<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239679</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.07642"
                        y3="-2.47322"
                        z3="0.92408"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.59883"
                        y3="0.97577"
                        z3="0.40407"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0997"
                        y3="1.14781"
                        z3="-1.25183"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.22567"
                        y3="-0.86153"
                        z3="-1.05824"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.99376"
                        y3="-0.6441"
                        z3="-0.2272"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.51573"
                        y3="-0.21545"
                        z3="-1.4180"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.48046"
                        y3="-0.24022"
                        z3="-0.29084"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.27049"
                        y3="-0.04176"
                        z3="-0.03153"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.10966"
                        y3="-0.00362"
                        z3="-0.85496"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.3064"
                        y3="-1.1858"
                        z3="0.26463"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.32048"
                        y3="-0.81237"
                        z3="0.51814"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52906"
                        y3="1.30759"
                        z3="-0.34438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.9862"
                        y3="-0.5492"
                        z3="1.36532"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.58194"
                        y3="-0.26276"
                        z3="0.75172"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.79022"
                        y3="1.85232"
                        z3="-0.11051"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.53577"
                        y3="0.74463"
                        z3="1.41391"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.81912"
                        y3="1.07597"
                        z3="0.4361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.33063"
                        y3="0.84206"
                        z3="-1.7566"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.93093"
                        y3="-0.76393"
                        z3="-2.30013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.32415"
                        y3="-1.70402"
                        z3="-0.4923"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.91681"
                        y3="-1.63917"
                        z3="0.00184"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.44792"
                        y3="-2.20305"
                        z3="-0.0438"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.73581"
                        y3="1.93255"
                        z3="-0.77573"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.70486"
                        y3="-1.02335"
                        z3="2.00562"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.37397"
                        y3="-0.88055"
                        z3="1.17792"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.97403"
                        y3="2.89886"
                        z3="-0.35852"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.71999"
                        y3="1.60395"
                        z3="2.01972"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.79966"
                        y3="1.5125"
                        z3="0.6143"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C12H11ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.59359999999987</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/C12H11ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7,14-15H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,13,10,14,12,16,6,7,11,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s1s8;s8;s10;s11;s12;s2s13;s14s15;s6;s6;s4;s5;s10;s12;s13;s14;s15;s16;s17;/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-28641.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=000239679.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">000239679</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 7 16 9 6 9 20 8 9 21 7 18 19 10 11 12 13 22 14 15 23 16 24 17 25 17 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7271 1.4055 1.3968 1.218 1.487 1.4223 1.0197 1.4252 1.4219 1.024 1.4838 1.1257 1.1187 1.3729 1.4137 1.4091 1.4418 1.0724 1.3957 1.3935 1.0981 1.3709 1.073 1.3957 1.0912 1.4 1.0911 1.0674 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 6 6 9 8 8 9 4 4 4 7 7 18 2 2 6 5 5 11 3 3 4 7 7 13 1 1 8 8 8 15 10 10 16 11 11 17 12 12 17 2 2 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">16 9 20 20 9 21 21 7 18 19 18 19 19 6 10 10 11 12 12 4 5 5 13 22 22 8 14 14 15 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">105.71 116.9528 114.1723 119.6586 124.4315 116.5714 118.5652 111.902 109.7724 107.4428 110.5529 110.4578 106.5253 114.5744 110.1916 135.2327 119.2334 122.5909 118.1672 122.0122 124.2878 113.598 106.7634 128.0523 125.1813 120.7069 117.8451 121.448 120.2078 119.9766 119.8154 106.789 125.1864 128.0244 119.5679 119.8989 120.5331 120.921 119.2904 119.7886 110.5458 113.1326 136.3216 119.6879 120.062 120.2501</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">16 16 7 7 9 9 9 20 20 20 6 6 20 20 9 9 21 21 8 8 21 21 4 4 18 18 19 19 2 2 6 6 5 5 12 12 5 5 11 11 7 7 22 22 1 1 8 8 8 8 23 23 10 10 24 24 11 11 25 25 12 12 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 16 16 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 10 13 27 7 18 19 7 18 19 3 5 3 5 11 12 11 12 3 4 3 4 2 10 2 10 2 10 13 22 13 22 1 14 1 14 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 2 27 2 27 15 28 15 28 14 28 14 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">179.7436 0.0899 -0.1324 179.8207 107.0567 -16.0781 -131.5315 -39.7376 -162.8724 81.6742 17.0072 -166.5164 161.9109 -21.6128 175.4088 -5.6744 3.0829 -178.0002 2.7576 -173.626 174.9418 -1.4418 -101.9153 77.6232 20.7768 -159.6848 138.4282 -42.0333 -0.0172 -179.4042 -179.57 1.043 -1.1108 178.8381 179.9244 -0.1267 -178.8474 1.2726 0.0804 -179.7995 -0.0641 -179.9363 179.3454 -0.5268 -179.9554 0.0066 0.0943 -179.9437 -0.0036 -179.9915 179.8766 -0.1113 0.1232 -179.8144 179.9906 0.053 -0.0139 179.9639 -179.9757 0.0021 -0.031 179.9913 179.9569 -0.0209</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7060 LenP2D= 22912.</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= 200 RedAO= T EigKep= 6.37D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 14 out of a maximum of 149</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="78">0.00121 0.00156 0.00623 0.01202 0.01344 0.01366 0.01401 0.01580 0.01767 0.01872 0.01963 0.02034 0.02071 0.02075 0.02106 0.02114 0.02131 0.02145 0.02146 0.02315 0.04404 0.04622 0.05024 0.05772 0.06589 0.10142 0.13105 0.14044 0.15915 0.15976 0.16000 0.16000 0.16003 0.16015 0.16074 0.16304 0.19258 0.21559 0.22009 0.22142 0.22533 0.22758 0.23370 0.24638 0.25012 0.25091 0.25639 0.27752 0.29649 0.31470 0.31758 0.33792 0.34299 0.34677 0.34692 0.35070 0.35339 0.36901 0.37014 0.37535 0.37900 0.38889 0.41336 0.41517 0.42024 0.42295 0.42994 0.43693 0.44125 0.44633 0.45662 0.45959 0.46183 0.47623 0.48655 0.53367 0.57981 0.88384</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.95437816D-08.</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">0.00032336 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.48701 2.67239 2.65760 2.39602 2.78367 2.63654 1.92948 2.66718 2.66011 1.93646 2.83141 2.08963 2.09228 2.62147 2.68933 2.69132 2.73986 2.05731 2.65001 2.66376 2.06284 2.61471 2.05612 2.67237 2.06692 2.67120 2.06971 2.05276 2.06807 1.86288 2.10704 2.05737 2.11654 2.22403 1.99515 2.06399 1.97510 1.84419 1.93493 1.94902 1.88378 1.87485 2.04874 1.90465 2.32960 2.07479 2.16464 2.04375 2.13854 2.17269 1.97195 1.87492 2.19628 2.21198 2.07049 2.06473 2.14796 2.09966 2.05935 2.12417 1.86265 2.21608 2.20445 2.07532 2.09328 2.11459 2.11723 2.07386 2.09210 1.91966 2.01780 2.34572 2.08245 2.08994 2.11080 -3.12444 -0.00153 0.00333 -3.13835 2.25389 0.11607 -1.90992 -0.81679 -2.95462 1.30258 0.06441 -3.08045 3.13267 -0.01219 3.12913 -0.01416 -0.01888 3.12102 0.02330 -3.11495 -3.11166 0.03328 -1.14163 2.02428 0.93671 -2.18057 2.99362 -0.12365 -0.00073 -3.13875 3.11801 -0.02001 0.00040 3.14114 -3.13961 0.00113 3.14129 -0.00296 -0.00197 3.13696 0.00274 -3.13872 3.14072 -0.00075 3.14107 -0.00082 0.00032 -3.14156 0.00142 3.14114 -3.13741 0.00230 -0.00376 3.13795 3.13771 -0.00377 -0.00095 -3.14151 3.14094 0.00038 0.00009 3.14064 -3.13961 0.00094</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">-0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 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="139">-0.00023 0.00004 0.00002 -0.00008 0.00002 0.00003 0.00001 -0.00001 0.00008 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00003 0.00003 0.00004 0.00006 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00002 0.00004 -0.00006 -0.00004 0.00002 0.00000 0.00003 0.00005 -0.00006 -0.00008 -0.00002 0.00009 -0.00008 -0.00002 0.00009 0.00005 0.00005 -0.00010 0.00000 0.00004 -0.00004 0.00006 0.00008 -0.00014 -0.00001 0.00006 -0.00005 0.00002 -0.00009 0.00007 0.00009 -0.00008 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00012 -0.00015 0.00033 0.00010 0.00039 0.00036 0.00042 0.00005 0.00002 0.00009 -0.00001 -0.00013 0.00034 0.00021 -0.00008 -0.00012 -0.00013 -0.00016 -0.00010 0.00003 -0.00005 0.00008 0.00027 0.00031 0.00029 0.00033 0.00026 0.00030 -0.00007 0.00008 -0.00011 0.00004 -0.00002 -0.00004 0.00001 0.00000 0.00004 0.00009 0.00001 0.00006 0.00027 0.00007 0.00011 -0.00009 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00007 -0.00006 -0.00037 -0.00009 -0.00017 0.00011 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">0.00000 0.00003 0.00000 0.00003 -0.00005 -0.00006 -0.00003 0.00000 0.00002 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00006 -0.00004 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00003 -0.00008 -0.00003 0.00009 -0.00002 0.00000 0.00003 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00010 0.00005 0.00000 -0.00002 -0.00027 -0.00017 -0.00028 -0.00057 -0.00046 -0.00058 -0.00019 -0.00026 0.00012 0.00005 -0.00008 -0.00007 -0.00004 -0.00003 -0.00024 -0.00017 -0.00029 -0.00021 0.00037 0.00017 0.00030 0.00010 0.00035 0.00015 -0.00008 0.00002 0.00011 0.00021 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00006 0.00002 0.00007 0.00008 -0.00002 -0.00002 -0.00012 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 -0.00008 -0.00005 -0.00002 0.00005 0.00007 0.00006 0.00002 0.00005 0.00001 -0.00006 -0.00002 -0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00023 0.00007 0.00002 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00010 -0.00002 0.00006 -0.00003 0.00000 0.00000 0.00008 -0.00003 0.00000 0.00003 0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00006 0.00006 -0.00011 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00003 -0.00010 -0.00002 0.00012 -0.00003 -0.00005 0.00007 0.00004 0.00002 -0.00007 0.00002 0.00003 -0.00005 0.00005 0.00010 -0.00015 0.00001 0.00003 -0.00004 0.00001 -0.00010 0.00009 0.00011 -0.00011 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00022 -0.00009 0.00032 0.00008 0.00012 0.00019 0.00014 -0.00051 -0.00044 -0.00049 -0.00020 -0.00040 0.00045 0.00026 -0.00016 -0.00018 -0.00016 -0.00019 -0.00034 -0.00014 -0.00033 -0.00014 0.00064 0.00048 0.00059 0.00043 0.00061 0.00045 -0.00016 0.00010 0.00000 0.00025 -0.00003 -0.00005 -0.00001 -0.00003 0.00005 0.00015 0.00003 0.00013 0.00035 0.00005 0.00009 -0.00020 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00010 -0.00014 -0.00041 -0.00011 -0.00012 0.00018 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00002 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.48679 2.67246 2.65762 2.39597 2.78364 2.63651 1.92947 2.66717 2.66021 1.93645 2.83147 2.08960 2.09228 2.62147 2.68941 2.69129 2.73986 2.05733 2.65005 2.66379 2.06282 2.61471 2.05615 2.67234 2.06694 2.67123 2.06972 2.05278 2.06807 1.86288 2.10704 2.05740 2.11655 2.22408 1.99521 2.06388 1.97507 1.84419 1.93496 1.94897 1.88380 1.87488 2.04864 1.90463 2.32972 2.07476 2.16459 2.04383 2.13858 2.17272 1.97189 1.87494 2.19631 2.21193 2.07054 2.06483 2.14781 2.09967 2.05938 2.12413 1.86266 2.21598 2.20455 2.07543 2.09317 2.11458 2.11720 2.07386 2.09212 1.91966 2.01781 2.34571 2.08243 2.08994 2.11081 -3.12466 -0.00162 0.00365 -3.13827 2.25401 0.11626 -1.90978 -0.81731 -2.95506 1.30209 0.06421 -3.08085 3.13312 -0.01194 3.12897 -0.01435 -0.01904 3.12083 0.02296 -3.11509 -3.11199 0.03314 -1.14099 2.02475 0.93730 -2.18014 2.99423 -0.12321 -0.00089 -3.13865 3.11800 -0.01976 0.00037 3.14109 -3.13961 0.00110 3.14134 -0.00281 -0.00195 3.13709 0.00309 -3.13867 3.14081 -0.00095 3.14104 -0.00085 0.00032 -3.14157 0.00142 3.14109 -3.13751 0.00216 -0.00417 3.13784 3.13759 -0.00359 -0.00091 -3.14149 3.14098 0.00040 0.00005 3.14063 -3.13960 0.00097</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">0.000039 0.000010 0.001319 0.000323</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">-4.564004e-08</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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 7 16 9 6 9 20 8 9 21 7 18 19 10 11 12 13 22 14 15 23 16 24 17 25 17 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8452 1.4142 1.4063 1.2679 1.4731 1.3952 1.021 1.4114 1.4077 1.0247 1.4983 1.1058 1.1072 1.3872 1.4231 1.4242 1.4499 1.0887 1.4023 1.4096 1.0916 1.3836 1.0881 1.4142 1.0938 1.4135 1.0952 1.0863 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 6 6 9 8 8 9 4 4 4 7 7 18 2 2 6 5 5 11 3 3 4 7 7 13 1 1 8 8 8 15 10 10 16 11 11 17 12 12 17 2 2 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">16 9 20 20 9 21 21 7 18 19 18 19 19 6 10 10 11 12 12 4 5 5 13 22 22 8 14 14 15 23 23 16 24 24 17 25 25 17 26 26 13 27 27 15 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">106.7354 120.7244 117.8786 121.2689 127.4273 114.3136 118.2581 113.1651 105.6643 110.8634 111.6705 107.9326 107.4209 117.3839 109.1285 133.476 118.8768 124.0246 117.0985 122.5291 124.486 112.9846 107.4252 125.8373 126.7372 118.6304 118.3006 123.069 120.3018 117.9921 121.7059 106.722 126.9722 126.3059 118.907 119.9361 121.1569 121.3082 118.8233 119.8685 109.9885 115.6114 134.4001 119.3154 119.7447 120.9398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">16 16 7 7 9 9 9 20 20 20 6 6 20 20 9 9 21 21 8 8 21 21 4 4 18 18 19 19 2 2 6 6 5 5 12 12 5 5 11 11 7 7 22 22 1 1 8 8 8 8 23 23 10 10 24 24 11 11 25 25 12 12 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 16 16 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">6 10 13 27 7 18 19 7 18 19 3 5 3 5 11 12 11 12 3 4 3 4 2 10 2 10 2 10 13 22 13 22 1 14 1 14 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 2 27 2 27 15 28 15 28 14 28 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-179.0174 -0.0875 0.1909 -179.8144 129.1384 6.6501 -109.4302 -46.7988 -169.2871 74.6326 3.6906 -176.4968 179.4888 -0.6987 179.2859 -0.8115 -1.0816 178.821 1.3348 -178.4735 -178.285 1.9067 -65.4108 115.9825 53.6694 -124.9374 171.522 -7.0848 -0.0418 -179.8369 178.6487 -1.1464 0.023 179.9741 -179.8863 0.0648 179.9828 -0.1696 -0.113 179.7346 0.1572 -179.8355 179.9499 -0.0427 179.9698 -0.0468 0.0186 -179.998 0.0812 179.9738 -179.7606 0.132 -0.2153 179.7914 179.7774 -0.2159 -0.0542 -179.9953 179.9625 0.0215 0.0052 179.9455 -179.8863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.076423"
                                 y3="-2.473217"
                                 z3="0.924078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.598827"
                                 y3="0.975768"
                                 z3="0.404073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.099696"
                                 y3="1.14781"
                                 z3="-1.251833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.225673"
                                 y3="-0.861532"
                                 z3="-1.05824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.993757"
                                 y3="-0.644101"
                                 z3="-0.227203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.515731"
                                 y3="-0.215447"
                                 z3="-1.4180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.480461"
                                 y3="-0.240217"
                                 z3="-0.290843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.270492"
                                 y3="-0.041755"
                                 z3="-0.031531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.109657"
                                 y3="-0.003624"
                                 z3="-0.854958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.306395"
                                 y3="-1.185796"
                                 z3="0.26463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.320481"
                                 y3="-0.812368"
                                 z3="0.518144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.529062"
                                 y3="1.307591"
                                 z3="-0.344384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.986201"
                                 y3="-0.5492"
                                 z3="1.365322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.581942"
                                 y3="-0.26276"
                                 z3="0.75172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.79022"
                                 y3="1.85232"
                                 z3="-0.110506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.535771"
                                 y3="0.744626"
                                 z3="1.413914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.81912"
                                 y3="1.075969"
                                 z3="0.436096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.330626"
                                 y3="0.842064"
                                 z3="-1.756602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.930926"
                                 y3="-0.763932"
                                 z3="-2.300134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.32415"
                                 y3="-1.704023"
                                 z3="-0.492304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.916813"
                                 y3="-1.639172"
                                 z3="0.001844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.447923"
                                 y3="-2.203055"
                                 z3="-0.043802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.735812"
                                 y3="1.932546"
                                 z3="-0.775726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.704862"
                                 y3="-1.023353"
                                 z3="2.00562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.373969"
                                 y3="-0.880548"
                                 z3="1.177919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.974031"
                                 y3="2.898859"
                                 z3="-0.358515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.719986"
                                 y3="1.603947"
                                 z3="2.019721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.799662"
                                 y3="1.512498"
                                 z3="0.6143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H11ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.59359999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7,14-15H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,13,10,14,12,16,6,7,11,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s1s8;s8;s10;s11;s12;s2s13;s14s15;s6;s6;s4;s5;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="200">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">0.74381 1.22406 0.97434 1.00977 1.08472 0.93023 1.80262 1.78493 1.80159 0.22700 0.22819 0.22758 0.92496 0.70300 0.90716 0.94183 0.56721 0.94291 1.13242 0.85923 0.96288 0.88650 1.16306 1.16441 1.09131 0.36020 0.32174 0.27310 1.13241 0.85929 0.96804 0.83677 1.27691 1.06010 1.08989 0.43064 0.22152 0.37659 1.15924 0.83108 0.82784 0.73532 0.94207 0.98851 1.15298 0.15500 0.18841 0.42178 1.15909 0.83120 0.81587 0.75243 0.97004 1.00043 1.15513 0.18797 0.19212 0.44002 1.17425 0.81425 0.72442 0.71647 0.79441 0.96028 0.90548 0.05607 0.23687 0.13110 1.17442 0.81405 0.77144 0.30665 0.90958 0.76795 0.86263 0.06069 -0.02080 -0.01626 1.17436 0.81403 0.76506 0.26165 0.81974 0.92529 0.83881 -0.11567 -0.19626 0.12148 1.17445 0.81437 0.79330 0.12532 0.85175 0.85865 0.79696 0.09100 0.05170 0.14580 1.17430 0.81421 0.74848 0.51663 0.84795 0.94125 0.86701 0.16153 0.22956 0.12334 1.17429 0.81391 0.73973 0.69199 0.95451 0.77900 0.88407 0.16448 -0.02760 0.23796 1.17432 0.81407 0.75246 0.54034 0.94709 0.89359 0.79950 0.07673 0.08085 0.22408 1.17434 0.81425 0.75558 0.46560 0.87301 0.89350 0.87687 0.22250 0.02748 0.16098 1.17436 0.81408 0.75421 0.49711 0.90211 0.92468 0.80342 0.06010 0.06752 0.21833 1.17438 0.81410 0.75472 0.52643 0.90739 0.93311 0.78176 -0.01209 0.15333 0.20783 1.17443 0.81413 0.77519 0.44747 0.78894 0.96957 0.80233 0.14577 0.12824 0.13724 1.17436 0.81417 0.75405 0.51109 0.92960 0.90310 0.79611 0.14421 0.00823 0.20815 0.49065 0.22589 0.50653 0.25070 0.49929 0.21399 0.49057 0.21328 0.51827 0.21040 0.50043 0.18607 0.51677 0.22093 0.51414 0.23520 0.51755 0.24995 0.51889 0.21325 0.51848 0.24663</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7692 -2.4892 1.2264</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2910</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.7811 -100.1428 -107.2015</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0921 1.8545 2.2826</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2607 -1.1010 -8.1597 -9.0921 1.8545 2.2826</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.1941 54.6743 -24.0385 32.0510 23.3386 33.4501 49.6286 20.3887 -6.6707 8.3850</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6599.7275 -1023.8755 -595.1694 -172.6251 119.3721 -87.6314 94.0055 61.7313 102.4132 -1263.4367 -1222.8773 -282.2690 40.5479 42.8622 20.5320</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.917715"
                                 y3="-2.239508"
                                 z3="1.471044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.540316"
                                 y3="0.530685"
                                 z3="0.940292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.034827"
                                 y3="1.22886"
                                 z3="-1.355393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.188258"
                                 y3="-0.668791"
                                 z3="-0.630686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.071767"
                                 y3="-0.434845"
                                 z3="-0.083451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.474364"
                                 y3="-0.209933"
                                 z3="-1.183195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.603205"
                                 y3="-0.300442"
                                 z3="-0.202135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.380173"
                                 y3="0.090799"
                                 z3="-0.021445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.044893"
                                 y3="0.124175"
                                 z3="-0.733144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.77741"
                                 y3="-1.038099"
                                 z3="-0.163547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.381681"
                                 y3="-0.63923"
                                 z3="0.678087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7733"
                                 y3="1.322467"
                                 z3="-0.61873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.486402"
                                 y3="-0.662852"
                                 z3="1.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.708038"
                                 y3="-0.199218"
                                 z3="0.795038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.10416"
                                 y3="1.773664"
                                 z3="-0.508214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.707151"
                                 y3="0.283723"
                                 z3="1.685474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.077489"
                                 y3="1.025793"
                                 z3="0.192798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.302922"
                                 y3="0.831354"
                                 z3="-1.513484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.752155"
                                 y3="-0.800005"
                                 z3="-2.077906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.176651"
                                 y3="-1.551771"
                                 z3="-0.118112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.94952"
                                 y3="-1.322158"
                                 z3="0.414352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.100562"
                                 y3="-1.761459"
                                 z3="-0.910238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.015558"
                                 y3="1.896593"
                                 z3="-1.155209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.44534"
                                 y3="-1.046761"
                                 z3="1.386123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.436524"
                                 y3="-0.801783"
                                 z3="1.345079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.37994"
                                 y3="2.724559"
                                 z3="-0.976516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.805378"
                                 y3="0.85184"
                                 z3="2.606117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.108868"
                                 y3="1.382241"
                                 z3="0.275602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H11ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.59359999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7,14-15H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,13,10,14,12,16,6,7,11,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s1s8;s8;s10;s11;s12;s2s13;s14s15;s6;s6;s4;s5;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.047115 0.000000 5.360581 4.248066 0.000000 4.872723 3.072278 2.335954 0.000000 3.013434 4.821992 2.368607 2.337073 0.000000 6.343396 2.488768 2.837449 1.473053 3.719551 0.000000 7.005847 1.414166 4.049948 2.480182 4.678409 1.498316 0.000000 2.819008 6.014203 2.984431 3.698899 1.411409 5.000663 5.998877 0.000000 4.384346 3.896617 1.267921 1.395197 1.407670 2.493291 3.622685 2.527564 0.000000 7.958029 2.282530 5.389962 3.638217 5.880748 2.651332 1.387222 7.247455 4.906326 0.000000 1.845247 7.025062 4.392873 4.753746 2.440782 6.159702 7.048276 1.423132 3.783619 8.212077 0.000000 4.132273 6.551276 2.904654 4.433869 2.503974 5.495894 6.592966 1.424186 3.064508 7.924184 2.429015 0.000000 8.561379 2.285296 6.249502 4.612951 6.658315 3.773433 2.287165 7.974120 5.778268 1.449873 8.875668 8.656183 0.000000 2.797325 8.281860 5.399864 6.084365 3.748297 7.449860 8.371460 2.483889 5.003027 9.570597 1.402323 2.838569 10.208018 0.000000 4.629327 7.879162 4.259782 5.830118 3.775361 6.904146 7.987432 2.457867 4.470577 9.322398 2.784123 1.409603 10.016261 2.440368 0.000000 8.034379 1.406339 5.654269 4.319084 6.086158 3.668554 2.263407 7.292527 5.254695 2.273989 8.203406 7.895916 1.383643 9.469524 9.201706 0.000000 4.118341 8.664320 5.345457 6.542884 4.272656 7.775015 8.790297 2.862801 5.282905 10.075002 2.425608 2.460870 10.731831 1.414157 1.413541 9.925620 0.000000 6.752233 2.764519 2.308085 2.066941 3.877729 1.105786 2.165949 4.970512 2.491531 3.382348 6.267401 5.177819 4.348442 7.452846 6.553565 4.039004 7.577577 0.000000 6.842122 3.391379 3.467302 2.134815 4.328229 1.107186 2.119520 5.600300 3.160974 2.796984 6.726462 6.096288 4.152405 8.016809 7.489777 4.377157 8.354218 1.783736 0.000000 4.445473 3.323215 3.250620 1.021039 2.510798 2.149183 2.731492 3.918977 2.113749 3.637498 4.716467 4.910599 4.551384 6.106784 6.252813 4.368797 6.771616 2.982421 2.624529 0.000000 2.414937 4.885516 3.257089 2.467607 1.024733 3.938550 4.706512 2.057459 2.097018 5.763019 2.539952 3.374534 6.500191 3.941114 4.515197 6.016022 4.754166 4.351154 4.492926 2.203825 0.000000 8.378055 3.333580 5.899308 4.071633 6.367191 3.062459 2.208633 7.757720 5.398774 1.088680 8.702334 8.461281 2.275003 10.077559 9.868416 3.327951 10.610287 3.861784 2.793360 4.008554 6.208946 0.000000 4.981810 6.092993 2.165646 4.137724 2.734047 4.959600 6.107848 2.163160 2.750466 7.465938 3.414333 1.091606 8.226029 3.930056 2.189971 7.474332 3.456999 4.462327 5.554646 4.812171 3.736351 8.005031 0.000000 9.439103 3.335606 7.334101 5.643341 7.683813 4.803158 3.340253 9.009161 6.843107 2.276740 9.860920 9.727076 1.088054 11.201141 11.083108 2.209322 11.768394 5.393948 5.069518 5.502440 7.463520 2.755449 9.311740 0.000000 2.902985 9.084216 6.430532 6.914411 4.607217 8.326140 9.184874 3.464877 5.934842 10.327452 2.166491 3.932142 10.927952 1.093765 3.441339 10.207269 2.190135 8.410562 8.875319 6.814507 4.611969 10.818393 5.023513 11.884461 0.000000 5.724562 8.439057 4.676626 6.529873 4.660837 7.458917 8.572099 3.442080 5.138129 9.933558 3.879343 2.162212 10.625560 3.434315 1.095245 9.778501 2.177079 6.966577 8.031337 7.063962 5.484361 10.488501 2.511525 11.704341 4.352156 0.000000 8.395891 2.116245 6.212395 5.086528 6.590156 4.573824 3.264851 7.688654 5.860237 3.353161 8.542161 8.249696 2.279840 9.741140 9.483074 1.086273 10.174744 4.820147 5.374420 5.134825 6.530616 4.391038 7.859023 2.789722 10.450896 10.035556 0.000000 4.972887 9.709465 6.358354 7.633881 5.366853 8.850705 9.868334 3.957174 6.361531 11.160733 3.418463 3.453899 11.799298 2.175581 2.187792 10.962698 1.094374 8.617571 9.424379 7.863983 5.826826 11.702153 4.366574 12.835165 2.523051 2.521668 11.172886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9109162 0.1657181 0.1505652</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= 190 190 190 191 191 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 6971 LenP2D= 22544.</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= 200 RedAO= T EigKep= 7.06D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28.</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">-1182.52176082632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.41328280343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108478022891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.75569884640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342416042969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.78222174995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026522903551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.85434947303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072127723084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86011992043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005770447398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86082071225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000700791818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86087142157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050709323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86088874079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017319222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86091673302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027992222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86091645518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000277836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86091697843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000523252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86091711657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86091714993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86091715089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86091715101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.86091715100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1182.86091715</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.178802753814e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.189455191423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.622743932181e+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=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   939524096 MDV=   737368041</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368041 LenY=   737327600</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=  20100 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">6.96075474e-01 -9.79337390e-01 4.82491308e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009988345 -0.047173345 0.010610604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394480 -0.002814964 0.000907885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002189182 0.060409341 -0.020319001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007107545 0.015706469 0.005009964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002216130 0.004736510 -0.004697671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917587 -0.004601338 -0.022378012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007276167 0.008545940 -0.011608522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015956240 -0.007831501 -0.000634599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000410359 -0.066687011 0.016623614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004456377 0.002218821 0.005733852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006032283 0.032439921 -0.007418302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009211212 0.012730497 -0.006395298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000209210 -0.005132978 -0.000882760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005987083 -0.003551273 0.002686513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004615219 0.007965502 -0.001168872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002111488 0.007135922 0.001428618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009584744 0.006887677 0.001012367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002412076 -0.013960931 0.006918423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850587 0.003770011 0.006275342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002380757 -0.004213054 0.000984875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000997335 0.000956401 0.000491523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000166641 -0.010377123 -0.005613438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003014218 -0.005644065 0.002681150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007623328 -0.002238830 0.007844079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987721 -0.001960098 0.000852831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000056449 0.002647931 -0.000758706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005768419 0.008849911 0.010721143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004437946 0.001185657 0.001092400</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066687011</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013570777</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">-1182.87816182037</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818695961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025139240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818687181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818704546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818707554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818708160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818708184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818708190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818708191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1182.87818708</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.178141114316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.151104714092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.603941920442e+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=206216256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141006 IEndB=      141006 NGot=   939524096 MDV=   737368041</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368041 LenY=   737327600</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=  20100 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="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-100.716735 -18.832537 -18.736842 -14.046325 -14.033705 -10.037573 -9.970873 -9.969941 -9.966607 -9.959334 -9.953842 -9.921690 -9.917169 -9.916607 -9.911837 -9.911340 -9.906340 -9.195686 -7.020992 -7.008117 -7.007492 -1.020697 -0.967877 -0.877547 -0.851823 -0.802710 -0.763379 -0.738048 -0.716221 -0.685010 -0.671414 -0.636222 -0.587344 -0.558754 -0.550497 -0.543595 -0.521543 -0.505458 -0.494092 -0.478133 -0.448781 -0.430596 -0.415246 -0.410495 -0.404147 -0.397470 -0.385590 -0.384215 -0.382467 -0.373206 -0.361075 -0.351093 -0.346542 -0.334880 -0.322683 -0.317960 -0.295832 -0.286014 -0.279605 -0.256248 -0.229441 -0.226511 -0.223386 -0.208448 -0.196413 -0.047360 -0.044463 -0.042614 -0.030767 0.008644 0.016152 0.037391 0.068909 0.091390 0.099624 0.104022 0.110011 0.113402 0.122247 0.128801 0.131173 0.134113 0.139946 0.143956 0.153785 0.170155 0.175943 0.186478 0.197209 0.211020 0.221762 0.226854 0.248105 0.257220 0.261972 0.273061 0.280234 0.281710 0.284693 0.296202 0.303543 0.305425 0.316809 0.330016 0.332829 0.338598 0.342006 0.347946 0.352353 0.357753 0.363778 0.367953 0.370497 0.383692 0.390084 0.391509 0.393647 0.409383 0.415023 0.420515 0.423451 0.430965 0.437301 0.452912 0.455834 0.485178 0.495164 0.501071 0.528484 0.542859 0.561964 0.575244 0.596184 0.599060 0.605078 0.617667 0.622839 0.633472 0.649742 0.679958 0.700352 0.720569 0.723052 0.724503 0.751845 0.764023 0.783044 0.808209 0.815834 0.831306 0.856889 0.859570 0.876180 0.892731 0.908161 0.924033 0.933455 0.963465 0.987560 1.005297 1.012925 1.041499 1.066055 1.104401 1.118391 1.128367 1.135759 1.145469 1.193862 1.222282 1.232171 1.266018 1.343595 1.357445 1.412368 1.437713 1.489925 1.703829 1.707396 5.864735 5.900875 5.919371 8.829591 22.260813 22.359248 22.394515 22.427095 22.532377 22.564890 22.570548 22.628040 22.638867 22.663798 22.706747 22.766423 31.461547 31.508892 41.493509 41.547982 217.733365</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">137.016889 29.115941 29.117695 22.044769 22.046057 15.960103 15.956778 15.955420 15.956127 15.956607 15.957673 15.955063 15.955532 15.955739 15.956017 15.955919 15.954461 21.398235 20.479903 20.496493 20.497988 2.485146 2.324092 2.156362 1.973967 2.198927 2.120389 1.810131 1.684969 1.741355 1.967350 1.733514 1.636222 1.574995 1.616877 1.621175 1.525658 1.615391 1.443045 1.286315 1.378339 1.568960 1.468852 1.355526 1.478284 1.513070 1.521107 1.575740 1.305514 1.387455 1.996063 1.525374 1.482132 1.552375 2.206938 1.546186 1.903612 2.344479 1.432473 1.585411 1.743585 1.596768 2.141101 1.645789 1.610136 1.761933 1.489912 1.772100 2.669241 1.948347 1.778049 1.347352 1.870880 1.554694 1.841741 1.559435 1.497820 1.583377 1.239871 1.633331 1.788435 1.196421 1.306148 1.458470 1.475237 1.320909 1.280315 1.819896 1.763232 1.114741 1.346815 1.124338 1.320497 1.291313 1.475417 1.665370 1.428139 1.593255 1.445565 1.859465 1.598889 1.474619 1.710157 2.101507 1.387050 1.657284 1.895463 1.608896 1.606116 1.776669 1.635732 1.718442 1.983558 1.942889 1.560022 1.710833 2.043093 1.995107 1.953506 1.748480 2.263865 2.136929 1.710007 1.958734 2.040704 2.715094 1.905448 2.964225 2.772257 2.072401 2.004191 2.360047 2.092113 2.562596 2.967004 2.571024 2.107805 2.789982 2.714232 3.152258 2.964335 2.629180 2.406301 2.632046 2.676077 2.708185 2.662013 2.871066 2.875701 2.728991 2.902775 2.698763 2.696240 2.811435 2.813269 2.947655 2.983447 2.799811 2.941190 2.925330 2.871239 2.969516 2.750116 2.818671 2.705361 2.704559 2.832774 2.751179 3.329153 2.771730 2.943167 3.126607 2.844435 2.928712 3.377100 3.298367 3.738005 5.254113 5.076215 16.517980 16.580781 16.515772 34.871946 57.408891 57.402893 57.395333 57.402013 57.407755 57.405572 57.406427 57.387433 57.392911 57.397340 57.385801 57.381982 80.072445 80.073476 105.845437 105.846435 561.961422</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.178141114316D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2496.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 12:48:15 2018</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.025894 -0.214828 -0.252161 -0.402227 -0.504316 -0.513607 0.369641 0.591502 0.296707 -0.424256 -0.412336 -0.303027 -0.264096 -0.215904 -0.240971 -0.183304 -0.243071 0.283467 0.242773 0.286719 0.296151 0.271328 0.313504 0.262300 0.250667 0.232498 0.267858 0.234884</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="60">-10.03757 -9.97087 -9.96994 -9.96661 -9.95933 -9.95384 -9.92169 -9.91717 -9.91661 -9.91184 -9.91134 -9.90634 -9.19569 -7.02099 -7.00812 -7.00749 -1.02070 -0.96788 -0.87755 -0.85182 -0.80271 -0.76338 -0.73805 -0.71622 -0.68501 -0.67141 -0.63622 -0.58734 -0.55875 -0.55050 -0.54359 -0.52154 -0.50546 -0.49409 -0.47813 -0.44878 -0.43060 -0.41525 -0.41050 -0.40415 -0.39747 -0.38559 -0.38422 -0.38247 -0.37321 -0.36108 -0.35109 -0.34654 -0.33488 -0.32268 -0.31796 -0.29583 -0.28601 -0.27961 -0.25625 -0.22944 -0.22651 -0.22339 -0.20845 -0.19641</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.04736 -0.04446 -0.04261 -0.03077 0.00864 0.01615 0.03739 0.06891 0.09139 0.09962 0.10402 0.11001 0.11340 0.12225 0.12880 0.13117 0.13411 0.13995 0.14396 0.15379 0.17016 0.17594 0.18648 0.19721 0.21102 0.22176 0.22685 0.24810 0.25722 0.26197 0.27306 0.28023 0.28171 0.28469 0.29620 0.30354 0.30543 0.31681 0.33002 0.33283 0.33860 0.34201 0.34795 0.35235 0.35775 0.36378 0.36795 0.37050 0.38369 0.39008 0.39151 0.39365 0.40938 0.41502 0.42052 0.42345 0.43097 0.43730 0.45291 0.45583 0.48518 0.49516 0.50107 0.52848 0.54286 0.56196 0.57524 0.59618 0.59906 0.60508 0.61767 0.62284 0.63347 0.64974 0.67996 0.70035 0.72057 0.72305 0.72450 0.75185 0.76402 0.78304 0.80821 0.81583 0.83131 0.85689 0.85957 0.87618 0.89273 0.90816 0.92403 0.93345 0.96346 0.98756 1.00530 1.01293 1.04150 1.06606 1.10440 1.11839 1.12837 1.13576 1.14547 1.19386 1.22228 1.23217 1.26602 1.34360 1.35744 1.41237 1.43771 1.48992 1.70383 1.70740 5.86474 5.90087 5.91937 8.82959 22.26081 22.35925 22.39452 22.42710 22.53238 22.56489 22.57055 22.62804 22.63887 22.66380 22.70675 22.76642 31.46155 31.50889 41.49351 41.54798 217.73336</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-100.71673 -18.83254 -18.73684 -14.04632 -14.03371 -10.03757 -9.97087 -9.96994 -9.96661 -9.95933 -9.95384 -9.92169 -9.91717 -9.91661 -9.91184 -9.91134 -9.90634 -9.19569 -7.02099 -7.00812 -7.00749 -1.02070 -0.96788 -0.87755 -0.85182 -0.80271 -0.76338 -0.73805 -0.71622 -0.68501 -0.67141 -0.63622 -0.58734 -0.55875 -0.55050 -0.54359 -0.52154 -0.50546 -0.49409 -0.47813 -0.44878 -0.43060 -0.41525 -0.41050 -0.40415 -0.39747 -0.38559 -0.38422 -0.38247 -0.37321 -0.36108 -0.35109 -0.34654 -0.33488 -0.32268 -0.31796 -0.29583 -0.28601 -0.27961 -0.25625 -0.22944 -0.22651 -0.22339 -0.20845 -0.19641 -0.04736 -0.04446 -0.04261 -0.03077 0.00864 0.01615 0.03739 0.06891 0.09139 0.09962 0.10402 0.11001 0.11340 0.12225 0.12880 0.13117 0.13411 0.13995 0.14396 0.15379 0.17016 0.17594 0.18648 0.19721 0.21102 0.22176 0.22685 0.24810 0.25722 0.26197 0.27306 0.28023 0.28171 0.28469 0.29620 0.30354 0.30543 0.31681 0.33002 0.33283 0.33860 0.34201 0.34795 0.35235 0.35775 0.36378 0.36795 0.37050 0.38369 0.39008 0.39151 0.39365 0.40938 0.41502 0.42052 0.42345 0.43097 0.43730 0.45291 0.45583 0.48518 0.49516 0.50107 0.52848 0.54286 0.56196 0.57524 0.59618 0.59906 0.60508 0.61767 0.62284 0.63347 0.64974 0.67996 0.70035 0.72057 0.72305 0.72450 0.75185 0.76402 0.78304 0.80821 0.81583 0.83131 0.85689 0.85957 0.87618 0.89273 0.90816 0.92403 0.93345 0.96346 0.98756 1.00530 1.01293 1.04150 1.06606 1.10440 1.11839 1.12837 1.13576 1.14547 1.19386 1.22228 1.23217 1.26602 1.34360 1.35744 1.41237 1.43771 1.48992 1.70383 1.70740 5.86474 5.90087 5.91937 8.82959 22.26081 22.35925 22.39452 22.42710 22.53238 22.56489 22.57055 22.62804 22.63887 22.66380 22.70675 22.76642 31.46155 31.50889 41.49351 41.54798 217.73336</array>
                        <matrix cols="200"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="200">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 0.00000 0.00000 0.00000 -0.11684 0.00129 0.00015 0.00000 0.00000 0.00045 0.00455 -0.00397 0.02190 0.02210 -0.00015 -0.00167 0.00041 0.01432 0.00271 0.00103 -0.00711 -0.00105 0.00345 -0.00009 -0.00242 -0.00369 -0.00213 0.00510 -0.00389 0.00149 0.00103 -0.00013 -0.00372 0.00382 0.00199 -0.00007 -0.00017 -0.00002 0.00002 0.00008 -0.00124 0.00017 -0.00057 0.00000 -0.00071 0.00000 0.00000 0.00004 0.00009 0.00017 -0.00013 -0.00002 -0.00050 -0.00018 0.00071 -0.01041 0.00001 -0.00001 -0.00196 -0.00079 -0.00077 -0.00080 0.00357 -0.00140 0.00187 -0.00152 -0.00248 0.00025 0.00234 -0.00114 0.00052 0.00011 -0.00145 -0.00043 0.00160 -0.00203 0.00637 -0.00140 0.00015 0.00427 -0.00011 -0.00012 0.00115 -0.00016 0.00139 -0.00011 -0.00047 -0.00113 0.00035 0.00000 0.00213 0.00012 0.00216 0.00095 -0.00169 0.00177 -0.00053 -0.00087 -0.00067 -0.00060 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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
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                               dictRef="x:label"
                               size="200">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.086070 -0.223106 -0.296314 -0.411566 -0.482040 -0.460794 0.356919 0.586432 0.300464 -0.415095 -0.350758 -0.318742 -0.253285 -0.223792 -0.221426 -0.169595 -0.246659 0.277476 0.239121 0.295662 0.295251 0.260528 0.314680 0.254324 0.253150 0.230543 0.260768 0.233924</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.68158682e-01 -9.74061652e-01 3.01099442e-01</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.539E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.146E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.5059988,-4.6230168,-5.8829819,-7.7738011,0.9921282,2.0083511</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H11Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6681587 -0.9740617 0.3010994</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.91771487"
                        y3="-2.23950813"
                        z3="1.47104373">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004176 0.000038464 -0.000012490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002913 0.000041683 0.000007805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006667 -0.000015150 -0.000015359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000012 0.000006694 0.000013436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000043563 -0.000005187 0.000009763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000042870 0.000003293 -0.000024794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000030053 -0.000023745 -0.000031005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002593 0.000026857 -0.000020042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000054148 0.000014755 0.000010870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018274 -0.000015021 0.000040099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001696 -0.000092007 0.000051112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000025671 -0.000012487 0.000003294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014742 0.000042567 -0.000010058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001847 0.000051285 -0.000028819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009094 0.000008166 -0.000014979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024396 -0.000024682 0.000020173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008672 -0.000013880 0.000005258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004281 -0.000009831 0.000007054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000206 -0.000010496 0.000007940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006155 0.000000401 -0.000002221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010641 0.000002941 -0.000003967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009271 -0.000005077 0.000000642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003873 -0.000007340 -0.000010387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006923 -0.000002337 -0.000000843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000776 -0.000006903 0.000005038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002139 -0.000001820 -0.000009341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003364 0.000009825 0.000007541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001960 -0.000000971 -0.000005722</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.5403161"
                        y3="0.53068513"
                        z3="0.94029212"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.03482749"
                        y3="1.22885968"
                        z3="-1.35539267"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.18825795"
                        y3="-0.66879126"
                        z3="-0.63068586"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.07176676"
                        y3="-0.43484526"
                        z3="-0.08345134"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.47436382"
                        y3="-0.20993335"
                        z3="-1.18319464"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.60320454"
                        y3="-0.30044191"
                        z3="-0.20213493"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.38017329"
                        y3="0.09079902"
                        z3="-0.0214446"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04489329"
                        y3="0.12417454"
                        z3="-0.73314443"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.77741023"
                        y3="-1.03809862"
                        z3="-0.16354703"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.38168095"
                        y3="-0.63922957"
                        z3="0.67808749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.77330035"
                        y3="1.32246681"
                        z3="-0.61873038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.48640175"
                        y3="-0.66285171"
                        z3="1.04420019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.70803776"
                        y3="-0.19921756"
                        z3="0.79503822"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10416035"
                        y3="1.77366399"
                        z3="-0.50821416"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.70715084"
                        y3="0.2837228"
                        z3="1.68547366"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.0774891"
                        y3="1.02579338"
                        z3="0.19279788"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.30292197"
                        y3="0.83135416"
                        z3="-1.51348449"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.75215469"
                        y3="-0.80000455"
                        z3="-2.07790599"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17665127"
                        y3="-1.55177139"
                        z3="-0.11811246"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9495196"
                        y3="-1.32215838"
                        z3="0.41435184"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.10056209"
                        y3="-1.76145854"
                        z3="-0.91023834"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.01555788"
                        y3="1.89659323"
                        z3="-1.15520949"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.44534029"
                        y3="-1.04676149"
                        z3="1.38612337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.43652424"
                        y3="-0.80178263"
                        z3="1.34507905"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.37993963"
                        y3="2.72455872"
                        z3="-0.97651609"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.8053776"
                        y3="0.85183983"
                        z3="2.60611701"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.10886817"
                        y3="1.38224105"
                        z3="0.27560234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.59359999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7,14-15H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,13,10,14,12,16,6,7,11,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s1s8;s8;s10;s11;s12;s2s13;s14s15;s6;s6;s4;s5;s10;s12;s13;s14;s15;s16;s17;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239679</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H11ClN2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.91772"
                        y3="-2.23951"
                        z3="1.47104"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.54032"
                        y3="0.53069"
                        z3="0.94029"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.03483"
                        y3="1.22886"
                        z3="-1.35539"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.18826"
                        y3="-0.66879"
                        z3="-0.63069"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.07177"
                        y3="-0.43485"
                        z3="-0.08345"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.47436"
                        y3="-0.20993"
                        z3="-1.18319"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.6032"
                        y3="-0.30044"
                        z3="-0.20214"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.38017"
                        y3="0.0908"
                        z3="-0.02145"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04489"
                        y3="0.12418"
                        z3="-0.73314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.77741"
                        y3="-1.0381"
                        z3="-0.16355"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.38168"
                        y3="-0.63923"
                        z3="0.67809"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7733"
                        y3="1.32247"
                        z3="-0.61873"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.4864"
                        y3="-0.66285"
                        z3="1.0442"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.70804"
                        y3="-0.19922"
                        z3="0.79504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10416"
                        y3="1.77366"
                        z3="-0.50821"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.70715"
                        y3="0.28372"
                        z3="1.68547"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.07749"
                        y3="1.02579"
                        z3="0.1928"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.30292"
                        y3="0.83135"
                        z3="-1.51348"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.75216"
                        y3="-0.80001"
                        z3="-2.07791"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.17665"
                        y3="-1.55177"
                        z3="-0.11811"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.94952"
                        y3="-1.32216"
                        z3="0.41435"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.10056"
                        y3="-1.76146"
                        z3="-0.91024"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.01556"
                        y3="1.89659"
                        z3="-1.15521"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.44534"
                        y3="-1.04676"
                        z3="1.38612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.43652"
                        y3="-0.80178"
                        z3="1.34508"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.37994"
                        y3="2.72456"
                        z3="-0.97652"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.80538"
                        y3="0.85184"
                        z3="2.60612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.10887"
                        y3="1.38224"
                        z3="0.2756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C12H11ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.59359999999987</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/C12H11ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7,14-15H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,13,10,14,12,16,6,7,11,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s1s8;s8;s10;s11;s12;s2s13;s14s15;s6;s6;s4;s5;s10;s12;s13;s14;s15;s16;s17;/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-29396.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=000239679-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">000239679</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000110 0.000033 0.090708 0.032506</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">-4.020380e-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">1186.1434709234</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.917715"
                                 y3="-2.239508"
                                 z3="1.471044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.540316"
                                 y3="0.530685"
                                 z3="0.940292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.034827"
                                 y3="1.22886"
                                 z3="-1.355393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.188258"
                                 y3="-0.668791"
                                 z3="-0.630686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.071767"
                                 y3="-0.434845"
                                 z3="-0.083451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.474364"
                                 y3="-0.209933"
                                 z3="-1.183195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.603205"
                                 y3="-0.300442"
                                 z3="-0.202135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.380173"
                                 y3="0.090799"
                                 z3="-0.021445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.044893"
                                 y3="0.124175"
                                 z3="-0.733144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.77741"
                                 y3="-1.038099"
                                 z3="-0.163547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.381681"
                                 y3="-0.63923"
                                 z3="0.678087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7733"
                                 y3="1.322467"
                                 z3="-0.61873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.486402"
                                 y3="-0.662852"
                                 z3="1.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.708038"
                                 y3="-0.199218"
                                 z3="0.795038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.10416"
                                 y3="1.773664"
                                 z3="-0.508214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.707151"
                                 y3="0.283723"
                                 z3="1.685474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.077489"
                                 y3="1.025793"
                                 z3="0.192798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.302922"
                                 y3="0.831354"
                                 z3="-1.513484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.752155"
                                 y3="-0.800005"
                                 z3="-2.077906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.176651"
                                 y3="-1.551771"
                                 z3="-0.118112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.94952"
                                 y3="-1.322158"
                                 z3="0.414352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.100562"
                                 y3="-1.761459"
                                 z3="-0.910238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.015558"
                                 y3="1.896593"
                                 z3="-1.155209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.44534"
                                 y3="-1.046761"
                                 z3="1.386123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.436524"
                                 y3="-0.801783"
                                 z3="1.345079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.37994"
                                 y3="2.724559"
                                 z3="-0.976516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.805378"
                                 y3="0.85184"
                                 z3="2.606117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.108868"
                                 y3="1.382241"
                                 z3="0.275602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H11ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.59359999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7,14-15H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,13,10,14,12,16,6,7,11,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s1s8;s8;s10;s11;s12;s2s13;s14s15;s6;s6;s4;s5;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.047115 0.000000 5.360581 4.248067 0.000000 4.872724 3.072278 2.335954 0.000000 3.013434 4.821992 2.368607 2.337073 0.000000 6.343396 2.488768 2.837449 1.473053 3.719552 0.000000 7.005848 1.414166 4.049949 2.480183 4.678409 1.498317 0.000000 2.819008 6.014202 2.984430 3.698899 1.411408 5.000663 5.998877 0.000000 4.384346 3.896617 1.267921 1.395198 1.407670 2.493292 3.622686 2.527563 0.000000 7.958029 2.282530 5.389962 3.638217 5.880748 2.651332 1.387222 7.247455 4.906326 0.000000 1.845247 7.025062 4.392872 4.753746 2.440782 6.159702 7.048276 1.423132 3.783619 8.212077 0.000000 4.132273 6.551276 2.904653 4.433869 2.503974 5.495894 6.592966 1.424185 3.064507 7.924184 2.429016 0.000000 8.561380 2.285296 6.249503 4.612951 6.658315 3.773433 2.287165 7.974120 5.778268 1.449873 8.875669 8.656183 0.000000 2.797324 8.281860 5.399864 6.084365 3.748297 7.449860 8.371461 2.483890 5.003027 9.570597 1.402323 2.838569 10.208019 0.000000 4.629326 7.879161 4.259781 5.830118 3.775360 6.904146 7.987432 2.457867 4.470576 9.322397 2.784123 1.409603 10.016261 2.440368 0.000000 8.034380 1.406339 5.654270 4.319084 6.086159 3.668555 2.263407 7.292527 5.254695 2.273990 8.203406 7.895916 1.383643 9.469524 9.201706 0.000000 4.118340 8.664320 5.345457 6.542884 4.272656 7.775015 8.790297 2.862801 5.282905 10.075002 2.425608 2.460870 10.731831 1.414157 1.413541 9.925620 0.000000 6.752233 2.764518 2.308086 2.066941 3.877729 1.105786 2.165949 4.970511 2.491531 3.382348 6.267401 5.177819 4.348442 7.452846 6.553565 4.039003 7.577577 0.000000 6.842123 3.391379 3.467303 2.134815 4.328230 1.107186 2.119520 5.600299 3.160975 2.796984 6.726462 6.096289 4.152405 8.016809 7.489777 4.377157 8.354218 1.783736 0.000000 4.445473 3.323214 3.250621 1.021039 2.510798 2.149184 2.731492 3.918977 2.113749 3.637498 4.716466 4.910598 4.551384 6.106784 6.252812 4.368797 6.771615 2.982421 2.624530 0.000000 2.414937 4.885516 3.257089 2.467608 1.024732 3.938551 4.706513 2.057458 2.097018 5.763019 2.539952 3.374533 6.500191 3.941113 4.515196 6.016023 4.754165 4.351154 4.492927 2.203825 0.000000 8.378055 3.333580 5.899309 4.071633 6.367191 3.062459 2.208633 7.757719 5.398775 1.088680 8.702334 8.461281 2.275003 10.077559 9.868416 3.327952 10.610287 3.861784 2.793360 4.008555 6.208946 0.000000 4.981809 6.092993 2.165645 4.137724 2.734046 4.959600 6.107848 2.163159 2.750466 7.465938 3.414332 1.091606 8.226030 3.930055 2.189971 7.474332 3.456998 4.462327 5.554647 4.812170 3.736351 8.005031 0.000000 9.439102 3.335606 7.334101 5.643340 7.683813 4.803158 3.340253 9.009160 6.843106 2.276739 9.860920 9.727076 1.088053 11.201141 11.083107 2.209321 11.768394 5.393947 5.069517 5.502440 7.463520 2.755448 9.311740 0.000000 2.902985 9.084216 6.430532 6.914410 4.607217 8.326140 9.184874 3.464877 5.934841 10.327451 2.166491 3.932143 10.927952 1.093765 3.441339 10.207269 2.190135 8.410561 8.875319 6.814506 4.611968 10.818392 5.023513 11.884460 0.000000 5.724562 8.439057 4.676626 6.529874 4.660838 7.458917 8.572100 3.442081 5.138129 9.933558 3.879344 2.162213 10.625561 3.434316 1.095245 9.778502 2.177080 6.966578 8.031338 7.063962 5.484361 10.488502 2.511526 11.704341 4.352156 0.000000 8.395891 2.116246 6.212396 5.086528 6.590157 4.573825 3.264851 7.688655 5.860237 3.353161 8.542162 8.249696 2.279840 9.741140 9.483074 1.086273 10.174745 4.820147 5.374420 5.134825 6.530617 4.391038 7.859023 2.789722 10.450897 10.035557 0.000000 4.972887 9.709465 6.358353 7.633881 5.366853 8.850705 9.868334 3.957174 6.361531 11.160732 3.418463 3.453899 11.799298 2.175581 2.187792 10.962698 1.094374 8.617570 9.424379 7.863983 5.826826 11.702153 4.366574 12.835164 2.523051 2.521668 11.172886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H11ClN2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.664527"
                                 y3="2.507833"
                                 z3="-0.223168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.701869"
                                 y3="-0.201145"
                                 z3="1.115592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.182014"
                                 y3="-2.030934"
                                 z3="-0.403804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.394266"
                                 y3="-0.099413"
                                 z3="-0.910121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.873663"
                                 y3="0.089254"
                                 z3="-0.378322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.666373"
                                 y3="-0.827003"
                                 z3="-1.059267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.794817"
                                 y3="-0.20391"
                                 z3="-0.295513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.198572"
                                 y3="-0.266799"
                                 z3="-0.046784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.226114"
                                 y3="-0.772322"
                                 z3="-0.550692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.99218"
                                 y3="0.385951"
                                 z3="-0.673363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.177859"
                                 y3="0.759455"
                                 z3="0.067694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.629711"
                                 y3="-1.603902"
                                 z3="0.186837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.685285"
                                 y3="0.776542"
                                 z3="0.538734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.518089"
                                 y3="0.505377"
                                 z3="0.39287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.974786"
                                 y3="-1.870695"
                                 z3="0.513297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.87401"
                                 y3="0.408524"
                                 z3="1.597442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.925335"
                                 y3="-0.829847"
                                 z3="0.619074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.462223"
                                 y3="-1.858525"
                                 z3="-0.717146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.965614"
                                 y3="-0.883926"
                                 z3="-2.123727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.40983"
                                 y3="0.916038"
                                 z3="-1.015655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.724135"
                                 y3="1.096224"
                                 z3="-0.495492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.340663"
                                 y3="0.522754"
                                 z3="-1.695649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.889467"
                                 y3="-2.402214"
                                 z3="0.107213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.655196"
                                 y3="1.264503"
                                 z3="0.609629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.228209"
                                 y3="1.333932"
                                 z3="0.467345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.279907"
                                 y3="-2.907895"
                                 z3="0.688454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.951226"
                                 y3="0.489229"
                                 z3="2.677958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.967942"
                                 y3="-1.043757"
                                 z3="0.873765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H11ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.59359999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7,14-15H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,13,10,14,12,16,6,7,11,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s1s8;s8;s10;s11;s12;s2s13;s14s15;s6;s6;s4;s5;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9109162 0.1657181 0.1505652</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 6971 LenP2D= 22544.</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= 200 RedAO= T EigKep= 7.06D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28.</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">-1182.55169743724</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1181.81738666018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.734310777053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.44760744106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.630220780875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.81806532911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370457888055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.85106259050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032997261386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87401097782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022948387320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87755211995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003541142135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87805869159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000506571634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87815161263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092921043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87816187523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010262602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818468296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022807728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818473990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818486927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818495597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818497063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818497115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818497116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1182.87818497117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1182.87818497</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">1.178141281723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.151105262182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.603942324564e+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=206216584.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141334 IEndB=      141334 NGot=   939524096 MDV=   737367713</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367713 LenY=   737327272</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=  20100 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523612 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=206083772.</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= 20100 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 4.06D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 1.04D+02 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 5.32D-01 7.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 3.23D-04 1.38D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 7.69D-08 2.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 7.83D-12 2.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 1.17D-15 4.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 422 with 87 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 161.72 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">235.539 -20.163 148.481 17.620 -5.039 101.144</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">371.778 -44.519 308.003 47.597 -20.573 180.505</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">PT1419.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 12:54:29 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-100.71671 -18.83253 -18.73684 -14.04633 -14.03370 -10.03757 -9.97087 -9.96994 -9.96661 -9.95933 -9.95384 -9.92169 -9.91717 -9.91661 -9.91183 -9.91134 -9.90634 -9.19567 -7.02097 -7.00810 -7.00747 -1.02069 -0.96788 -0.87755 -0.85182 -0.80271 -0.76338 -0.73805 -0.71622 -0.68501 -0.67141 -0.63622 -0.58734 -0.55875 -0.55049 -0.54359 -0.52154 -0.50546 -0.49409 -0.47813 -0.44878 -0.43059 -0.41524 -0.41049 -0.40415 -0.39747 -0.38559 -0.38421 -0.38247 -0.37321 -0.36107 -0.35109 -0.34654 -0.33488 -0.32268 -0.31796 -0.29583 -0.28601 -0.27960 -0.25625 -0.22944 -0.22651 -0.22338 -0.20845 -0.19641</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.04736 -0.04446 -0.04261 -0.03076 0.00865 0.01615 0.03739 0.06891 0.09140 0.09962 0.10402 0.11002 0.11341 0.12225 0.12881 0.13118 0.13411 0.13994 0.14395 0.15379 0.17019 0.17599 0.18648 0.19721 0.21102 0.22178 0.22687 0.24811 0.25723 0.26197 0.27303 0.28024 0.28171 0.28469 0.29619 0.30357 0.30542 0.31681 0.33001 0.33284 0.33863 0.34202 0.34797 0.35237 0.35775 0.36379 0.36795 0.37051 0.38369 0.39010 0.39149 0.39362 0.40939 0.41499 0.42050 0.42344 0.43097 0.43731 0.45293 0.45583 0.48518 0.49519 0.50108 0.52851 0.54293 0.56194 0.57525 0.59620 0.59907 0.60508 0.61767 0.62287 0.63348 0.64975 0.67997 0.70036 0.72059 0.72304 0.72453 0.75188 0.76404 0.78305 0.80823 0.81587 0.83132 0.85690 0.85960 0.87617 0.89275 0.90817 0.92404 0.93345 0.96347 0.98755 1.00530 1.01293 1.04150 1.06606 1.10439 1.11838 1.12836 1.13573 1.14547 1.19387 1.22228 1.23218 1.26607 1.34360 1.35745 1.41238 1.43773 1.48995 1.70382 1.70741 5.86474 5.90088 5.91937 8.82961 22.26082 22.35925 22.39452 22.42710 22.53238 22.56489 22.57055 22.62804 22.63887 22.66380 22.70674 22.76643 31.46155 31.50889 41.49351 41.54799 217.73339</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.086098 -0.223080 -0.296378 -0.411675 -0.482070 -0.460717 0.356786 0.586508 0.300584 -0.415040 -0.350707 -0.318684 -0.253256 -0.223866 -0.221426 -0.169571 -0.246672 0.277471 0.239078 0.295670 0.295246 0.260547 0.314634 0.254306 0.253171 0.230533 0.260765 0.233939</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.086098 -0.223080 -0.296378 -0.116004 -0.186824 0.055832 0.356786 0.586508 0.300584 -0.154493 -0.350707 -0.004050 0.001050 0.029305 0.009107 0.091194 -0.012733</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">-6.98500534e-01 9.47873309e-01 -3.15470880e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35538773e+02 -2.01634101e+01 1.48480718e+02 1.76200957e+01 -5.03890828e+00 1.01143826e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7074 0.0001 0.0013 0.0027 0.1211 3.9154 14.8946 26.8511 39.9245</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">14.8703 26.8236 39.9171 59.2500 81.3902 112.3314 150.3808 177.1129 195.5092 246.0460 264.5388 282.3831 313.8672 362.4393 399.3094 414.5818 437.5705 457.8682 538.7735 586.6308 594.8612 632.8826 639.8600 669.5031 689.8732 707.2040 716.8314 733.0100 757.2794 762.0081 820.5624 835.5020 866.9536 869.8169 875.6073 878.9227 935.6992 945.0014 993.0453 997.0722 1003.6734 1023.8452 1037.0253 1048.4936 1098.1696 1127.5068 1134.0733 1170.3808 1186.2598 1213.1729 1223.0456 1245.6288 1257.5703 1311.1942 1342.5401 1366.6552 1371.3500 1427.8171 1457.8772 1466.6237 1483.7844 1489.8957 1519.0458 1576.9987 1588.8017 1613.7134 1646.7749 2990.1654 3050.7577 3140.7313 3157.9954 3176.1652 3189.2477 3217.2356 3232.7801 3268.4643 3484.1829 3550.8385</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.7486 6.2799 4.9058 6.6686 5.7089 5.7953 4.9951 3.8586 8.0310 6.4531 3.8704 5.5375 2.8743 5.7388 1.9138 4.6037 3.4384 3.2302 3.2713 5.7424 3.1284 4.7127 1.2276 6.2564 5.9939 9.8368 4.2349 1.2683 1.2465 4.3117 1.3286 5.1214 4.7639 1.3488 2.2196 2.0240 2.7405 1.3534 1.3084 2.9670 5.3823 1.6770 2.1005 3.2361 4.1466 1.5663 1.5611 1.0642 1.7777 1.8650 2.1197 1.6213 1.3967 1.9222 1.4691 2.4812 4.0725 2.6688 2.3019 1.0857 2.2678 3.4803 2.5660 5.1989 6.7252 7.0602 4.1107 1.0619 1.0991 1.0866 1.0917 1.0979 1.0958 1.0931 1.0980 1.1084 1.0760 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0007 0.0027 0.0046 0.0138 0.0223 0.0431 0.0666 0.0713 0.1809 0.2302 0.1596 0.2602 0.1668 0.4442 0.1798 0.4662 0.3879 0.3990 0.5595 1.1643 0.6522 1.1121 0.2961 1.6523 1.6807 2.8986 1.2821 0.4015 0.4212 1.4751 0.5271 2.1064 2.1096 0.6013 1.0026 0.9212 1.4137 0.7121 0.7602 1.7379 3.1945 1.0357 1.3309 2.0960 2.9464 1.1732 1.1829 0.8589 1.4739 1.6172 1.8681 1.4821 1.3014 1.9471 1.5601 2.7304 4.5124 3.2056 2.8825 1.3760 2.9417 4.5517 3.4886 7.6177 10.0023 10.8322 6.5680 5.5943 6.0270 6.3149 6.4149 6.5256 6.5667 6.6664 6.7608 6.9764 7.6956 8.0067</array>
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               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000002576 -0.000013006 -0.000002657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000050561 -0.000030438 -0.000049686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000011527 -0.000004116 0.000012990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000008504 -0.000021588 -0.000037458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000000941 0.000000341 0.000009732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000045145 0.000010297 0.000004222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000007457 0.000005102 -0.000010553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000007257 0.000014270 0.000009247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000007675 0.000006233 -0.000007928</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.540316"
                        y3="0.530685"
                        z3="0.940292"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.034827"
                        y3="1.22886"
                        z3="-1.355393"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.188258"
                        y3="-0.668791"
                        z3="-0.630686"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.071767"
                        y3="-0.434845"
                        z3="-0.083451"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.474364"
                        y3="-0.209933"
                        z3="-1.183195"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.603205"
                        y3="-0.300442"
                        z3="-0.202135"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.380173"
                        y3="0.090799"
                        z3="-0.021445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.044893"
                        y3="0.124175"
                        z3="-0.733144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.77741"
                        y3="-1.038099"
                        z3="-0.163547"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.381681"
                        y3="-0.63923"
                        z3="0.678087"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7733"
                        y3="1.322467"
                        z3="-0.61873"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.486402"
                        y3="-0.662852"
                        z3="1.0442"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.708038"
                        y3="-0.199218"
                        z3="0.795038"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10416"
                        y3="1.773664"
                        z3="-0.508214"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.707151"
                        y3="0.283723"
                        z3="1.685474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.077489"
                        y3="1.025793"
                        z3="0.192798"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.302922"
                        y3="0.831354"
                        z3="-1.513484"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.752155"
                        y3="-0.800005"
                        z3="-2.077906"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.176651"
                        y3="-1.551771"
                        z3="-0.118112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.94952"
                        y3="-1.322158"
                        z3="0.414352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.100562"
                        y3="-1.761459"
                        z3="-0.910238"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.015558"
                        y3="1.896593"
                        z3="-1.155209"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.44534"
                        y3="-1.046761"
                        z3="1.386123"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.436524"
                        y3="-0.801783"
                        z3="1.345079"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.37994"
                        y3="2.724559"
                        z3="-0.976516"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.805378"
                        y3="0.85184"
                        z3="2.606117"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.108868"
                        y3="1.382241"
                        z3="0.275602"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.59359999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)14-8-9-4-3-7-17-9/h1-7,14-15H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,13,10,14,12,16,6,7,11,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s1s8;s8;s10;s11;s12;s2s13;s14s15;s6;s6;s4;s5;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
