<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.39399"
                        y3="0.3310"
                        z3="-0.27724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.43919"
                        y3="0.31245"
                        z3="0.35093"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2658"
                        y3="-3.14213"
                        z3="-0.46055"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.98777"
                        y3="2.41128"
                        z3="-0.37353"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.14197"
                        y3="-2.28994"
                        z3="1.09462"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.59743"
                        y3="-0.84508"
                        z3="0.12307"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05884"
                        y3="0.39983"
                        z3="0.17082"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.99184"
                        y3="-0.85529"
                        z3="-0.02714"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.63449"
                        y3="1.61316"
                        z3="0.08378"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.68314"
                        y3="0.35531"
                        z3="-0.10582"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0223"
                        y3="1.58814"
                        z3="-0.05359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.09255"
                        y3="-2.17213"
                        z3="0.18692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.34386"
                        y3="1.33919"
                        z3="0.02426"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.70309"
                        y3="0.80132"
                        z3="0.28464"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.52194"
                        y3="-1.81327"
                        z3="-0.09232"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.09978"
                        y3="2.56754"
                        z3="0.10907"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5860"
                        y3="2.52135"
                        z3="-0.12262"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.37932"
                        y3="1.0335"
                        z3="-0.55721"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.14228"
                        y3="1.26012"
                        z3="1.18683"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.71546"
                        y3="-0.2918"
                        z3="0.42762"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.5443"
                        y3="-1.49394"
                        z3="1.56194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.65476"
                        y3="-3.15682"
                        z3="1.14662"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
               </bondArray>
               <formula concise="C9H8ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.55419999999992</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/C9H8ClNO3/c1-5(12)14-8-3-2-6(10)4-7(8)9(11)13/h2-4H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,8,13,10,6,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s9s10;s3s5s6;s2s4;s13;s8;s9;s11;s14;s14;s14;s5;s5;/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-32104.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=000230843.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">10 7 13 12 13 12 21 22 7 8 12 9 10 15 11 16 11 17 14 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7196 1.3948 1.4069 1.2201 1.1977 1.3925 1.0069 1.0085 1.4081 1.4025 1.4971 1.4002 1.3963 1.0968 1.3948 1.0943 1.3998 1.0924 1.4848 1.1045 1.1033 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">7 12 12 21 7 7 8 2 2 6 6 6 10 7 7 11 1 1 8 9 9 10 3 3 5 2 2 4 13 13 13 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">13 21 22 22 8 12 12 6 9 9 10 15 15 11 16 16 8 11 11 10 17 17 5 6 6 4 14 14 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">124.1021 122.4638 119.308 116.8987 118.2579 124.5724 117.1509 114.2195 123.5295 122.2243 119.4692 119.5539 120.9734 118.8995 120.8229 120.2725 119.074 119.0704 121.8553 119.2886 120.2861 120.425 120.0009 123.1445 116.7521 122.6294 106.473 130.8964 110.5277 110.925 113.0905 106.9857 107.4825 107.5646</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="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">13 13 7 7 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 6 6 15 15 7 7 16 16 1 1 8 8 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 7 13 13 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">6 9 4 14 3 6 3 6 2 9 2 9 10 15 10 15 3 5 3 5 11 16 11 16 1 11 1 11 10 17 10 17 9 17 9 17 18 19 20 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-159.4335 22.41 -4.1493 176.2045 -172.1161 11.4512 -5.6963 177.871 -178.6736 -0.4901 2.9491 -178.8674 0.8561 -178.4637 179.3546 0.0347 142.577 -41.1128 -35.8167 140.4935 177.9502 -2.8657 -0.0625 179.1216 179.5136 -0.7038 -1.1764 178.6062 0.2407 -179.9436 -178.948 0.8677 179.924 0.1086 0.1415 -179.674 -134.0718 107.4296 -13.5173 46.3224 -72.1761 166.877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">108</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 27812 LenC2= 4953 LenP2D= 16852.</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= 164 RedAO= T EigKep= 5.11D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 25 out of a maximum of 108</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="60">0.00035 0.00302 0.00491 0.01326 0.01703 0.01767 0.01894 0.02066 0.02090 0.02104 0.02116 0.02125 0.02133 0.02177 0.02762 0.04192 0.04723 0.07315 0.07557 0.14320 0.15629 0.15870 0.15999 0.16024 0.16264 0.16285 0.16591 0.19226 0.21908 0.22851 0.24415 0.24974 0.24989 0.25039 0.25205 0.25848 0.28886 0.30864 0.31933 0.33270 0.33395 0.33631 0.34040 0.34164 0.34522 0.35173 0.37229 0.40246 0.41968 0.44215 0.45627 0.45715 0.45998 0.46473 0.46660 0.47433 0.54065 0.68870 0.87999 1.05615</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.32245278D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00012836 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="98">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="98">3.43947 2.71335 2.71164 2.39997 2.34293 2.60575 1.92929 1.92594 2.68866 2.68142 2.87466 2.66865 2.64748 2.06782 2.66337 2.06156 2.66242 2.06609 2.85429 2.07733 2.08402 2.08861 2.13667 2.10738 2.05093 2.12477 2.05669 2.22281 2.00368 2.05722 2.10395 2.12063 2.10029 2.04541 2.13747 2.09159 2.10224 2.08927 2.08291 2.07717 2.12310 2.07397 2.10094 2.10828 2.12790 2.10324 2.05186 2.15990 1.89779 2.22543 1.91156 1.93145 1.91805 1.92060 1.90128 1.88045 -2.46765 0.72974 -0.01025 3.12033 3.13000 0.00921 0.00392 -3.11687 -3.10054 -0.01531 0.03764 3.12288 0.00735 -3.12906 -3.13126 0.01552 2.99839 -0.16369 -0.14653 2.97458 3.09555 -0.05983 0.01181 3.13962 3.14156 0.00408 -0.00550 3.14021 -0.00009 3.13951 -3.12800 0.01160 3.13788 -0.00171 -0.00781 3.13578 2.98922 0.86880 -1.20591 -0.16391 -2.28433 1.92414</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="98">0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="98">0.00002 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00005 0.00011 0.00012 -0.00008 -0.00008 -0.00003 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00013 0.00013 0.00012 0.00012 0.00002 0.00004 0.00002 0.00004 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00009 0.00003 0.00004 0.00009 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="98">0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00005 0.00012 0.00011 0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00006 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00010 -0.00009 -0.00007 -0.00005 0.00004 0.00004 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00017 -0.00016 -0.00022 -0.00019 -0.00019 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="98">0.00003 0.00000 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00005 0.00010 0.00024 0.00023 -0.00003 -0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00008 -0.00006 -0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00003 0.00004 0.00006 0.00007 0.00006 0.00008 0.00005 0.00006 0.00002 0.00003 0.00004 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00005 -0.00004 -0.00012 -0.00007 -0.00019 -0.00015 -0.00010 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="98">3.43950 2.71335 2.71170 2.39996 2.34293 2.60575 1.92929 1.92595 2.68866 2.68142 2.87467 2.66865 2.64749 2.06782 2.66336 2.06157 2.66242 2.06609 2.85429 2.07734 2.08401 2.08860 2.13662 2.10737 2.05094 2.12477 2.05668 2.22282 2.00368 2.05721 2.10395 2.12063 2.10029 2.04543 2.13746 2.09159 2.10223 2.08928 2.08290 2.07717 2.12311 2.07396 2.10094 2.10828 2.12791 2.10325 2.05184 2.15989 1.89780 2.22544 1.91156 1.93147 1.91804 1.92056 1.90124 1.88055 -2.46741 0.72996 -0.01028 3.12027 3.12999 0.00918 0.00394 -3.11686 -3.10062 -0.01537 0.03759 3.12284 0.00737 -3.12906 -3.13126 0.01550 2.99842 -0.16365 -0.14647 2.97464 3.09561 -0.05975 0.01186 3.13968 3.14157 0.00411 -0.00546 3.14026 -0.00008 3.13951 -3.12801 0.01158 3.13785 -0.00173 -0.00786 3.13575 2.98910 0.86873 -1.20610 -0.16406 -2.28443 1.92392</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">0.000013 0.000003 0.000561 0.000128</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">-2.073535e-09</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">10 7 13 12 13 12 21 22 7 8 12 9 10 15 11 16 11 17 14 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.8201 1.4358 1.4349 1.27 1.2398 1.3789 1.0209 1.0192 1.4228 1.4189 1.5212 1.4122 1.401 1.0942 1.4094 1.0909 1.4089 1.0933 1.5104 1.0993 1.1028 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">7 12 12 21 7 7 8 2 2 6 6 6 10 7 7 11 1 1 8 9 9 10 3 3 5 2 2 4 13 13 13 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">13 21 22 22 8 12 12 6 9 9 10 15 15 11 16 16 8 11 11 10 17 17 5 6 6 4 14 14 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">122.4222 120.7441 117.5096 121.7402 117.8396 127.3577 114.8024 117.8699 120.5473 121.5032 120.3375 117.1936 122.4682 119.8394 120.4495 119.7064 119.3418 119.0131 121.6447 118.8298 120.3748 120.7954 121.9196 120.5066 117.563 123.7532 108.7355 127.5079 109.5246 110.6642 109.8964 110.0424 108.9356 107.7419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">13 13 7 7 21 21 22 22 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 6 6 15 15 7 7 16 16 1 1 8 8 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">7 7 13 13 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">6 9 4 14 3 6 3 6 2 9 2 9 10 15 10 15 3 5 3 5 11 16 11 16 1 11 1 11 10 17 10 17 9 17 9 17 18 19 20 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-141.3861 41.8107 -0.5874 178.7819 179.3358 0.5275 0.2246 -178.5838 -177.6478 -0.8769 2.1567 178.9276 0.4211 -179.2821 -179.4077 0.889 171.795 -9.3789 -8.3954 170.4306 177.3618 -3.428 0.6765 179.8867 179.998 0.2338 -0.3149 179.921 -0.005 179.8807 -179.2211 0.6646 179.7875 -0.0977 -0.4477 179.6672 171.2697 49.7785 -69.0937 -9.3914 -130.8825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.393986"
                                 y3="0.331003"
                                 z3="-0.277243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.439189"
                                 y3="0.312448"
                                 z3="0.350931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.265797"
                                 y3="-3.142127"
                                 z3="-0.460552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.987765"
                                 y3="2.411284"
                                 z3="-0.373531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.14197"
                                 y3="-2.289941"
                                 z3="1.094625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.597429"
                                 y3="-0.84508"
                                 z3="0.123068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.058841"
                                 y3="0.399826"
                                 z3="0.170816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.991839"
                                 y3="-0.855292"
                                 z3="-0.027137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.634491"
                                 y3="1.613156"
                                 z3="0.083779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.683136"
                                 y3="0.355312"
                                 z3="-0.105824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.022296"
                                 y3="1.588143"
                                 z3="-0.053591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.092546"
                                 y3="-2.17213"
                                 z3="0.186924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.343862"
                                 y3="1.339189"
                                 z3="0.024262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.703094"
                                 y3="0.801317"
                                 z3="0.284636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.521935"
                                 y3="-1.813273"
                                 z3="-0.092317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.099778"
                                 y3="2.567543"
                                 z3="0.109071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.585996"
                                 y3="2.521352"
                                 z3="-0.122621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.379315"
                                 y3="1.033502"
                                 z3="-0.55721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.142278"
                                 y3="1.260122"
                                 z3="1.186834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.715463"
                                 y3="-0.291796"
                                 z3="0.427621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.544301"
                                 y3="-1.49394"
                                 z3="1.561939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.654759"
                                 y3="-3.15682"
                                 z3="1.14662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                        </bondArray>
                        <formula concise="C9H8ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.55419999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8ClNO3/c1-5(12)14-8-3-2-6(10)4-7(8)9(11)13/h2-4H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,8,13,10,6,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s9s10;s3s5s6;s2s4;s13;s8;s9;s11;s14;s14;s14;s5;s5;/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">0.9108671 0.3973264 0.2844712</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <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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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">0.74381 1.22405 0.97434 1.00989 1.08810 0.92349 1.78320 1.80372 1.80213 0.22824 0.22678 0.22757 0.68220 0.94093 0.91344 0.51902 0.94897 0.95660 1.13228 0.85937 0.94309 0.88175 1.02333 1.21473 1.22813 0.19296 0.37503 0.47049 1.13243 0.85926 0.97034 0.84140 1.18502 1.13442 1.09252 0.40568 0.26964 0.33382 1.13245 0.85921 0.97632 0.83037 1.29754 1.09626 1.02262 0.39070 0.23174 0.33824 1.15914 0.83127 0.82903 0.72392 1.04431 1.01504 1.08580 0.32222 0.23320 0.37839 1.17428 0.81386 0.75447 0.44705 0.92634 0.90112 0.80793 -0.09358 -0.10628 0.22942 1.17437 0.81389 0.77064 0.30428 0.74581 0.97159 0.84624 -0.02269 -0.07312 0.20274 1.17435 0.81395 0.75136 0.55344 0.91986 0.94550 0.76215 0.07947 0.11986 0.20121 1.17432 0.81407 0.75292 0.52158 0.92819 0.94447 0.77150 0.00182 0.13442 0.23826 1.17435 0.81397 0.75285 0.61593 0.80036 0.96708 0.83912 -0.05854 0.00867 0.25352 1.17436 0.81404 0.75313 0.52853 0.92659 0.93129 0.76810 0.02817 0.06391 0.22090 1.17448 0.81399 0.79213 0.22812 0.82239 0.89996 0.79222 0.12199 0.12331 0.10246 1.17461 0.81396 0.81393 0.19996 0.89261 0.82629 0.74459 0.04980 0.07357 0.13723 1.17413 0.81433 0.72620 0.71877 0.87881 0.94282 0.94055 0.14866 0.21381 0.22393 0.50566 0.20191 0.50432 0.19869 0.51185 0.22808 0.50145 0.24031 0.50190 0.24295 0.50509 0.23413 0.49431 0.16853 0.49542 0.17846</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1425 1.5618 2.7333</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.9098 -96.9861 -87.7606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3009 -4.1180 -3.5321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3091 -9.7673 -0.5418 7.3009 -4.1180 -3.5321</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-179.8563 19.3041 -14.9995 -32.3671 -9.0635 5.5244 -47.0113 -1.6838 18.9196 -0.0494</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3020.8217 -1473.0902 -175.2546 19.6068 80.2090 176.8121 -4.1175 95.6422 44.8686 -707.8042 -540.2394 -259.2961 11.3099 3.2254 18.3158</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="4.502889"
                                 y3="0.421188"
                                 z3="-0.397572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.467994"
                                 y3="0.346491"
                                 z3="0.552294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.762535"
                                 y3="-3.280263"
                                 z3="0.128527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.062117"
                                 y3="2.099027"
                                 z3="-0.913595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.263102"
                                 y3="-2.356585"
                                 z3="0.768646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.637685"
                                 y3="-0.858632"
                                 z3="0.221101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.057667"
                                 y3="0.381002"
                                 z3="0.285026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.039997"
                                 y3="-0.821565"
                                 z3="0.007678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.619229"
                                 y3="1.614088"
                                 z3="0.160177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.703461"
                                 y3="0.405256"
                                 z3="-0.124586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.013242"
                                 y3="1.631028"
                                 z3="-0.046773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.050134"
                                 y3="-2.25483"
                                 z3="0.360687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.394933"
                                 y3="1.232785"
                                 z3="-0.091384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.789367"
                                 y3="0.910484"
                                 z3="0.391379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.562323"
                                 y3="-1.781263"
                                 z3="-0.05173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.068611"
                                 y3="2.554554"
                                 z3="0.209974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.54583"
                                 y3="2.580635"
                                 z3="-0.146582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.489531"
                                 y3="1.677162"
                                 z3="0.030299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.818177"
                                 y3="0.86095"
                                 z3="1.492705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.104032"
                                 y3="-0.074709"
                                 z3="0.001582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.816458"
                                 y3="-1.520233"
                                 z3="0.96003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.649259"
                                 y3="-3.292774"
                                 z3="0.883217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H8ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.55419999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8ClNO3/c1-5(12)14-8-3-2-6(10)4-7(8)9(11)13/h2-4H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,8,13,10,6,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s9s10;s3s5s6;s2s4;s13;s8;s9;s11;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.046427 0.000000 5.288456 4.278807 0.000000 6.795641 2.360761 6.164531 0.000000 6.505594 2.719450 2.316494 4.829165 0.000000 4.118313 2.448652 2.426614 4.162236 2.481262 0.000000 4.611532 1.435843 3.755275 2.899331 3.030074 1.422777 0.000000 2.788279 3.737241 2.773393 5.119174 3.720998 1.418945 2.433780 0.000000 4.100843 2.473269 4.896551 2.928783 4.436176 2.473540 1.412189 2.823871 0.000000 1.820087 4.226424 4.173046 5.118801 4.915206 2.446292 2.791451 1.400988 2.426188 0.000000 2.790182 3.758713 5.071073 4.192727 5.224978 2.856978 2.441581 2.453343 1.409392 1.408891 0.000000 5.250054 3.017996 1.270011 5.004145 1.378903 1.521206 2.639120 2.477584 3.915687 3.788363 4.372609 0.000000 6.952150 1.434940 5.512311 1.239827 3.860605 3.697085 2.515955 4.888637 3.048581 5.165222 4.426352 4.283243 0.000000 8.344062 2.394317 6.192841 2.469612 4.147057 4.770488 3.770577 6.093334 4.470373 6.532863 5.863569 4.976135 1.510426 0.000000 2.955706 4.597351 2.349197 6.097942 3.954477 2.151724 3.413670 1.094245 3.917770 2.192280 3.456189 2.589488 5.801762 6.912728 0.000000 4.958143 2.711803 5.876500 2.451512 5.119068 3.460318 2.178510 3.914775 1.090933 3.416701 2.168043 4.811780 2.811927 4.197603 5.008632 0.000000 2.925113 4.646570 6.132370 4.696108 6.302520 3.950287 3.435530 3.443055 2.177178 2.181194 1.093328 5.465121 5.121609 6.573700 4.362960 2.502884 0.000000 9.089784 3.342581 7.222874 2.638417 5.217865 5.723198 4.624536 6.991344 5.110800 7.306221 6.503393 6.014837 2.144672 1.099274 7.854685 4.645294 7.095340 0.000000 8.544395 2.583099 6.324046 3.225966 4.171954 4.942534 3.978727 6.273306 4.693977 6.734615 6.080169 5.094445 2.161764 1.102815 7.076534 4.429538 6.793023 1.804315 0.000000 8.630430 2.725690 5.828822 3.119630 3.723738 4.811091 4.081799 6.189259 5.018604 6.825558 6.350820 4.705207 2.153881 1.105243 6.881529 4.936334 7.161946 1.794015 1.783429 0.000000 6.748804 1.942250 3.231146 4.082874 1.020937 2.646988 2.676504 4.033281 4.049236 5.031259 5.060702 2.093563 3.003201 3.181843 4.501723 4.551918 6.088618 4.270019 3.156051 2.870742 0.000000 7.299512 3.658773 2.527146 5.698290 1.019164 3.404931 4.048164 4.525931 5.454001 5.799764 6.206660 2.058714 4.688984 4.742294 4.571238 6.131523 7.290830 5.787477 4.725368 4.142359 1.782065 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8906641 0.3800017 0.2730344</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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 27812 LenC2= 4937 LenP2D= 16705.</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= 164 RedAO= T EigKep= 5.51D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22.</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">-1087.06816672944</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.92108311862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.147083610819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.22631258110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305229462478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.28939730260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063084721505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38006927138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090671968783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38606800822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005998736834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38691609409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000848085874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38707930417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163210081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38709768830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018384122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38709995932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002271028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38703686212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063097206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38703718484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000322719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38703708583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38703723502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38703723938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38703723975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38703723979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.38703723979</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">-1087.38703724</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.084129409934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.461740218712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.339394700497e+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=93884445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101250 IEndB=      101250 NGot=   939524096 MDV=   847885632</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885632 LenY=   847858295</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=  13530 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">-1.62977724e+00 6.14477101e-01 1.07534782e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047849176 -0.000613899 -0.004763352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007188908 -0.009520837 0.006128219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027289418 -0.050711824 -0.038860881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008999911 0.068287129 -0.025518103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002443316 0.005523433 -0.000735422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003816678 0.000600382 0.000449877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003716007 -0.001277670 0.001816217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002554024 -0.007556647 -0.001533735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003895606 0.013368645 0.000745735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026189498 0.000569993 0.002205131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004282539 0.005098946 -0.000233597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032339108 0.032012694 0.038687265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011472502 -0.056711733 0.020142015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024555289 -0.004234088 -0.000407765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001890941 0.001350704 -0.000067894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002924796 -0.003604944 -0.000173982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726576 0.000575675 0.000008416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715339 0.002709412 0.000570328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052389 0.002682848 0.000635608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003915510 0.002286011 -0.000557968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001208081 0.010894604 0.003369868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000545744 -0.011728835 -0.001905979</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068287129</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018282541</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40712356721</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40713126554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007698330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40713110027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40713130074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40713130667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40713130778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40713130782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40713130780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1087.40713131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.083221051162e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.427335277565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.322717294984e+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=93884445.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101250 IEndB=      101250 NGot=   939524096 MDV=   847885632</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885632 LenY=   847858295</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-100.709869 -18.847508 -18.799174 -18.739024 -14.024915 -10.069540 -10.017772 -10.001527 -9.980195 -9.949738 -9.940103 -9.938601 -9.937964 -9.932455 -9.188854 -7.014734 -7.000868 -7.000431 -1.043513 -0.977372 -0.952441 -0.833771 -0.825337 -0.778932 -0.728269 -0.718146 -0.681335 -0.609111 -0.603183 -0.550498 -0.539547 -0.500285 -0.475173 -0.472192 -0.453580 -0.444163 -0.432486 -0.424199 -0.407218 -0.396212 -0.391565 -0.373007 -0.372121 -0.366250 -0.354211 -0.345416 -0.340681 -0.316791 -0.287844 -0.275396 -0.265889 -0.252774 -0.233998 -0.229737 -0.214274 -0.094109 -0.082083 -0.054592 -0.021384 0.000088 0.026106 0.067073 0.077922 0.085670 0.096374 0.109710 0.119847 0.137554 0.140958 0.146033 0.152032 0.158190 0.176414 0.188878 0.202002 0.217263 0.219316 0.227557 0.247333 0.256528 0.263898 0.274611 0.276463 0.284187 0.301990 0.316138 0.336566 0.344908 0.346601 0.349519 0.365103 0.367723 0.375439 0.388498 0.399948 0.404614 0.411881 0.420863 0.434613 0.438905 0.477010 0.484090 0.502163 0.505289 0.520077 0.539761 0.555762 0.590260 0.593074 0.610199 0.626568 0.643305 0.663528 0.684118 0.698294 0.705774 0.739010 0.763597 0.779150 0.793951 0.802473 0.819235 0.838647 0.855859 0.872808 0.923482 0.934120 0.942058 0.970109 0.993689 1.009320 1.045310 1.051809 1.062999 1.105792 1.109975 1.149917 1.162141 1.192566 1.259763 1.300067 1.343165 1.420902 1.598009 1.672238 1.700250 5.869002 5.901999 5.904323 8.804882 22.232546 22.333332 22.469368 22.542419 22.559386 22.577778 22.648740 22.666921 22.755865 31.460196 41.479720 41.492168 41.554219 217.707119</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">137.016883 29.115602 29.116590 29.117708 22.045203 15.958651 15.957910 15.956558 15.956087 15.953780 15.954733 15.954728 15.954220 15.953262 21.398133 20.478958 20.497607 20.497762 2.511010 2.796188 2.485631 2.140371 1.821797 2.337826 1.733411 1.656415 2.008270 1.748580 1.759542 1.588868 1.662058 1.460617 1.602845 1.738657 1.450875 1.581711 1.769508 1.595161 1.279951 1.358270 1.362469 1.855442 1.645092 1.930060 1.415666 1.971972 1.933832 2.092344 2.074393 2.403217 2.235109 1.458303 2.039260 1.848841 2.372586 1.873223 1.883794 1.827623 2.695471 2.009831 2.355569 1.620216 1.509084 1.688228 1.644928 1.531030 1.020398 1.862511 1.516745 1.268277 1.526299 1.609894 1.522161 1.714818 1.658939 1.374496 1.685800 1.247160 1.269093 1.552716 1.346482 1.565393 1.528765 1.315668 1.554127 1.758108 2.178795 1.700286 1.521017 2.197846 2.103646 1.685948 1.829119 1.780031 2.048385 2.334046 1.736026 2.046935 2.177524 1.933498 2.868520 2.667431 2.117469 2.516494 2.080303 2.572137 2.603110 2.112631 2.969599 2.268785 2.929174 2.622826 2.748444 3.135378 2.641617 2.426174 2.399775 2.835451 2.523884 2.730347 2.686520 2.794197 2.957105 2.740249 2.705313 2.759507 2.922381 3.039605 2.973059 3.036795 2.644905 2.939268 3.051355 2.796690 3.122463 2.925553 2.997224 3.045632 2.937283 2.918158 2.758209 3.426460 2.997754 5.089217 5.281035 5.225257 16.518485 16.513904 16.579676 34.862191 57.410294 57.405464 57.407244 57.399269 57.402552 57.387360 57.400358 57.395507 57.384377 80.073500 105.849066 105.842199 105.844583 561.925406</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.083221051162D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3092.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T14:20:28.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl O O O N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.003510 -0.321142 -0.224526 -0.175453 -0.622317 0.145387 0.266237 -0.321144 -0.281544 -0.167326 -0.209027 0.128954 0.273450 -0.782007 0.292423 0.296990 0.260076 0.258244 0.255158 0.260778 0.337155 0.326124</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="50">-10.06954 -10.01777 -10.00153 -9.98020 -9.94974 -9.94010 -9.93860 -9.93796 -9.93245 -9.18885 -7.01473 -7.00087 -7.00043 -1.04351 -0.97737 -0.95244 -0.83377 -0.82534 -0.77893 -0.72827 -0.71815 -0.68134 -0.60911 -0.60318 -0.55050 -0.53955 -0.50028 -0.47517 -0.47219 -0.45358 -0.44416 -0.43249 -0.42420 -0.40722 -0.39621 -0.39156 -0.37301 -0.37212 -0.36625 -0.35421 -0.34542 -0.34068 -0.31679 -0.28784 -0.27540 -0.26589 -0.25277 -0.23400 -0.22974 -0.21427</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.09411 -0.08208 -0.05459 -0.02138 0.00009 0.02611 0.06707 0.07792 0.08567 0.09637 0.10971 0.11985 0.13755 0.14096 0.14603 0.15203 0.15819 0.17641 0.18888 0.20200 0.21726 0.21932 0.22756 0.24733 0.25653 0.26390 0.27461 0.27646 0.28419 0.30199 0.31614 0.33657 0.34491 0.34660 0.34952 0.36510 0.36772 0.37544 0.38850 0.39995 0.40461 0.41188 0.42086 0.43461 0.43890 0.47701 0.48409 0.50216 0.50529 0.52008 0.53976 0.55576 0.59026 0.59307 0.61020 0.62657 0.64331 0.66353 0.68412 0.69829 0.70577 0.73901 0.76360 0.77915 0.79395 0.80247 0.81924 0.83865 0.85586 0.87281 0.92348 0.93412 0.94206 0.97011 0.99369 1.00932 1.04531 1.05181 1.06300 1.10579 1.10998 1.14992 1.16214 1.19257 1.25976 1.30007 1.34316 1.42090 1.59801 1.67224 1.70025 5.86900 5.90200 5.90432 8.80488 22.23255 22.33333 22.46937 22.54242 22.55939 22.57778 22.64874 22.66692 22.75587 31.46020 41.47972 41.49217 41.55422 217.70712</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-100.70987 -18.84751 -18.79917 -18.73902 -14.02491 -10.06954 -10.01777 -10.00153 -9.98020 -9.94974 -9.94010 -9.93860 -9.93796 -9.93245 -9.18885 -7.01473 -7.00087 -7.00043 -1.04351 -0.97737 -0.95244 -0.83377 -0.82534 -0.77893 -0.72827 -0.71815 -0.68134 -0.60911 -0.60318 -0.55050 -0.53955 -0.50028 -0.47517 -0.47219 -0.45358 -0.44416 -0.43249 -0.42420 -0.40722 -0.39621 -0.39156 -0.37301 -0.37212 -0.36625 -0.35421 -0.34542 -0.34068 -0.31679 -0.28784 -0.27540 -0.26589 -0.25277 -0.23400 -0.22974 -0.21427 -0.09411 -0.08208 -0.05459 -0.02138 0.00009 0.02611 0.06707 0.07792 0.08567 0.09637 0.10971 0.11985 0.13755 0.14096 0.14603 0.15203 0.15819 0.17641 0.18888 0.20200 0.21726 0.21932 0.22756 0.24733 0.25653 0.26390 0.27461 0.27646 0.28419 0.30199 0.31614 0.33657 0.34491 0.34660 0.34952 0.36510 0.36772 0.37544 0.38850 0.39995 0.40461 0.41188 0.42086 0.43461 0.43890 0.47701 0.48409 0.50216 0.50529 0.52008 0.53976 0.55576 0.59026 0.59307 0.61020 0.62657 0.64331 0.66353 0.68412 0.69829 0.70577 0.73901 0.76360 0.77915 0.79395 0.80247 0.81924 0.83865 0.85586 0.87281 0.92348 0.93412 0.94206 0.97011 0.99369 1.00932 1.04531 1.05181 1.06300 1.10579 1.10998 1.14992 1.16214 1.19257 1.25976 1.30007 1.34316 1.42090 1.59801 1.67224 1.70025 5.86900 5.90200 5.90432 8.80488 22.23255 22.33333 22.46937 22.54242 22.55939 22.57778 22.64874 22.66692 22.75587 31.46020 41.47972 41.49217 41.55422 217.70712</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00135 0.00000 0.00002 0.00002 -0.00005 0.00008 0.00231 0.01502 0.02465 -0.01083 0.00222 0.01448 -0.00440 -0.00672 0.00177 -0.00449 -0.00280 0.00520 0.00293 0.00369 0.00651 0.00153 -0.00125 0.00100 0.00064 0.00303 0.00308 0.00174 -0.00076 0.00098 -0.00191 -0.00078 -0.00004 -0.00001 -0.00012 0.00005 -0.00005 -0.00003 0.00000 0.00023 -0.00009 0.00010 0.00001 -0.01033 0.00090 -0.00150 0.00155 0.00058 -0.00069 -0.00039 0.00053 0.00008 -0.00207 -0.00280 0.00262 -0.00131 0.00101 -0.00287 -0.00177 -0.00616 0.00022 -0.00261 0.00083 -0.00030 -0.00208 -0.00041 0.00260 -0.00067 0.00058 0.00092 0.00147 -0.00097 0.00309 0.00121 -0.00186 -0.00625 -0.00152 -0.00102 -0.00111 0.00239 0.00314 -0.00265 0.00415 -0.00019 0.00052 -0.00262 -0.00643 0.00262 0.00947 0.00288 0.00683 0.00003 -0.00121 0.00196 -0.00084 0.00321 0.00432 -0.00012 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                                dictRef="g:totaloccup"
                                rows="164">0.74384 1.22402 0.97467 1.01025 1.08969 0.92728 1.78196 1.80348 1.80201 0.22890 0.22713 0.22786 0.65909 0.93392 0.90853 0.56392 0.96611 0.96817 1.13234 0.85938 0.94129 0.90633 1.00551 1.21242 1.21786 0.21362 0.42023 0.44771 1.13252 0.85920 0.97252 0.86058 1.19970 1.12520 1.05142 0.39175 0.29631 0.38642 1.13256 0.85912 0.98158 0.85402 1.29880 1.04783 1.02572 0.39955 0.29293 0.29527 1.15913 0.83125 0.82655 0.73911 0.98374 1.01130 1.14657 0.21532 0.22914 0.50113 1.17435 0.81389 0.75251 0.49381 0.91435 0.89035 0.80217 -0.08485 -0.08570 0.23460 1.17443 0.81391 0.76838 0.33622 0.72595 0.96182 0.84147 -0.04221 -0.10907 0.19290 1.17437 0.81396 0.75327 0.56907 0.91153 0.95591 0.75000 0.08435 0.07524 0.19758 1.17435 0.81409 0.75525 0.51833 0.91866 0.93388 0.77504 0.04797 0.12279 0.23726 1.17448 0.81398 0.74701 0.67236 0.75916 0.95718 0.82572 -0.04149 -0.03102 0.24604 1.17439 0.81407 0.75558 0.53175 0.91266 0.93489 0.76442 0.02507 0.07517 0.22276 1.17455 0.81403 0.79119 0.23230 0.84122 0.89283 0.74757 0.07831 0.11190 0.15821 1.17474 0.81401 0.81480 0.23981 0.87038 0.76918 0.76693 0.07109 0.10152 0.11172 1.17416 0.81433 0.72663 0.72204 0.86191 0.94754 0.93955 0.14167 0.22322 0.20511 0.50139 0.18809 0.50970 0.21525 0.51031 0.22683 0.50406 0.23424 0.50236 0.24193 0.50143 0.24448 0.48027 0.14924 0.48850 0.17941</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl O O O N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.040829 -0.356677 -0.275620 -0.187375 -0.643224 0.094536 0.336190 -0.285269 -0.297618 -0.123416 -0.210765 0.157892 0.265826 -0.756153 0.310520 0.275048 0.262859 0.261702 0.255709 0.254086 0.370491 0.332087</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">-2.07212954e+00 8.12552026e-01 8.84759893e-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">-5.2668 2.0653 2.2488</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0879</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.5799 -95.2286 -90.5990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7787 -5.0249 1.8177</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5559 -7.0928 -2.4631 9.7787 -5.0249 1.8177</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-202.2038 40.6901 -16.7339 -54.5179 -3.5424 8.0462 -42.3293 -6.1445 9.4301 -3.4252</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3193.1415 -1480.0884 -190.6794 20.7793 76.1167 210.0047 79.4070 96.9088 90.6492 -734.5323 -591.1997 -268.2779 35.6162 -4.1321 24.9617</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">-1087.4071313</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.618E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.567E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.1045998,-5.2733163,-1.8312835,7.2702242,-3.73589,1.3513814</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H8Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.0721295 0.812552 0.8847599</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="4.50288948"
                        y3="0.42118836"
                        z3="-0.39757182">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005932 -0.000002893 0.000000512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007374 -0.000011214 0.000004809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006488 0.000004836 -0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000730 0.000000199 0.000000332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001844 0.000002864 -0.000001869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002441 0.000000191 0.000002964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000574 0.000005945 -0.000000796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004831 -0.000004127 -0.000001039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003092 -0.000000951 0.000000356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004017 0.000000564 0.000000976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001272 -0.000002278 0.000002240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004830 -0.000010456 -0.000002226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003400 0.000009097 -0.000004046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006257 -0.000013714 0.000008587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000300 -0.000000931 0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002224 -0.000000585 0.000002785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002033 -0.000000913 0.000002637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004953 0.000005013 -0.000000794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000869 0.000010511 -0.000003576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000442 0.000008623 -0.000008252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000723 0.000001674 -0.000001956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003148 -0.000001455 -0.000001972</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.46799441"
                        y3="0.34649133"
                        z3="0.55229354"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76253543"
                        y3="-3.2802631"
                        z3="0.12852652"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.06211696"
                        y3="2.09902674"
                        z3="-0.91359506"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.26310245"
                        y3="-2.35658476"
                        z3="0.76864605"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.63768464"
                        y3="-0.85863191"
                        z3="0.22110126"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05766702"
                        y3="0.38100233"
                        z3="0.28502597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.03999723"
                        y3="-0.8215651"
                        z3="0.00767785"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61922926"
                        y3="1.61408839"
                        z3="0.16017651"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.70346096"
                        y3="0.40525613"
                        z3="-0.12458553"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01324217"
                        y3="1.63102803"
                        z3="-0.04677258"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.05013352"
                        y3="-2.25482975"
                        z3="0.36068681"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39493254"
                        y3="1.23278534"
                        z3="-0.09138375"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.78936738"
                        y3="0.91048429"
                        z3="0.39137943"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.56232265"
                        y3="-1.78126271"
                        z3="-0.05172968"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.06861088"
                        y3="2.5545536"
                        z3="0.20997371"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5458303"
                        y3="2.58063536"
                        z3="-0.14658168"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.48953074"
                        y3="1.67716237"
                        z3="0.03029878"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.81817668"
                        y3="0.86095011"
                        z3="1.49270507"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.10403168"
                        y3="-0.07470924"
                        z3="0.00158169"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.81645773"
                        y3="-1.5202334"
                        z3="0.96002962"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.64925893"
                        y3="-3.29277442"
                        z3="0.88321728"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.55419999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8ClNO3/c1-5(12)14-8-3-2-6(10)4-7(8)9(11)13/h2-4H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,8,13,10,6,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s9s10;s3s5s6;s2s4;s13;s8;s9;s11;s14;s14;s14;s5;s5;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H8ClNO3)]</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="4.50289"
                        y3="0.42119"
                        z3="-0.39757"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.46799"
                        y3="0.34649"
                        z3="0.55229"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76254"
                        y3="-3.28026"
                        z3="0.12853"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.06212"
                        y3="2.09903"
                        z3="-0.9136"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.2631"
                        y3="-2.35658"
                        z3="0.76865"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.63769"
                        y3="-0.85863"
                        z3="0.2211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.05767"
                        y3="0.3810"
                        z3="0.28503"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0400"
                        y3="-0.82157"
                        z3="0.00768"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61923"
                        y3="1.61409"
                        z3="0.16018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.70346"
                        y3="0.40526"
                        z3="-0.12459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.01324"
                        y3="1.63103"
                        z3="-0.04677"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.05013"
                        y3="-2.25483"
                        z3="0.36069"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39493"
                        y3="1.23279"
                        z3="-0.09138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.78937"
                        y3="0.91048"
                        z3="0.39138"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.56232"
                        y3="-1.78126"
                        z3="-0.05173"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.06861"
                        y3="2.55455"
                        z3="0.20997"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.54583"
                        y3="2.58064"
                        z3="-0.14658"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.48953"
                        y3="1.67716"
                        z3="0.0303"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.81818"
                        y3="0.86095"
                        z3="1.49271"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.10403"
                        y3="-0.07471"
                        z3="0.00158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.81646"
                        y3="-1.52023"
                        z3="0.96003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.64926"
                        y3="-3.29277"
                        z3="0.88322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
               </bondArray>
               <formula concise="C9H8ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.55419999999992</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/C9H8ClNO3/c1-5(12)14-8-3-2-6(10)4-7(8)9(11)13/h2-4H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,8,13,10,6,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s9s10;s3s5s6;s2s4;s13;s8;s9;s11;s14;s14;s14;s5;s5;/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-733.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=000230843-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000037 0.014855 0.004749</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.068836e-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">933.9898449006</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="4.502889"
                                 y3="0.421188"
                                 z3="-0.397572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.467994"
                                 y3="0.346491"
                                 z3="0.552294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.762535"
                                 y3="-3.280263"
                                 z3="0.128527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.062117"
                                 y3="2.099027"
                                 z3="-0.913595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.263102"
                                 y3="-2.356585"
                                 z3="0.768646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.637685"
                                 y3="-0.858632"
                                 z3="0.221101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.057667"
                                 y3="0.381002"
                                 z3="0.285026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.039997"
                                 y3="-0.821565"
                                 z3="0.007678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.619229"
                                 y3="1.614088"
                                 z3="0.160177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.703461"
                                 y3="0.405256"
                                 z3="-0.124586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.013242"
                                 y3="1.631028"
                                 z3="-0.046773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.050134"
                                 y3="-2.25483"
                                 z3="0.360687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.394933"
                                 y3="1.232785"
                                 z3="-0.091384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.789367"
                                 y3="0.910484"
                                 z3="0.391379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.562323"
                                 y3="-1.781263"
                                 z3="-0.05173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.068611"
                                 y3="2.554554"
                                 z3="0.209974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.54583"
                                 y3="2.580635"
                                 z3="-0.146582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.489531"
                                 y3="1.677162"
                                 z3="0.030299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.818177"
                                 y3="0.86095"
                                 z3="1.492705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.104032"
                                 y3="-0.074709"
                                 z3="0.001582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.816458"
                                 y3="-1.520233"
                                 z3="0.96003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.649259"
                                 y3="-3.292774"
                                 z3="0.883217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H8ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.55419999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8ClNO3/c1-5(12)14-8-3-2-6(10)4-7(8)9(11)13/h2-4H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,8,13,10,6,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s9s10;s3s5s6;s2s4;s13;s8;s9;s11;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 6.046426 0.000000 5.288456 4.278806 0.000000 6.795640 2.360762 6.164531 0.000000 6.505593 2.719450 2.316493 4.829165 0.000000 4.118312 2.448652 2.426614 4.162236 2.481262 0.000000 4.611532 1.435843 3.755274 2.899331 3.030073 1.422777 0.000000 2.788279 3.737240 2.773393 5.119174 3.720997 1.418944 2.433780 0.000000 4.100843 2.473269 4.896551 2.928783 4.436175 2.473539 1.412189 2.823870 0.000000 1.820087 4.226424 4.173046 5.118802 4.915206 2.446292 2.791451 1.400988 2.426188 0.000000 2.790182 3.758713 5.071073 4.192726 5.224978 2.856978 2.441581 2.453343 1.409393 1.408891 0.000000 5.250053 3.017995 1.270010 5.004145 1.378903 1.521207 2.639120 2.477583 3.915686 3.788363 4.372609 0.000000 6.952150 1.434941 5.512311 1.239828 3.860605 3.697086 2.515955 4.888637 3.048581 5.165223 4.426352 4.283244 0.000000 8.344062 2.394317 6.192840 2.469612 4.147057 4.770488 3.770576 6.093333 4.470373 6.532862 5.863568 4.976135 1.510425 0.000000 2.955705 4.597351 2.349198 6.097943 3.954477 2.151724 3.413670 1.094246 3.917771 2.192280 3.456189 2.589488 5.801762 6.912728 0.000000 4.958143 2.711804 5.876500 2.451513 5.119068 3.460319 2.178510 3.914775 1.090934 3.416701 2.168043 4.811780 2.811928 4.197603 5.008632 0.000000 2.925113 4.646570 6.132369 4.696108 6.302519 3.950287 3.435530 3.443055 2.177178 2.181194 1.093328 5.465121 5.121610 6.573700 4.362960 2.502884 0.000000 9.089783 3.342581 7.222874 2.638417 5.217865 5.723198 4.624536 6.991344 5.110800 7.306221 6.503393 6.014838 2.144672 1.099274 7.854685 4.645294 7.095340 0.000000 8.544394 2.583099 6.324045 3.225967 4.171954 4.942534 3.978728 6.273306 4.693977 6.734616 6.080169 5.094446 2.161764 1.102816 7.076535 4.429539 6.793023 1.804314 0.000000 8.630430 2.725691 5.828822 3.119630 3.723739 4.811092 4.081799 6.189259 5.018604 6.825558 6.350820 4.705208 2.153881 1.105243 6.881530 4.936335 7.161946 1.794014 1.783429 0.000000 6.748803 1.942250 3.231147 4.082874 1.020938 2.646989 2.676503 4.033281 4.049235 5.031259 5.060702 2.093564 3.003200 3.181842 4.501724 4.551918 6.088618 4.270018 3.156050 2.870742 0.000000 7.299511 3.658773 2.527145 5.698289 1.019163 3.404931 4.048163 4.525931 5.454000 5.799764 6.206659 2.058714 4.688983 4.742293 4.571238 6.131523 7.290829 5.787476 4.725368 4.142358 1.782065 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H8ClNO3</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="4.078054"
                                 y3="-0.683615"
                                 z3="0.073675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.931162"
                                 y3="-0.197806"
                                 z3="-0.387393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.52348"
                                 y3="3.219133"
                                 z3="0.391993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.518283"
                                 y3="-2.123463"
                                 z3="0.845623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.590693"
                                 y3="2.494915"
                                 z3="-0.21786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.256831"
                                 y3="0.847473"
                                 z3="-0.046843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.509715"
                                 y3="-0.335703"
                                 z3="-0.238669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.666373"
                                 y3="0.715559"
                                 z3="0.049036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.104054"
                                 y3="-1.602643"
                                 z3="-0.350145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.267636"
                                 y3="-0.545713"
                                 z3="-0.05316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.506005"
                                 y3="-1.713329"
                                 z3="-0.257033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.259841"
                                 y3="2.273695"
                                 z3="0.067217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.85888"
                                 y3="-1.128722"
                                 z3="0.188618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.263484"
                                 y3="-0.674752"
                                 z3="-0.131361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.244577"
                                 y3="1.630766"
                                 z3="0.208568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.500574"
                                 y3="-2.499041"
                                 z3="-0.495162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.99019"
                                 y3="-2.69007"
                                 z3="-0.34015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.97847"
                                 y3="-1.454986"
                                 z3="0.166017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.366695"
                                 y3="-0.457915"
                                 z3="-1.207712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.494268"
                                 y3="0.253258"
                                 z3="0.422803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.202147"
                                 y3="1.722871"
                                 z3="-0.486907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.930828"
                                 y3="3.454059"
                                 z3="-0.162668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H8ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">205.55419999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8ClNO3/c1-5(12)14-8-3-2-6(10)4-7(8)9(11)13/h2-4H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,8,13,10,6,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s9s10;s3s5s6;s2s4;s13;s8;s9;s11;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8906641 0.3800018 0.2730344</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= 5460 NPrTT= 27812 LenC2= 4937 LenP2D= 16705.</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= 164 RedAO= T EigKep= 5.51D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 157 158 158 158 158 MxSgAt= 22 MxSgA2= 22.</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">-1087.08404326997</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1086.75972025703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.324323012941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.23324384968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.473523592658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.27936783586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046123986181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.39277528450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113407448633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40401255327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011237268774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40676609015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002753536876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40705114564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285055494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40708210433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030958689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40708520746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003103132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714458982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059382361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714476687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714471989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714488019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714489539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714489705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714489714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714489714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1087.40714489717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1087.40714490</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.083220929312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.427335147412e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.322717228302e+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=93884713.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101518 IEndB=      101518 NGot=   939524096 MDV=   847885364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885364 LenY=   847858027</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=  13530 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523708 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=93789927.</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= 13530 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 3.50D+02 8.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 1.10D+02 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 6.48D-01 1.88D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 9.65D-04 4.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 2.20D-07 3.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 2.04D-11 6.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 4.61D-15 9.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 334 with 69 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 125.35 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">182.660 -3.586 134.744 5.230 1.870 58.652</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">325.308 6.303 276.695 20.119 2.203 97.951</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">PT922.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T14:24:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-100.70988 -18.84751 -18.79917 -18.73903 -14.02493 -10.06954 -10.01778 -10.00152 -9.98020 -9.94973 -9.94010 -9.93860 -9.93796 -9.93245 -9.18886 -7.01474 -7.00088 -7.00044 -1.04351 -0.97737 -0.95245 -0.83378 -0.82534 -0.77893 -0.72827 -0.71814 -0.68133 -0.60911 -0.60318 -0.55050 -0.53955 -0.50029 -0.47517 -0.47219 -0.45358 -0.44416 -0.43249 -0.42420 -0.40721 -0.39621 -0.39156 -0.37301 -0.37212 -0.36625 -0.35421 -0.34542 -0.34068 -0.31679 -0.28784 -0.27539 -0.26589 -0.25277 -0.23401 -0.22974 -0.21428</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="109">-0.09411 -0.08208 -0.05458 -0.02138 0.00009 0.02611 0.06707 0.07792 0.08567 0.09638 0.10971 0.11985 0.13755 0.14096 0.14603 0.15204 0.15819 0.17641 0.18890 0.20201 0.21727 0.21933 0.22754 0.24736 0.25656 0.26389 0.27461 0.27648 0.28420 0.30204 0.31612 0.33658 0.34491 0.34657 0.34954 0.36512 0.36769 0.37548 0.38850 0.39993 0.40461 0.41197 0.42087 0.43463 0.43889 0.47703 0.48409 0.50218 0.50528 0.52011 0.53974 0.55576 0.59026 0.59307 0.61024 0.62655 0.64332 0.66350 0.68409 0.69830 0.70581 0.73900 0.76357 0.77914 0.79393 0.80252 0.81924 0.83864 0.85585 0.87281 0.92353 0.93415 0.94206 0.97009 0.99369 1.00931 1.04533 1.05181 1.06299 1.10584 1.10999 1.14999 1.16218 1.19259 1.25975 1.30006 1.34315 1.42092 1.59799 1.67223 1.70025 5.86899 5.90202 5.90431 8.80485 22.23255 22.33334 22.46937 22.54242 22.55939 22.57778 22.64875 22.66693 22.75587 31.46018 41.47973 41.49217 41.55421 217.70711</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl O O O N C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.040869 -0.356673 -0.275656 -0.187376 -0.643134 0.094622 0.336253 -0.285245 -0.297683 -0.123399 -0.210823 0.157840 0.265747 -0.756118 0.310505 0.275045 0.262887 0.261691 0.255711 0.254092 0.370496 0.332086</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.040869 -0.356673 -0.275656 -0.187376 0.059448 0.094622 0.336253 0.025261 -0.022639 -0.123399 0.052064 0.157840 0.265747 0.015376</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">-2.17159797e+00 -5.75290750e-01 -8.30933725e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82659873e+02 -3.58628351e+00 1.34744392e+02 5.22961648e+00 1.86965056e+00 5.86524272e+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">-4.6589 -0.0003 0.0006 0.0019 4.3996 9.3478 27.7452 53.8772 65.9256</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">27.7097 53.8739 65.9125 82.7615 97.6436 149.9278 160.6726 171.2960 264.1133 290.0837 333.0069 340.9588 367.7653 419.3912 428.7589 508.5395 514.0352 552.3254 575.0573 598.0347 604.0946 657.8360 666.7465 690.9134 725.6002 764.3508 798.0489 819.6827 870.6971 933.5902 952.4264 985.4075 1039.8884 1063.9935 1081.8340 1097.4306 1149.4115 1154.2616 1176.0813 1252.7477 1332.0796 1378.3591 1385.3281 1400.7535 1452.3581 1456.0143 1457.4058 1562.9957 1580.7687 1599.9699 1626.6460 1692.0997 3004.9967 3094.8133 3143.9522 3166.2003 3171.8861 3200.9158 3484.9062 3656.7753</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">8.1235 3.5997 6.5995 1.1693 4.0172 5.0434 10.2081 7.8395 8.0678 5.3044 5.2006 6.8176 6.6655 4.9743 3.2804 4.5406 3.3194 3.2564 3.6867 5.6284 1.4433 1.3899 4.5598 2.6960 5.5499 4.7739 4.6435 1.7028 6.6244 1.3934 1.3631 2.1287 1.6397 3.1840 2.6051 1.8840 3.1136 1.6101 2.8907 1.3316 3.2269 8.4209 1.2513 4.5134 1.0961 1.0472 2.3311 3.4980 2.2138 4.3689 4.1040 10.3454 1.0380 1.0963 1.1009 1.0922 1.0910 1.0958 1.0463 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0037 0.0062 0.0169 0.0047 0.0226 0.0668 0.1553 0.1355 0.3316 0.2630 0.3398 0.4670 0.5312 0.5155 0.3553 0.6919 0.5168 0.5853 0.7183 1.1860 0.3103 0.3544 1.1943 0.7583 1.7216 1.6433 1.7424 0.6741 2.9589 0.7156 0.7285 1.2179 1.0447 2.1237 1.7964 1.3368 2.4236 1.2639 2.3557 1.2312 3.3736 9.4261 1.4149 5.2177 1.3623 1.3081 2.9173 5.0348 3.2593 6.5894 6.3980 17.4521 5.5226 6.1868 6.4115 6.4513 6.4668 6.6153 7.4868 8.6976</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">5.2687 1.3929 5.5305 0.2631 1.6432 0.7244 2.0228 3.6071 1.0986 11.1380 14.8606 0.4557 0.3463 11.6971 9.2143 9.1055 4.0728 2.9695 17.3184 1.0780 174.9315 111.6117 23.4042 6.5940 6.5306 10.3319 91.6850 48.3099 61.3939 10.8683 5.5007 110.1636 9.5698 100.7538 75.5277 39.7362 412.1417 15.3093 4.6377 11.4893 120.7040 0.4725 58.3938 155.3516 22.9860 20.6426 84.6959 79.3853 111.5289 26.5716 221.9461 175.2948 0.8650 5.1122 7.6134 9.3636 1.0173 0.5171 66.7237 89.6448</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.02 -0.03 0.06 0.00 -0.04 -0.22 -0.08 -0.06 0.23 0.14 0.30 0.37 0.00 -0.02 -0.10 -0.01 -0.02 -0.03 0.00 0.00 -0.16 -0.02 -0.02 0.03 0.00 0.01 -0.22 -0.02 -0.02 -0.03 -0.01 0.00 -0.16 -0.04 -0.03 0.05 0.06 0.07 0.08 0.03 -0.11 -0.03 -0.02 -0.04 0.13 0.00 0.02 -0.32 0.00 0.00 -0.21 0.08 -0.08 0.17 0.01 -0.38 -0.09 -0.04 0.01 -0.26 0.03 0.00 -0.24 -0.02 -0.03 -0.05 -0.01 0.00 0.11 0.00 -0.01 -0.03 -0.04 -0.02 0.02 0.06 -0.08 -0.11 0.00 -0.01 -0.12 -0.01 -0.01 -0.04 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.01 0.00 -0.13 0.00 0.00 -0.01 0.01 0.01 -0.09 -0.02 -0.01 -0.04 0.02 0.00 0.03 0.00 0.13 0.31 -0.02 -0.01 0.05 0.02 0.00 -0.17 0.02 0.01 -0.11 0.01 0.09 0.20 -0.13 0.41 0.38 0.11 0.00 0.58 0.01 -0.01 -0.14 -0.01 -0.01 -0.13 0.04 0.05 -0.14 0.02 -0.02 0.04 -0.11 -0.07 0.33 -0.11 -0.02 -0.03 0.07 0.00 -0.38 0.01 -0.03 0.04 0.01 -0.04 0.08 0.01 0.00 0.02 0.02 -0.04 0.16 0.02 0.00 0.02 0.03 -0.02 0.12 -0.02 -0.04 0.02 -0.04 0.02 0.00 0.00 0.12 -0.01 0.00 0.00 -0.01 0.03 -0.06 0.23 0.04 -0.02 0.15 -0.07 0.20 0.05 0.00 0.06 -0.03 0.09 0.18 -0.08 0.12 0.00 -0.50 0.06 -0.01 -0.41 0.01 0.01 -0.02 0.01 -0.02 -0.04 -0.01 -0.01 0.00 -0.02 0.05 0.04 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 -0.01 0.04 0.03 -0.20 -0.52 0.14 0.57 0.08 -0.18 -0.30 0.44 -0.01 -0.02 0.01 -0.02 -0.02 0.03 0.04 0.07 0.00 0.05 -0.07 -0.13 -0.05 -0.06 -0.04 -0.12 0.07 0.02 -0.09 -0.13 0.18 0.00 -0.06 -0.04 0.03 -0.08 -0.05 0.00 -0.02 -0.03 0.06 -0.07 0.02 0.04 -0.01 0.00 0.06 -0.04 0.05 -0.05 -0.08 0.01 -0.03 0.08 -0.02 0.01 0.25 0.02 -0.02 0.00 -0.04 0.07 -0.09 0.04 0.09 -0.03 0.10 -0.10 0.46 0.29 -0.06 -0.01 -0.03 0.25 0.44 -0.20 -0.06 -0.14 0.14 -0.12 -0.14 0.23 0.02 0.05 -0.06 0.01 -0.03 0.03 0.02 0.03 -0.18 -0.07 0.01 0.04 0.02 -0.05 -0.09 -0.02 -0.05 0.26 0.00 -0.03 0.08 -0.03 -0.06 0.36 0.02 0.00 -0.14 0.00 -0.02 0.11 0.03 0.01 -0.17 0.01 -0.02 0.02 -0.03 0.01 0.02 -0.01 0.06 -0.03 -0.04 -0.06 0.47 0.03 0.02 -0.33 0.05 0.04 -0.41 -0.05 0.08 -0.05 0.04 0.06 -0.03 0.01 0.06 -0.03 0.03 -0.09 0.02 0.06 -0.02 -0.34 0.01 0.22 0.15 -0.05 -0.03 0.24 0.21 -0.16 0.05 -0.26 -0.06 0.13 0.14 0.08 -0.03 0.00 -0.08 -0.09 -0.03 -0.08 0.03 -0.01 -0.06 -0.22 0.00 -0.06 -0.11 0.02 -0.03 -0.22 0.03 -0.04 -0.27 0.11 -0.05 -0.01 -0.13 -0.03 0.10 -0.08 0.01 -0.10 -0.02 -0.05 -0.22 0.01 -0.08 -0.06 0.04 -0.03 -0.33 -0.14 0.00 -0.28 0.12 0.09 -0.11 -0.16 -0.02 -0.08 0.06 0.13 0.01 0.21 0.10 0.02 -0.05 0.19 -0.06 -0.07 -0.03 -0.24 0.26 -0.13 0.00 0.12 0.04 -0.07 0.14 0.16 0.04 -0.06 -0.07 0.00 -0.07 -0.04 -0.09 -0.08 -0.10 0.10 -0.07 -0.06 0.05 -0.08 -0.08 0.14 -0.07 -0.09 0.20 0.11 -0.01 0.01 0.00 -0.01 -0.08 -0.08 -0.11 0.13 -0.09 -0.10 0.11 -0.06 -0.06 0.03 -0.09 -0.11 0.27 0.02 -0.14 0.29 -0.28 -0.16 0.13 -0.04 -0.09 0.12 0.06 0.24 -0.01 0.25 0.19 0.05 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                        z3="-0.913595"/>
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                        z3="0.391379"/>
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                        x3="0.068611"
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                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">205.55419999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8ClNO3/c1-5(12)14-8-3-2-6(10)4-7(8)9(11)13/h2-4H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,9,8,13,10,6,7,12,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s6;s6;s7;s1s8;s9s10;s3s5s6;s2s4;s13;s8;s9;s11;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
