239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">12 12 5 5 5 6 6 10 10 5 5 10 10 5 5 5 6 6 6 2 2 4 4 4 4 13 13 6 6 11 11 6 6 9 9 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 5 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">4 8 19 20 21 2 8 2 8 7 13 7 13 1 15 16 1 15 16 9 14 9 14 9 11 9 11 8 17 8 17 3 18 3 18 7 17 7 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-179.9996 -0.0043 63.4083 -63.402 -179.9985 179.9995 0.0043 -0.0564 179.9484 -0.0052 179.8888 -179.9501 -0.0561 -89.9392 150.319 31.0598 90.0053 -29.7366 -148.9957 -179.9894 -0.0011 0.0059 179.9942 -0.0041 -179.9836 -179.8979 0.1226 0.0143 -179.9928 179.9938 -0.0132 179.9537 -0.0285 -0.0258 179.992 -0.0152 179.9917 179.9956 0.0025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 22433 LenC2= 4138 LenP2D= 14270.</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= 146 RedAO= T EigKep= 4.93D-04 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 7 out of a maximum of 104</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="57">0.00846 0.01331 0.01371 0.01623 0.01913 0.02144 0.02154 0.02156 0.02157 0.02157 0.02157 0.02164 0.02173 0.04735 0.07268 0.07378 0.09870 0.10764 0.13704 0.14277 0.16000 0.16000 0.16000 0.16001 0.16031 0.16119 0.16132 0.18142 0.22102 0.22332 0.22396 0.23346 0.24053 0.24859 0.25010 0.25088 0.32408 0.33265 0.33801 0.34082 0.34205 0.34212 0.34305 0.34724 0.35079 0.35157 0.35907 0.38804 0.40419 0.42538 0.42901 0.45832 0.46484 0.47188 0.51101 0.56283 0.88621</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.23731276D-06.</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">0.00106581 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000435 0.00000428 0.00000428</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="94">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="94">3.63283 2.62916 2.77801 2.38452 2.70556 2.66211 2.82531 2.68568 2.68024 2.07478 2.68370 2.79433 2.65216 2.06610 2.07031 2.07577 2.07270 2.11643 2.09006 2.08922 2.07639 2.07132 2.06132 2.10343 2.11842 2.01230 2.16173 2.10914 2.12397 2.07497 2.08422 2.07922 2.09384 2.11012 2.08871 2.10558 2.08889 2.10399 2.06430 2.11489 1.93956 1.81109 1.80860 1.96736 1.97261 1.95129 2.17733 2.10347 2.00238 1.93924 1.93547 1.82933 1.92224 1.91851 1.91712 3.11709 -0.02939 1.08353 -1.06052 -3.12830 3.13730 0.00044 -0.00861 3.13772 -0.00160 3.13260 -3.13884 -0.00464 -1.54229 2.71626 0.48256 1.59484 -0.42980 -2.66349 -3.13677 0.00565 -0.00033 -3.14110 0.00262 -3.13852 -3.13155 0.01050 -0.00247 3.14019 3.13867 -0.00186 3.13458 -0.00498 -0.00655 3.13707 0.00136 -3.14133 -3.14106 -0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="94">0.00047 -0.00025 -0.00031 0.00037 0.00018 0.00027 0.00020 0.00027 0.00027 0.00007 0.00035 0.00038 0.00029 0.00017 0.00006 0.00011 0.00010 0.00020 0.00012 0.00011 0.00015 -0.00014 0.00001 0.00005 -0.00005 -0.00005 0.00004 0.00001 0.00005 -0.00009 0.00003 -0.00008 0.00004 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00007 0.00009 -0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00006 0.00008 -0.00015 0.00002 0.00003 0.00002 -0.00006 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00007 -0.00007 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="94">0.00066 0.00010 0.00031 0.00006 0.00014 -0.00003 -0.00021 -0.00003 0.00002 0.00003 0.00002 -0.00007 -0.00008 0.00000 0.00002 -0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00006 -0.00025 -0.00013 -0.00001 0.00014 -0.00011 0.00000 0.00011 0.00004 0.00001 -0.00005 0.00002 -0.00004 0.00002 -0.00005 -0.00027 0.00031 0.00001 -0.00020 0.00019 -0.00014 -0.00037 -0.00037 0.00017 0.00013 0.00045 -0.00006 0.00000 -0.00001 -0.00009 -0.00010 -0.00015 -0.00010 0.00022 0.00022 -0.00008 -0.00003 -0.00016 0.00010 -0.00003 0.00005 0.00000 0.00007 0.00002 -0.00002 -0.00003 -0.00005 -0.00006 0.00003 0.00048 -0.00044 0.00006 0.00050 -0.00041 -0.00004 -0.00001 0.00002 0.00005 0.00004 0.00006 0.00005 0.00007 -0.00003 -0.00002 -0.00004 -0.00003 0.00077 -0.00080 0.00078 -0.00079 0.00000 -0.00001 -0.00003 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="94">0.00209 -0.00048 -0.00065 0.00026 0.00016 0.00051 0.00028 0.00049 0.00040 0.00013 0.00058 0.00084 0.00056 0.00035 0.00012 0.00022 0.00025 0.00047 0.00024 0.00021 0.00037 -0.00025 0.00011 0.00013 -0.00025 -0.00008 0.00020 -0.00012 0.00014 -0.00040 0.00025 -0.00025 0.00018 0.00007 0.00005 0.00027 -0.00032 0.00007 0.00040 -0.00047 0.00019 -0.00021 -0.00046 0.00023 0.00037 -0.00022 0.00022 0.00047 -0.00069 0.00009 0.00017 0.00027 -0.00020 -0.00013 -0.00018 -0.00141 -0.00174 0.00128 0.00135 0.00132 -0.00036 -0.00004 -0.00061 -0.00029 0.00003 -0.00001 0.00028 0.00024 0.00159 0.00158 0.00137 0.00134 0.00132 0.00112 0.00034 0.00015 -0.00001 -0.00020 0.00003 -0.00003 0.00007 0.00001 -0.00008 -0.00001 -0.00002 0.00005 0.00021 -0.00006 0.00015 -0.00012 0.00007 0.00000 0.00026 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="94">0.00275 -0.00037 -0.00035 0.00032 0.00030 0.00048 0.00007 0.00046 0.00042 0.00016 0.00060 0.00078 0.00048 0.00035 0.00014 0.00018 0.00020 0.00046 0.00025 0.00022 0.00031 -0.00050 -0.00002 0.00012 -0.00010 -0.00019 0.00020 -0.00001 0.00018 -0.00038 0.00021 -0.00023 0.00015 0.00009 0.00000 0.00000 -0.00001 0.00008 0.00020 -0.00028 0.00005 -0.00057 -0.00083 0.00041 0.00050 0.00024 0.00019 0.00049 -0.00068 0.00000 0.00007 0.00013 -0.00030 0.00009 0.00004 -0.00150 -0.00177 0.00112 0.00145 0.00130 -0.00031 -0.00005 -0.00053 -0.00027 0.00000 -0.00004 0.00023 0.00018 0.00163 0.00205 0.00093 0.00140 0.00182 0.00071 0.00030 0.00014 0.00001 -0.00015 0.00007 0.00003 0.00012 0.00008 -0.00011 -0.00003 -0.00007 0.00001 0.00098 -0.00086 0.00093 -0.00091 0.00007 -0.00001 0.00023 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="94">3.63558 2.62879 2.77766 2.38484 2.70586 2.66259 2.82537 2.68613 2.68066 2.07494 2.68430 2.79511 2.65264 2.06645 2.07045 2.07595 2.07290 2.11690 2.09031 2.08944 2.07670 2.07082 2.06130 2.10355 2.11832 2.01210 2.16193 2.10914 2.12415 2.07459 2.08443 2.07899 2.09398 2.11021 2.08872 2.10559 2.08888 2.10407 2.06451 2.11461 1.93961 1.81052 1.80777 1.96776 1.97311 1.95152 2.17752 2.10397 2.00170 1.93924 1.93553 1.82945 1.92194 1.91860 1.91716 3.11560 -0.03117 1.08465 -1.05907 -3.12700 3.13699 0.00040 -0.00914 3.13745 -0.00160 3.13256 -3.13862 -0.00445 -1.54066 2.71831 0.48350 1.59624 -0.42797 -2.66278 -3.13647 0.00579 -0.00032 -3.14125 0.00269 -3.13849 -3.13143 0.01057 -0.00258 3.14016 3.13860 -0.00185 3.13556 -0.00584 -0.00562 3.13616 0.00143 -3.14134 -3.14083 -0.00041</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">0.000472 0.000124 0.004372 0.001066</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">-2.001641e-06</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">10 5 12 11 5 6 10 8 7 13 9 11 9 14 17 15 16 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.9224 1.3913 1.4701 1.2618 1.4317 1.4087 1.4951 1.4212 1.4183 1.0979 1.4202 1.4787 1.4035 1.0933 1.0956 1.0985 1.0968 1.12 1.106 1.1056 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0005|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">5 5 5 6 2 2 4 4 4 7 6 6 9 5 5 9 7 7 8 1 1 1 4 4 15 3 3 7 2 2 2 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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="34">12 6 10 10 4 8 8 7 13 13 9 11 11 9 14 14 8 17 17 4 15 16 15 16 16 7 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">118.6779 118.1052 120.5176 121.3767 115.2962 123.8581 120.8451 121.6945 118.887 119.4171 119.1308 119.968 120.9012 119.6744 120.641 119.6845 120.5499 118.2759 121.1742 111.1285 103.7678 103.6253 112.7212 113.0222 111.8006 124.7518 120.52 114.7281 111.1101 110.894 104.8127 110.136 109.9227 109.843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">12 12 5 5 5 6 6 10 10 5 5 10 10 5 5 5 6 6 6 2 2 4 4 4 4 13 13 6 6 11 11 6 6 9 9 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 5 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">4 8 19 20 21 2 8 2 8 7 13 7 13 1 15 16 1 15 16 9 14 9 14 9 11 9 11 8 17 8 17 3 18 3 18 7 17 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">178.5964 -1.6842 62.0816 -60.7633 -179.2384 179.7541 0.0254 -0.4932 179.7781 -0.0919 179.4848 -179.8424 -0.2656 -88.3667 155.63 27.6488 91.3778 -24.6255 -152.6067 -179.7237 0.3237 -0.0191 -179.9717 0.15 -179.8241 -179.4246 0.6013 -0.1414 179.9196 179.8325 -0.1066 179.5981 -0.2853 -0.3755 179.7411 0.0777 -179.9851 -179.9692</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.2660"
                                 y3="-2.5235"
                                 z3="-0.9026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.3367" y3="0.9680" z3="0.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.9759"
                                 y3="0.2496"
                                 z3="-0.2010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6686"
                                 y3="-0.7408"
                                 z3="0.3345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.0287" y3="0.5870" z3="0.1047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6752"
                                 y3="-1.1138"
                                 z3="0.3066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6588"
                                 y3="-0.1589"
                                 z3="0.0490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0451"
                                 y3="1.5418"
                                 z3="-0.1529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2987"
                                 y3="1.1689"
                                 z3="-0.1806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7085"
                                 y3="-1.7758"
                                 z3="0.6106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0599"
                                 y3="-0.5474"
                                 z3="0.0202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6148"
                                 y3="2.3450"
                                 z3="-0.1170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9544"
                                 y3="-2.1500"
                                 z3="0.4842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.2494"
                                 y3="2.5902"
                                 z3="-0.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.3130"
                                 y3="-2.5710"
                                 z3="1.2517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.5775"
                                 y3="-1.3570"
                                 z3="1.1282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.0490"
                                 y3="1.9290"
                                 z3="-0.3831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.2829"
                                 y3="-1.6114"
                                 z3="0.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.1815"
                                 y3="2.9887"
                                 z3="0.6561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.3141"
                                 y3="2.6442"
                                 z3="-1.1268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.7014"
                                 y3="2.4688"
                                 z3="-0.0601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,8,6,10,11,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2s4;s4;s6;s5;s7s8;s1s4;s3s7;s2;s6;s8;s10;s10;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0737103 0.5500998 0.3836580</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.09479 -0.06407 -0.01074 0.02703 0.03892 0.07875 0.09097 0.09439 0.10882 0.11787 0.13541 0.14010 0.15097 0.16169 0.16429 0.17100 0.18453 0.20703 0.21272 0.21671 0.23937 0.24373 0.25136 0.26136 0.27385 0.29143 0.29634 0.29996 0.30437 0.33481 0.34402 0.35102 0.37829 0.38110 0.38357 0.38566 0.39443 0.40623 0.41083 0.43007 0.44561 0.47187 0.48073 0.48841 0.50413 0.52045 0.57672 0.60433 0.62221 0.63364 0.64615 0.67649 0.68943 0.70906 0.71724 0.72622 0.73977 0.75567 0.79464 0.82340 0.84175 0.85968 0.88629 0.91320 0.93485 0.95764 1.00429 1.02795 1.04305 1.05140 1.06016 1.07854 1.11371 1.13212 1.14623 1.19329 1.26373 1.32108 1.33354 1.44265 1.66915 1.79130 5.90795 5.91069 5.91731 8.69694 22.25800 22.48913 22.50610 22.54648 22.58873 22.60244 22.67410 22.72171 22.79886 41.53337 41.54537 217.58110</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">0.74382 1.22406 0.97376 1.01205 1.08151 0.92260 1.80131 1.79947 1.78788 0.22770 0.22782 0.22844 0.90224 0.87925 0.73582 0.93486 0.89824 0.62814 1.13221 0.85946 0.93985 0.88120 1.10172 1.07843 1.29211 0.27354 0.21232 0.45607 1.13250 0.85919 0.97585 0.85346 1.20553 1.22441 0.95049 0.31449 0.34269 0.34354 1.17427 0.81395 0.75188 0.33605 0.92311 0.89359 0.82017 -0.15042 -0.19731 0.21889 1.17438 0.81382 0.77991 0.28831 0.79188 0.96273 0.81423 0.03228 -0.07066 0.17753 1.17436 0.81390 0.75366 0.56721 0.92867 0.94578 0.75338 0.12417 0.21307 0.23474 1.17427 0.81393 0.75889 0.36637 0.92389 0.92375 0.80912 -0.13427 -0.26923 0.20403 1.17426 0.81405 0.74880 0.51434 0.92598 0.93826 0.80154 0.00203 0.15439 0.27702 1.17437 0.81391 0.75407 0.58393 0.94518 0.93910 0.73540 0.15437 0.11666 0.19978 1.17424 0.81411 0.71915 0.88925 0.94886 0.91847 0.81289 0.22370 0.20900 0.10896 1.17455 0.81390 0.79442 0.47120 0.90769 0.93717 0.68153 0.10624 0.17270 0.17317 1.17427 0.81429 0.74896 0.68333 0.97877 0.72087 0.97027 0.23729 0.05893 0.17693 0.51731 0.22676 0.51879 0.22208 0.51358 0.21706 0.51030 0.19628 0.51366 0.20805 0.52042 0.30536 0.51577 0.25574 0.51540 0.25181 0.51534 0.22744</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2276 2.0085 1.6205</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1325</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.2625 -66.6358 -77.5448</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.4002 0.9243 -5.5369</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.1148 12.5119 1.6029 13.4002 0.9243 -5.5369</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.9836 76.3340 15.3839 -17.8164 24.1956 17.3669 -17.0684 14.2416 12.3518 -7.0949</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2536.1017 -1194.5481 -180.2878 230.3745 19.6555 168.9183 -60.8375 36.9277 -30.8273 -520.1923 -383.5649 -229.9173 -28.3906 23.1075 28.1770</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="2.396012"
                                 y3="-2.500874"
                                 z3="-0.9794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.332115"
                                 y3="0.952563"
                                 z3="0.167929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.130243"
                                 y3="0.165167"
                                 z3="-0.200324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.648238"
                                 y3="-0.725309"
                                 z3="0.360618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.976211"
                                 y3="0.645909"
                                 z3="0.111572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.709151"
                                 y3="-1.100321"
                                 z3="0.323437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.734938"
                                 y3="-0.15958"
                                 z3="0.050668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.04051"
                                 y3="1.599775"
                                 z3="-0.164515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.38386"
                                 y3="1.194514"
                                 z3="-0.194297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.724124"
                                 y3="-1.723623"
                                 z3="0.645441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.148047"
                                 y3="-0.594318"
                                 z3="0.024845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.755142"
                                 y3="2.333317"
                                 z3="-0.107096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.974477"
                                 y3="-2.150275"
                                 z3="0.504109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.213759"
                                 y3="2.645988"
                                 z3="-0.354674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.360351"
                                 y3="-2.587794"
                                 z3="1.21769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.613833"
                                 y3="-1.276086"
                                 z3="1.104963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.187232"
                                 y3="1.909026"
                                 z3="-0.404817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.306641"
                                 y3="-1.684359"
                                 z3="0.227301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.326783"
                                 y3="3.035869"
                                 z3="0.631954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.469071"
                                 y3="2.636812"
                                 z3="-1.130978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.849958"
                                 y3="2.315196"
                                 z3="-0.015625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,8,6,10,11,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2s4;s4;s6;s5;s7s8;s1s4;s3s7;s2;s6;s8;s10;s10;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.639598 0.000000 7.092724 6.520557 0.000000 2.828956 2.384916 4.893003 0.000000 3.620538 1.391290 5.138507 1.431723 0.000000 3.647049 3.672575 3.685058 1.408730 2.436113 0.000000 4.858749 4.218000 2.430215 2.468935 2.828930 1.418321 0.000000 4.839007 2.481683 4.334201 2.481159 1.421198 2.824127 2.452085 0.000000 5.344128 3.741419 2.932952 2.850100 2.442224 2.447355 1.420153 1.403464 0.000000 1.922410 2.785613 6.209385 1.495087 2.541471 2.532394 3.842537 3.849017 4.345141 0.000000 5.948114 5.696094 1.261835 3.813355 4.307573 2.508667 1.478696 3.808764 2.521963 5.039695 0.000000 4.925372 1.470059 7.219286 3.743393 2.461657 4.896585 5.138116 2.890856 4.293694 4.253007 6.590606 0.000000 3.699177 4.546886 3.976978 2.164329 3.431896 1.097927 2.178709 3.922018 3.441363 2.735773 2.715714 5.863977 0.000000 5.625184 2.761925 5.004862 3.473623 2.190669 3.917451 3.439903 1.093332 2.164459 4.730214 4.684587 2.572486 5.015331 0.000000 2.430505 3.818436 6.303664 2.170375 3.439171 2.700945 4.103532 4.626947 4.881624 1.098450 5.071733 5.283733 2.480331 5.583858 0.000000 2.427369 2.433983 7.018799 2.172779 2.713429 3.418172 4.611933 4.114327 4.875806 1.096828 5.901756 3.810098 3.741818 4.824268 1.817829 0.000000 6.386195 4.654820 2.618807 3.945314 3.445213 3.430925 2.165911 2.182154 1.095561 5.440394 2.715604 4.969479 4.332995 2.512048 5.953089 5.956056 0.000000 5.885837 6.225146 2.069282 4.071685 4.877126 2.664076 2.196907 4.648297 3.487512 5.048265 1.119969 7.280024 2.394304 5.611044 4.855706 5.999082 3.816420 0.000000 5.766869 2.134364 7.115251 4.127663 2.794057 5.140053 5.200612 2.881112 4.223997 4.797514 6.597015 1.106013 6.149045 2.364385 5.736084 4.347309 4.766655 7.360691 0.000000 5.140440 2.131340 7.108170 4.104163 2.781413 5.116891 5.185536 2.882272 4.219321 4.766970 6.582412 1.105568 6.119455 2.385197 5.834553 4.509009 4.768453 7.340047 1.813125 0.000000 5.122241 2.048002 8.266822 4.431393 3.325827 5.706680 6.109008 3.958502 5.355437 4.611750 7.578851 1.098781 6.594371 3.666923 5.635470 3.959929 6.063342 8.201974 1.805212 1.803968 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0643118 0.5119391 0.3658573</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= 142 143 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 4465 NPrTT= 22433 LenC2= 4125 LenP2D= 14127.</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= 146 RedAO= T EigKep= 5.62D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 142 142 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">-957.933732366663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.922260660780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011471705883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.039655519475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117394858695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.072450913070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032795393595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.107582622851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035131709781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108360271530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000777648679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108492209319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131937789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108546603926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054394607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108549143990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002540064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653125092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103981102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653213989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653190534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653334464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653350785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653351369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653351410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653351427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.108653351422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-958.108653351</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.553302170878e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.755150702172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.092063569204e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</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=  10731 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">1.26984343e+00 7.90224442e-01 6.37550482e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017571483 -0.021512391 -0.037940879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021867167 -0.023000494 0.006536123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035197524 0.024707966 -0.007325770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008426316 -0.023313460 0.010023584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005720744 0.018241794 -0.004552855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004704096 -0.000383401 0.000984793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009792761 -0.006559526 0.000093699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025595619 0.011928042 -0.004204424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007214480 0.014729262 -0.002464472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006753676 0.013740642 0.037069691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011798933 -0.014798698 0.003821416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019291947 0.014984589 -0.001447010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759948 -0.005917774 0.001000960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005850788 0.003383647 -0.000200173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003316588 -0.003775343 0.000227909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004154076 0.003385611 -0.001672841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007334031 -0.000132238 -0.000505068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000601255 -0.011290610 0.002170812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006352849 0.005492944 0.002074005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005698939 0.003963863 -0.004701074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005042140 -0.003874425 0.001011572</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037940879</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012977443</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">-958.125699118964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126050246254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351127290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126009736671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040509583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126063912809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054176137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126064719218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000806409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126139016441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074297224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126138865427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000151015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126139106154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126139225761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126139245717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126139246099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126139246138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126139246154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126139246124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-958.126139246</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.544392692192e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.721276566164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.075733847646e+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=59255026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84292 IEndB=       84292 NGot=   402653184 MDV=   344986347</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986347 LenY=   344964590</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=  10731 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="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-100.680149 -18.823116 -18.761174 -9.998030 -9.985236 -9.973041 -9.962062 -9.942275 -9.936685 -9.933775 -9.933126 -9.928952 -9.158615 -6.984523 -6.970793 -6.970579 -1.000243 -0.950648 -0.810163 -0.763838 -0.719498 -0.709657 -0.667993 -0.624057 -0.588979 -0.570737 -0.513867 -0.500647 -0.472000 -0.443048 -0.438161 -0.424272 -0.404926 -0.400789 -0.385001 -0.383637 -0.377714 -0.359416 -0.349993 -0.339999 -0.337790 -0.304820 -0.296698 -0.256886 -0.246887 -0.245299 -0.220643 -0.207142 -0.103377 -0.079365 -0.031895 0.007645 0.019428 0.072641 0.084487 0.085549 0.103886 0.106551 0.129601 0.132245 0.140673 0.149912 0.158895 0.164174 0.175283 0.195981 0.206958 0.209956 0.231703 0.237839 0.243639 0.261781 0.265572 0.279204 0.285357 0.292666 0.298416 0.324078 0.329821 0.343605 0.364718 0.369282 0.374986 0.378808 0.386554 0.396241 0.400639 0.413628 0.431200 0.456795 0.461204 0.479271 0.498891 0.508825 0.547556 0.589438 0.607200 0.624618 0.634479 0.670165 0.686788 0.699233 0.712649 0.721974 0.732183 0.752254 0.789146 0.810076 0.832612 0.842664 0.878249 0.902027 0.932499 0.951968 0.988523 1.012849 1.026232 1.042560 1.052464 1.084361 1.093298 1.123325 1.143395 1.182414 1.243801 1.311287 1.326360 1.422953 1.667481 1.758324 5.912524 5.914779 5.931354 8.670306 22.248237 22.476290 22.491349 22.534417 22.575109 22.589969 22.647033 22.703251 22.765196 41.527633 41.529832 217.543102</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">137.017161 29.116159 29.117569 15.956094 15.955715 15.958148 15.957270 15.954316 15.953902 15.954354 15.954104 15.953438 21.398579 20.479885 20.497622 20.497926 2.544092 2.662845 1.585177 2.111664 1.887968 1.955578 1.721887 1.880764 1.735366 1.452255 1.616460 1.525956 1.332121 1.384067 1.196079 1.215540 1.343088 1.344105 1.424267 1.399002 1.657187 1.570373 1.961937 1.569485 1.632415 2.059793 1.704849 1.596663 2.245941 2.076705 1.843926 2.259840 1.858194 1.804971 1.885183 1.983432 1.992119 1.180707 1.463924 1.459687 1.328663 1.390132 1.368574 1.418487 1.466692 1.194286 1.499743 1.234353 1.649571 1.576404 1.300800 1.191180 1.549324 1.310171 1.405302 1.291152 1.694920 1.586927 1.624940 1.425654 1.425926 1.903571 2.260351 1.517675 2.234113 2.026762 1.734851 1.872776 1.522483 1.657163 1.834692 2.192265 2.138390 2.637437 1.886131 1.942370 1.710491 2.102326 2.674296 2.768296 2.827123 2.941394 2.264900 2.281273 2.613956 2.713975 2.788216 2.927315 2.841456 2.663108 2.816425 2.740193 2.907040 2.674904 2.853704 2.840670 2.941955 2.895121 2.978396 3.285276 2.525600 2.785190 2.826368 2.912797 2.903329 2.749206 2.815153 2.663610 2.696958 2.780517 3.056401 2.962053 5.050980 5.395726 16.520292 16.521277 16.570319 34.758369 57.411504 57.410063 57.391314 57.403778 57.404941 57.395032 57.390043 57.398427 57.383562 105.844713 105.841949 561.712496</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.544392692192D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT854.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T21:27:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.008977 -0.226899 -0.202147 0.415829 0.235595 -0.508926 0.429244 -0.350661 -0.416781 -0.818639 -0.232550 -0.563906 0.255927 0.259127 0.269354 0.293421 0.278290 0.174212 0.228481 0.232790 0.257214</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.97304 -9.96206 -9.94228 -9.93669 -9.93378 -9.93313 -9.92895 -9.15861 -6.98452 -6.97079 -6.97058 -1.00024 -0.95065 -0.81016 -0.76384 -0.71950 -0.70966 -0.66799 -0.62406 -0.58898 -0.57074 -0.51387 -0.50065 -0.47200 -0.44305 -0.43816 -0.42427 -0.40493 -0.40079 -0.38500 -0.38364 -0.37771 -0.35942 -0.34999 -0.34000 -0.33779 -0.30482 -0.29670 -0.25689 -0.24689 -0.24530 -0.22064 -0.20714</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.10338 -0.07936 -0.03190 0.00765 0.01943 0.07264 0.08449 0.08555 0.10389 0.10655 0.12960 0.13225 0.14067 0.14991 0.15889 0.16417 0.17528 0.19598 0.20696 0.20996 0.23170 0.23784 0.24364 0.26178 0.26557 0.27920 0.28536 0.29267 0.29842 0.32408 0.32982 0.34360 0.36472 0.36928 0.37499 0.37881 0.38655 0.39624 0.40064 0.41363 0.43120 0.45680 0.46120 0.47927 0.49889 0.50882 0.54756 0.58944 0.60720 0.62462 0.63448 0.67016 0.68679 0.69923 0.71265 0.72197 0.73218 0.75225 0.78915 0.81008 0.83261 0.84266 0.87825 0.90203 0.93250 0.95197 0.98852 1.01285 1.02623 1.04256 1.05246 1.08436 1.09330 1.12332 1.14340 1.18241 1.24380 1.31129 1.32636 1.42295 1.66748 1.75832 5.91252 5.91478 5.93135 8.67031 22.24824 22.47629 22.49135 22.53442 22.57511 22.58997 22.64703 22.70325 22.76520 41.52763 41.52983 217.54310</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-100.68015 -18.82312 -18.76117 -9.99803 -9.98524 -9.97304 -9.96206 -9.94228 -9.93669 -9.93378 -9.93313 -9.92895 -9.15861 -6.98452 -6.97079 -6.97058 -1.00024 -0.95065 -0.81016 -0.76384 -0.71950 -0.70966 -0.66799 -0.62406 -0.58898 -0.57074 -0.51387 -0.50065 -0.47200 -0.44305 -0.43816 -0.42427 -0.40493 -0.40079 -0.38500 -0.38364 -0.37771 -0.35942 -0.34999 -0.34000 -0.33779 -0.30482 -0.29670 -0.25689 -0.24689 -0.24530 -0.22064 -0.20714 -0.10338 -0.07936 -0.03190 0.00765 0.01943 0.07264 0.08449 0.08555 0.10389 0.10655 0.12960 0.13225 0.14067 0.14991 0.15889 0.16417 0.17528 0.19598 0.20696 0.20996 0.23170 0.23784 0.24364 0.26178 0.26557 0.27920 0.28536 0.29267 0.29842 0.32408 0.32982 0.34360 0.36472 0.36928 0.37499 0.37881 0.38655 0.39624 0.40064 0.41363 0.43120 0.45680 0.46120 0.47927 0.49889 0.50882 0.54756 0.58944 0.60720 0.62462 0.63448 0.67016 0.68679 0.69923 0.71265 0.72197 0.73218 0.75225 0.78915 0.81008 0.83261 0.84266 0.87825 0.90203 0.93250 0.95197 0.98852 1.01285 1.02623 1.04256 1.05246 1.08436 1.09330 1.12332 1.14340 1.18241 1.24380 1.31129 1.32636 1.42295 1.66748 1.75832 5.91252 5.91478 5.93135 8.67031 22.24824 22.47629 22.49135 22.53442 22.57511 22.58997 22.64703 22.70325 22.76520 41.52763 41.52983 217.54310</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="146">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00112 -0.00003 -0.00002 0.00019 0.00001 0.00556 0.02298 -0.01199 0.01644 -0.00711 -0.01553 -0.00396 -0.00455 0.00396 -0.00146 0.00101 0.00060 0.00138 0.00017 0.00014 -0.00095 0.00395 -0.00417 -0.00192 -0.00456 -0.00079 -0.00188 -0.00212 -0.00024 0.00019 -0.00028 0.00027 -0.00023 -0.00073 -0.00001 -0.00140 -0.00508 -0.00506 -0.00417 0.00280 -0.00004 -0.00097 -0.00028 -0.00152 -0.00350 0.00273 -0.00038 0.00146 -0.00056 -0.00034 -0.00040 -0.00068 0.00047 0.00010 0.00080 -0.00123 -0.00056 0.00013 0.00081 0.00003 -0.00191 -0.00309 0.00303 0.00186 -0.00265 0.00092 -0.00121 0.00133 -0.00057 0.00270 0.00039 -0.00001 -0.00344 -0.00187 0.00256 -0.00068 -0.00369 0.00372 0.00662 -0.00319 -0.01153 -0.00381 0.00646 0.00745 -0.01221 0.00515 -0.00103 -0.00350 0.00023 -0.00223 0.00150 -0.00090 0.00054 0.00289 0.00385 0.01175 0.00256 -0.00868 -0.00149 -0.00389 0.00077 -0.00805 -0.00865 0.00095 -0.00155 0.00417 -0.00873 -0.00577 0.00367 -0.00143 0.00336 -0.00202 -0.00272 -0.00607 -0.00283 -0.00056 0.00008 -0.00036 0.00076 -0.00456 0.11079 -0.00058 -0.00005 -0.00011 -0.00020 0.00020 0.00016 0.00004 0.00001 -0.00013 0.00001 0.00001 -1.51543 0.67118 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.32928 0.00317 -0.00008 -0.00005 0.00056 0.00002 0.01668 0.06909 -0.03608 0.04947 -0.02141 -0.04682 -0.01195 -0.01371 0.01196 -0.00441 0.00303 0.00180 0.00418 0.00050 0.00042 -0.00285 0.01197 -0.01264 -0.00584 -0.01384 -0.00241 -0.00572 -0.00644 -0.00074 0.00057 -0.00083 0.00082 -0.00073 -0.00222 -0.00001 -0.00427 -0.01556 -0.01555 -0.01286 0.00855 -0.00018 -0.00291 -0.00068 -0.00483 -0.01044 0.00830 -0.00116 0.00442 -0.00169 -0.00097 -0.00133 -0.00201 0.00138 0.00050 0.00231 -0.00368 -0.00187 0.00043 0.00208 -0.00001 -0.00582 -0.00918 0.00897 0.00559 -0.00771 0.00312 -0.00314 0.00400 -0.00147 0.00812 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">0.74384 1.22403 0.97412 1.01233 1.08072 0.93312 1.80030 1.79923 1.78759 0.22827 0.22831 0.22916 0.88368 0.87064 0.72327 0.95063 0.92907 0.68829 1.13232 0.85937 0.94484 0.90045 1.06395 1.08413 1.28470 0.26624 0.25714 0.46422 1.13256 0.85914 0.97893 0.86440 1.17283 1.23185 0.95130 0.30859 0.36447 0.35047 1.17433 0.81399 0.75307 0.36472 0.91444 0.88127 0.81451 -0.15631 -0.20832 0.22014 1.17449 0.81386 0.77880 0.35393 0.77678 0.94467 0.79608 0.01223 -0.05512 0.18549 1.17441 0.81392 0.75374 0.58639 0.92076 0.93862 0.74373 0.12204 0.20618 0.23624 1.17434 0.81400 0.75601 0.40457 0.90964 0.90906 0.80330 -0.13356 -0.24734 0.20813 1.17431 0.81410 0.74763 0.52724 0.91094 0.92814 0.80300 0.00383 0.14918 0.27315 1.17441 0.81396 0.75530 0.59046 0.93896 0.92860 0.73000 0.13448 0.10230 0.20268 1.17441 0.81408 0.72514 0.88622 0.93369 0.91339 0.75473 0.20665 0.20666 0.13847 1.17462 0.81394 0.79272 0.48940 0.88875 0.92957 0.67255 0.09913 0.17092 0.18084 1.17435 0.81430 0.74964 0.69207 0.95406 0.71811 0.96202 0.21759 0.07055 0.18031 0.51300 0.24095 0.51444 0.23608 0.51082 0.22460 0.50706 0.20156 0.50906 0.21678 0.51251 0.32063 0.51118 0.26154 0.51077 0.25583 0.51205 0.23392</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.086593 -0.257351 -0.214540 0.428163 0.218786 -0.496022 0.401861 -0.331513 -0.371154 -0.753439 -0.212438 -0.532993 0.246043 0.249482 0.264586 0.291382 0.274166 0.166868 0.227277 0.233402 0.254026</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">1.31085715e+00 1.00110272e+00 7.11556558e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3319 2.5445 1.8086</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5659</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.2719 -66.9646 -78.3363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.4741 1.4659 -6.2667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.4143 12.8930 1.5213 14.4741 1.4659 -6.2667</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">47.1565 76.7329 16.6540 -19.5430 31.7163 19.4042 -16.8122 14.1719 13.8857 -7.8786</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2739.4005 -1189.0920 -195.9079 239.7726 30.3862 176.1532 -71.4939 45.0104 -38.1410 -546.2788 -414.7220 -232.9145 -34.4562 28.3442 28.7608</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">-958.1261392</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.417E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.457E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.7166607,9.5856256,1.1310351,10.7611486,1.0898445,-4.6591573</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H9Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3108572 1.0011027 0.7115566</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="2.39601195"
                        y3="-2.50087364"
                        z3="-0.97940029">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000199783 -0.000201027 -0.000373873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000099782 0.000160640 0.000045795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000276479 0.000219690 -0.000145757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000130398 0.000029845 0.000067493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000436997 0.000119488 -0.000062033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000071111 -0.000097542 0.000019924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000039929 -0.000157189 -0.000023295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000034269 0.000131194 -0.000016953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000139621 0.000132604 -0.000049190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000149851 0.000098075 0.000249865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000202340 -0.000016775 0.000194390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000169816 -0.000468346 0.000043756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000033606 -0.000080305 0.000020429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000038992 0.000168406 -0.000027184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027933 -0.000085201 0.000073548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000090385 0.000013135 0.000059994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003413 0.000083129 -0.000024656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000083021 -0.000218098 -0.000024040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000055441 0.000098341 0.000052272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000043844 0.000069259 -0.000081442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000152249 0.000000678 0.000000958</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.33211471"
                        y3="0.9525632"
                        z3="0.16792911"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.13024259"
                        y3="0.16516717"
                        z3="-0.20032402"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6482378"
                        y3="-0.72530889"
                        z3="0.3606181"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.97621072"
                        y3="0.64590931"
                        z3="0.11157194"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7091507"
                        y3="-1.10032055"
                        z3="0.32343668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.73493752"
                        y3="-0.15958033"
                        z3="0.0506683"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.04050984"
                        y3="1.59977477"
                        z3="-0.16451526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38385986"
                        y3="1.19451399"
                        z3="-0.19429655"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72412444"
                        y3="-1.72362271"
                        z3="0.64544052"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14804696"
                        y3="-0.59431755"
                        z3="0.0248454"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75514175"
                        y3="2.33331722"
                        z3="-0.10709575"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.97447696"
                        y3="-2.15027481"
                        z3="0.50410855"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.21375914"
                        y3="2.64598766"
                        z3="-0.35467444"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.360351"
                        y3="-2.58779389"
                        z3="1.2176902"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.613833"
                        y3="-1.27608624"
                        z3="1.10496274"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.18723185"
                        y3="1.90902617"
                        z3="-0.40481659"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.3066411"
                        y3="-1.68435862"
                        z3="0.22730078"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.32678332"
                        y3="3.03586923"
                        z3="0.63195425"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.46907107"
                        y3="2.63681203"
                        z3="-1.13097836"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.84995847"
                        y3="2.3151965"
                        z3="-0.01562532"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,8,6,10,11,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2s4;s4;s6;s5;s7s8;s1s4;s3s7;s2;s6;s8;s10;s10;s9;s11;s12;s12;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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H9ClO2)]</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="2.39601"
                        y3="-2.50087"
                        z3="-0.9794"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.33211"
                        y3="0.95256"
                        z3="0.16793"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.13024"
                        y3="0.16517"
                        z3="-0.20032"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.64824"
                        y3="-0.72531"
                        z3="0.36062"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.97621"
                        y3="0.64591"
                        z3="0.11157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70915"
                        y3="-1.10032"
                        z3="0.32344"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.73494"
                        y3="-0.15958"
                        z3="0.05067"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.04051"
                        y3="1.59978"
                        z3="-0.16452"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38386"
                        y3="1.19451"
                        z3="-0.1943"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72412"
                        y3="-1.72362"
                        z3="0.64544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14805"
                        y3="-0.59432"
                        z3="0.02485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75514"
                        y3="2.33332"
                        z3="-0.1071"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.97448"
                        y3="-2.15028"
                        z3="0.50411"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.21376"
                        y3="2.64599"
                        z3="-0.35467"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.36035"
                        y3="-2.58779"
                        z3="1.21769"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.61383"
                        y3="-1.27609"
                        z3="1.10496"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.18723"
                        y3="1.90903"
                        z3="-0.40482"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.30664"
                        y3="-1.68436"
                        z3="0.2273"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.32678"
                        y3="3.03587"
                        z3="0.63195"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.46907"
                        y3="2.63681"
                        z3="-1.13098"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.84996"
                        y3="2.3152"
                        z3="-0.01563"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 9 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</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/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,8,6,10,11,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2s4;s4;s6;s5;s7s8;s1s4;s3s7;s2;s6;s8;s10;s10;s9;s11;s12;s12;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-18010.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=000104237-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">000104237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.000380 0.000145 0.010744 0.003274</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.583656e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">732.9772587897</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="2.396012"
                                 y3="-2.500874"
                                 z3="-0.9794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.332115"
                                 y3="0.952563"
                                 z3="0.167929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.130243"
                                 y3="0.165167"
                                 z3="-0.200324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.648238"
                                 y3="-0.725309"
                                 z3="0.360618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.976211"
                                 y3="0.645909"
                                 z3="0.111572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.709151"
                                 y3="-1.100321"
                                 z3="0.323437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.734938"
                                 y3="-0.15958"
                                 z3="0.050668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.04051"
                                 y3="1.599775"
                                 z3="-0.164515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.38386"
                                 y3="1.194514"
                                 z3="-0.194297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.724124"
                                 y3="-1.723623"
                                 z3="0.645441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.148047"
                                 y3="-0.594318"
                                 z3="0.024845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.755142"
                                 y3="2.333317"
                                 z3="-0.107096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.974477"
                                 y3="-2.150275"
                                 z3="0.504109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.213759"
                                 y3="2.645988"
                                 z3="-0.354674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.360351"
                                 y3="-2.587794"
                                 z3="1.21769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.613833"
                                 y3="-1.276086"
                                 z3="1.104963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.187232"
                                 y3="1.909026"
                                 z3="-0.404817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.306641"
                                 y3="-1.684359"
                                 z3="0.227301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.326783"
                                 y3="3.035869"
                                 z3="0.631954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.469071"
                                 y3="2.636812"
                                 z3="-1.130978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.849958"
                                 y3="2.315196"
                                 z3="-0.015625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,8,6,10,11,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2s4;s4;s6;s5;s7s8;s1s4;s3s7;s2;s6;s8;s10;s10;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.639598 0.000000 7.092724 6.520558 0.000000 2.828956 2.384916 4.893004 0.000000 3.620538 1.391290 5.138508 1.431722 0.000000 3.647050 3.672576 3.685058 1.408730 2.436114 0.000000 4.858749 4.218001 2.430215 2.468936 2.828931 1.418321 0.000000 4.839008 2.481683 4.334201 2.481160 1.421199 2.824128 2.452085 0.000000 5.344129 3.741419 2.932953 2.850101 2.442224 2.447355 1.420153 1.403465 0.000000 1.922410 2.785613 6.209385 1.495087 2.541470 2.532394 3.842538 3.849018 4.345141 0.000000 5.948113 5.696094 1.261835 3.813356 4.307573 2.508667 1.478696 3.808765 2.521963 5.039694 0.000000 4.925372 1.470059 7.219286 3.743393 2.461657 4.896586 5.138117 2.890856 4.293695 4.253007 6.590607 0.000000 3.699178 4.546886 3.976978 2.164329 3.431897 1.097927 2.178710 3.922018 3.441363 2.735773 2.715714 5.863977 0.000000 5.625184 2.761926 5.004863 3.473623 2.190670 3.917452 3.439903 1.093332 2.164459 4.730215 4.684587 2.572486 5.015332 0.000000 2.430505 3.818436 6.303664 2.170375 3.439171 2.700945 4.103532 4.626947 4.881624 1.098449 5.071733 5.283733 2.480331 5.583859 0.000000 2.427369 2.433983 7.018799 2.172779 2.713429 3.418172 4.611934 4.114327 4.875807 1.096828 5.901756 3.810098 3.741818 4.824268 1.817829 0.000000 6.386195 4.654821 2.618808 3.945314 3.445213 3.430925 2.165910 2.182154 1.095560 5.440394 2.715604 4.969479 4.332995 2.512048 5.953089 5.956056 0.000000 5.885837 6.225147 2.069282 4.071685 4.877127 2.664075 2.196907 4.648297 3.487512 5.048265 1.119969 7.280024 2.394304 5.611044 4.855706 5.999082 3.816421 0.000000 5.766869 2.134364 7.115251 4.127662 2.794056 5.140053 5.200612 2.881112 4.223997 4.797514 6.597015 1.106013 6.149045 2.364384 5.736084 4.347308 4.766655 7.360690 0.000000 5.140441 2.131340 7.108171 4.104162 2.781413 5.116892 5.185536 2.882272 4.219321 4.766970 6.582412 1.105568 6.119455 2.385197 5.834553 4.509009 4.768453 7.340047 1.813125 0.000000 5.122241 2.048001 8.266822 4.431393 3.325826 5.706680 6.109008 3.958502 5.355437 4.611750 7.578851 1.098780 6.594371 3.666923 5.635470 3.959928 6.063341 8.201973 1.805212 1.803967 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H9ClO2</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="2.462279"
                                 y3="-2.007506"
                                 z3="-0.645566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.843347"
                                 y3="1.466359"
                                 z3="0.246542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.411634"
                                 y3="-0.296203"
                                 z3="-0.288489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.415464"
                                 y3="-0.426824"
                                 z3="0.501162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.550658"
                                 y3="0.958373"
                                 z3="0.165336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.869579"
                                 y3="-1.001205"
                                 z3="0.443954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.008351"
                                 y3="-0.243682"
                                 z3="0.068465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.58092"
                                 y3="1.729975"
                                 z3="-0.214093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.848007"
                                 y3="1.128327"
                                 z3="-0.261253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.611607"
                                 y3="-1.232901"
                                 z3="0.894566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.340254"
                                 y3="-0.884528"
                                 z3="0.024951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.072259"
                                 y3="2.873383"
                                 z3="-0.112561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.986674"
                                 y3="-2.064639"
                                 z3="0.690613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.473779"
                                 y3="2.787445"
                                 z3="-0.470322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.352457"
                                 y3="-2.101727"
                                 z3="1.514705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.404842"
                                 y3="-0.628543"
                                 z3="1.351252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.736758"
                                 y3="1.69985"
                                 z3="-0.550625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.3470"
                                 y3="-1.970194"
                                 z3="0.299931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.513077"
                                 y3="3.551813"
                                 z3="0.558492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.791383"
                                 y3="3.062425"
                                 z3="-1.165012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.152748"
                                 y3="3.024419"
                                 z3="0.018009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 9 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,8,6,10,11,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2s4;s4;s6;s5;s7s8;s1s4;s3s7;s2;s6;s8;s10;s10;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0643117 0.5119390 0.3658573</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= 4465 NPrTT= 22433 LenC2= 4125 LenP2D= 14127.</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= 146 RedAO= T EigKep= 5.62D-04 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 142 142 143 143 143 MxSgAt= 21 MxSgA2= 21.</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">-957.958716748609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.906043105813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052673642796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.050711211860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144668106047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.084623686562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033912474703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.124612912862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039989226299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.125884165070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001271252208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126027687145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143522075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126103480768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075793623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126109354588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005873820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129139782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019785194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129076506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129248981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129347239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129384223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129385246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129385334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129385342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-958.126129385345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-958.126129385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.544392773420e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.721276434078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.075733768561e+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=59255266.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84532 IEndB=       84532 NGot=   402653184 MDV=   344986107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986107 LenY=   344964350</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=  10731 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 402652824 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=59177111.</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= 10731 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 5.19D+02 1.54D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.96D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 6.27D-01 8.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 5.42D-04 2.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 6.48D-08 2.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 6.74D-12 1.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.20D-15 3.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 307 with 66 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 120.20 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">171.500 8.809 123.717 2.516 -5.705 65.380</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">362.842 16.324 228.663 14.940 -14.700 110.971</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">PT682.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T21:30:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-100.68015 -18.82312 -18.76117 -9.99803 -9.98524 -9.97304 -9.96206 -9.94228 -9.93668 -9.93378 -9.93313 -9.92895 -9.15862 -6.98453 -6.97080 -6.97058 -1.00024 -0.95065 -0.81016 -0.76384 -0.71950 -0.70966 -0.66799 -0.62406 -0.58898 -0.57074 -0.51387 -0.50065 -0.47200 -0.44305 -0.43816 -0.42427 -0.40492 -0.40079 -0.38500 -0.38364 -0.37771 -0.35942 -0.34999 -0.34000 -0.33779 -0.30482 -0.29670 -0.25688 -0.24689 -0.24530 -0.22064 -0.20714</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.10338 -0.07937 -0.03190 0.00764 0.01943 0.07265 0.08447 0.08554 0.10389 0.10655 0.12960 0.13226 0.14067 0.14990 0.15890 0.16418 0.17529 0.19599 0.20694 0.20996 0.23170 0.23785 0.24364 0.26176 0.26555 0.27921 0.28535 0.29263 0.29842 0.32408 0.32982 0.34362 0.36471 0.36927 0.37500 0.37879 0.38653 0.39625 0.40058 0.41361 0.43121 0.45681 0.46121 0.47928 0.49886 0.50883 0.54757 0.58944 0.60721 0.62462 0.63451 0.67025 0.68678 0.69923 0.71267 0.72197 0.73219 0.75226 0.78914 0.81009 0.83262 0.84268 0.87826 0.90203 0.93250 0.95195 0.98852 1.01287 1.02622 1.04254 1.05246 1.08439 1.09330 1.12332 1.14344 1.18240 1.24381 1.31129 1.32636 1.42296 1.66745 1.75833 5.91253 5.91481 5.93134 8.67031 22.24824 22.47629 22.49136 22.53441 22.57511 22.58997 22.64703 22.70325 22.76519 41.52763 41.52983 217.54310</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.086611 -0.257373 -0.214526 0.428162 0.218918 -0.496108 0.401913 -0.331609 -0.371182 -0.753375 -0.212479 -0.532985 0.246045 0.249502 0.264570 0.291364 0.274202 0.166882 0.227261 0.233384 0.254043</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 O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.086611 -0.257373 -0.214526 0.428162 0.218918 -0.250063 0.401913 -0.082106 -0.096980 -0.197441 -0.045597 0.181704</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">1.11724275e+00 1.22984838e+00 6.82643835e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71500393e+02 8.80922096e+00 1.23717284e+02 2.51627444e+00 -5.70504311e+00 6.53800312e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.1886 -5.8975 -0.0013 -0.0010 -0.0005 9.0779 41.4876 70.4285 93.6658</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">41.4505 70.4280 93.6605 121.5320 155.9998 174.4965 220.9909 233.4726 275.9035 320.1736 343.1427 365.3043 451.2177 499.7199 541.2618 567.4558 607.4498 636.8127 727.3278 761.6934 777.1960 831.2193 901.1299 909.6838 944.2715 973.1963 980.6880 998.6723 1100.8700 1111.7298 1140.6248 1153.0665 1183.7346 1228.1226 1251.3229 1255.8083 1296.9979 1358.3165 1407.8983 1428.0806 1438.2396 1453.1991 1468.4785 1470.3079 1495.0856 1573.9127 1610.1174 1623.9104 2871.5639 2976.4915 3072.2392 3079.9800 3117.2707 3139.7604 3148.5196 3167.5301 3172.5900</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">7.8825 6.3373 3.8944 4.7038 5.1104 4.0684 1.2009 2.6770 3.5339 2.9160 4.0442 7.3377 3.8567 3.9617 3.7776 5.5135 6.6407 5.1769 4.7168 3.9544 4.8075 1.4594 1.7024 1.5012 2.9994 1.4485 8.7173 1.6689 1.6303 1.2614 1.1988 1.3586 1.3945 2.2309 2.4077 1.4013 1.7855 1.8358 2.6648 2.7697 1.3202 1.2209 1.0933 1.0520 2.5189 8.2564 6.2562 7.0572 1.0849 1.0323 1.1047 1.0579 1.0916 1.1004 1.0888 1.1108 1.0953</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0080 0.0185 0.0201 0.0409 0.0733 0.0730 0.0346 0.0860 0.1585 0.1761 0.2806 0.5769 0.4626 0.5829 0.6520 1.0460 1.4437 1.2369 1.4701 1.3517 1.7109 0.5941 0.8145 0.7319 1.5757 0.8083 4.9396 0.9807 1.1641 0.9185 0.9189 1.0642 1.1512 1.9825 2.2213 1.3021 1.7697 1.9956 3.1121 3.3281 1.6089 1.5191 1.3891 1.3399 3.3174 12.0504 9.5560 10.9649 5.2707 5.3885 6.1436 5.9130 6.2497 6.3916 6.3593 6.5662 6.4952</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">2.3112 0.6266 1.2900 16.4231 6.6953 3.6725 0.2790 1.3726 6.1321 1.3183 4.2555 0.0377 2.8473 27.4696 26.5723 51.7073 19.4708 17.6527 0.6588 10.6494 19.6617 48.1842 4.5985 5.3147 6.0039 2.7018 50.4294 8.1642 55.9818 0.8328 33.8060 28.1690 28.7546 17.6365 163.4973 92.5123 64.0679 9.2988 31.7736 19.4790 0.6621 10.7189 64.0252 16.8430 29.9465 126.5651 326.8542 27.9984 121.8927 56.1621 34.5463 18.1023 6.9461 15.7173 0.1570 1.0725 10.1972</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.21 0.27 0.02 -0.01 -0.18 -0.02 -0.09 0.13 0.06 -0.09 -0.10 0.00 -0.03 -0.11 -0.02 -0.11 -0.05 0.01 -0.08 0.00 0.01 0.01 -0.07 -0.04 -0.02 -0.01 -0.02 -0.11 -0.12 0.03 -0.12 0.07 0.05 0.09 -0.22 -0.11 -0.16 -0.04 0.03 0.06 -0.08 -0.06 -0.18 -0.27 -0.19 -0.22 -0.18 0.29 0.01 0.02 -0.02 -0.17 0.08 0.06 0.13 -0.14 -0.15 0.10 -0.27 -0.12 0.10 -0.28 -0.12 0.13 -0.10 0.08 -0.03 0.02 -0.06 -0.08 0.11 0.30 0.00 -0.02 -0.17 -0.01 -0.01 -0.14 0.00 -0.02 -0.18 -0.01 0.00 -0.11 -0.01 -0.01 -0.14 -0.01 0.00 -0.12 -0.02 0.00 -0.06 -0.04 0.04 0.05 -0.09 0.11 0.26 0.00 -0.02 -0.17 -0.01 -0.01 -0.14 -0.06 0.04 -0.02 -0.06 0.04 -0.03 -0.02 0.01 -0.07 -0.03 0.02 -0.05 -0.22 -0.08 0.34 0.02 0.32 0.27 -0.12 0.16 0.41 0.10 -0.08 0.07 -0.02 0.02 -0.06 -0.02 0.03 0.00 -0.01 0.00 -0.08 -0.03 0.03 0.03 0.00 -0.02 -0.14 -0.02 0.01 -0.01 -0.06 0.08 0.23 -0.06 0.07 0.22 -0.01 0.00 -0.04 -0.01 -0.01 -0.12 -0.02 -0.01 -0.16 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                        y3="2.315196"
                        z3="-0.015625"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,9,8,6,10,11,7,4,5,1,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3C3C3C3CC3CHHHHHHHHH/rB:;;;s2s4;s4;s6;s5;s7s8;s1s4;s3s7;s2;s6;s8;s10;s10;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
