<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269140</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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="-6.27634"
                        y3="-0.08251"
                        z3="-1.93943"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.5256"
                        y3="-0.05371"
                        z3="-1.65279"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.45013"
                        y3="0.70554"
                        z3="-1.1813"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.03697"
                        y3="-0.40562"
                        z3="0.46824"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.19166"
                        y3="0.48664"
                        z3="0.91772"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.23829"
                        y3="0.62872"
                        z3="-0.48129"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4960"
                        y3="0.44365"
                        z3="1.66744"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.80048"
                        y3="-0.45181"
                        z3="1.15624"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.10825"
                        y3="-1.37151"
                        z3="0.69239"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.02703"
                        y3="1.51356"
                        z3="-0.03769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2175"
                        y3="1.58956"
                        z3="-0.72853"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.68631"
                        y3="0.32375"
                        z3="0.75227"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.27188"
                        y3="-1.27112"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.52443"
                        y3="-0.22895"
                        z3="-0.98392"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.90989"
                        y3="-2.46495"
                        z3="1.68877"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.73613"
                        y3="-0.70108"
                        z3="-0.20798"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.75848"
                        y3="1.22164"
                        z3="0.86848"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.84487"
                        y3="-0.83173"
                        z3="-1.04555"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.87536"
                        y3="1.10043"
                        z3="0.03684"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.90059"
                        y3="0.07361"
                        z3="-0.90835"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.51463"
                        y3="-0.40511"
                        z3="2.38717"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.57399"
                        y3="1.35295"
                        z3="2.30445"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6330"
                        y3="-1.2436"
                        z3="1.88735"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76509"
                        y3="2.24192"
                        z3="-0.22384"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.38174"
                        y3="2.37696"
                        z3="-1.46207"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59003"
                        y3="1.45276"
                        z3="-1.86579"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.09746"
                        y3="-1.97124"
                        z3="0.13555"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.72609"
                        y3="-2.06283"
                        z3="2.69648"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.78432"
                        y3="-3.12804"
                        z3="1.76885"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.05408"
                        y3="-3.1030"
                        z3="1.42179"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.89983"
                        y3="-1.39399"
                        z3="-0.30409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.72848"
                        y3="2.0198"
                        z3="1.60899"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.88747"
                        y3="-1.62366"
                        z3="-1.79323"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.71075"
                        y3="1.79477"
                        z3="0.12441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C17H14ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.64099999999985</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/C17H14ClNO/c1-11-8-17(20)19-16-7-4-13(10-15(11)16)9-12-2-5-14(18)6-3-12/h2-8,10,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,10,18,19,11,13,7,8,9,12,5,20,4,6,14,1,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34ClO1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4s5;s4;s5;s6s10;s7;s9;s2s3s13;s9;s12;s12;s16;s17;s1s18s19;s7;s7;s8;s10;s11;s3;s13;s15;s15;s15;s16;s17;s18;s19;/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-16014.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=000269140.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">000269140</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="36">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 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 10 11 12 12 13 13 15 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">20 14 6 14 26 6 8 9 7 8 10 11 12 21 22 23 13 15 11 24 25 16 17 14 27 28 29 30 18 31 19 32 20 33 20 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7263 1.2167 1.4016 1.4375 1.023 1.4184 1.4158 1.4597 1.5051 1.3863 1.4196 1.4235 1.5062 1.113 1.113 1.0906 1.3584 1.4926 1.3785 1.0921 1.0886 1.4053 1.4033 1.4545 1.0911 1.1004 1.1003 1.1004 1.3957 1.0903 1.3978 1.0892 1.3975 1.0899 1.3958 1.0898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 14 6 6 8 7 7 8 3 3 4 5 5 5 12 12 21 4 4 5 4 4 13 5 5 11 6 6 10 7 7 16 9 9 14 2 2 3 9 9 9 28 28 29 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">14 26 26 8 9 9 8 10 10 4 11 11 12 21 22 21 22 22 5 23 23 13 15 15 11 24 24 10 25 25 16 17 17 14 27 27 3 13 13 28 29 30 29 30 30 18 31 31 19 32 32 20 33 33 20 34 34 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">122.8177 119.503 117.6792 118.233 118.7597 123.0072 121.0088 119.3025 119.6856 119.8024 119.754 120.4436 112.611 111.0026 108.8139 108.6008 110.9418 104.5813 121.2878 118.9183 119.7939 120.0884 119.3223 120.5893 120.6778 119.0422 120.2789 119.6716 119.8065 120.5218 120.0818 120.1676 119.7434 123.1403 122.4583 114.4014 116.477 128.1315 115.3915 111.457 112.6091 111.4807 106.6369 107.7089 106.6365 120.4309 119.7691 119.7985 120.3807 120.2742 119.3451 118.7221 120.7132 120.5647 118.7585 120.6275 120.614 118.9994 119.0363 121.9643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">14 14 26 26 6 6 26 26 8 8 9 9 6 6 9 9 6 6 8 8 8 8 8 10 10 10 7 7 10 10 7 7 8 8 3 3 4 4 5 5 21 21 22 22 4 4 15 15 4 4 4 13 13 13 5 5 24 24 7 7 17 17 7 7 16 16 9 9 27 27 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">6 6 6 6 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">4 11 4 11 2 13 2 13 3 11 3 11 5 23 5 23 13 15 13 15 12 21 22 12 21 22 4 23 4 23 11 24 11 24 10 25 10 25 16 17 16 17 16 17 14 27 14 27 28 29 30 28 29 30 6 25 6 25 18 31 18 31 19 32 19 32 2 3 2 3 20 33 20 33 20 34 20 34 1 19 1 19 1 18 1 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-0.0069 -179.993 179.933 -0.053 -179.9764 0.014 0.0826 -179.927 179.9994 -0.0147 -0.0072 179.9787 -0.1764 179.8798 179.8305 -0.1134 0.0137 179.9933 -179.9932 -0.0136 -121.9025 0.1041 114.6668 58.7375 -179.256 -64.6933 -179.0863 0.8571 0.2714 -179.7852 179.1942 -1.1802 -0.1745 179.4511 -179.9065 0.2006 0.1076 -179.7853 52.9273 -128.0493 -70.4274 108.596 175.1657 -5.8109 -0.0062 179.9922 -179.9855 0.0129 -60.2307 179.9731 60.1605 119.7488 -0.0475 -119.86 -0.0136 179.8785 -179.6346 0.2575 178.989 -1.4659 -0.0386 179.5066 -178.9037 1.0397 0.1231 -179.9335 179.9819 -0.0073 -0.0167 179.9942 -0.0731 179.878 -179.6181 0.333 -0.0928 179.9278 179.9633 -0.0162 -179.9304 0.1047 0.1184 -179.8465 -179.9869 -0.022 -0.0074 179.9574</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 59114 LenC2= 9878 LenP2D= 31946.</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= 236 RedAO= T EigKep= 3.86D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 11 out of a maximum of 192</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="96">0.00115 0.00257 0.00865 0.01333 0.01444 0.01481 0.01487 0.01497 0.01629 0.01679 0.01795 0.01916 0.01970 0.02033 0.02054 0.02075 0.02081 0.02101 0.02109 0.02111 0.02123 0.02131 0.02134 0.02144 0.02169 0.02261 0.04281 0.04642 0.06468 0.07261 0.07284 0.10336 0.13618 0.14913 0.15985 0.15998 0.16000 0.16000 0.16000 0.16003 0.16009 0.16016 0.16017 0.16136 0.16523 0.17643 0.21342 0.22006 0.22475 0.23231 0.23481 0.23754 0.24041 0.24417 0.24839 0.24927 0.24974 0.25035 0.25480 0.25882 0.27849 0.31562 0.32263 0.32302 0.32520 0.33258 0.33640 0.33646 0.33695 0.34582 0.34713 0.34761 0.34799 0.34829 0.34881 0.34953 0.35083 0.35617 0.36772 0.39069 0.39876 0.40714 0.41639 0.41780 0.42374 0.42856 0.43903 0.44900 0.45125 0.45772 0.46116 0.46844 0.48037 0.51452 0.54444 0.89020</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.28727114D-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">0.00098686 0.00000057</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000031 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">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 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">3.45022 2.40224 2.63746 2.67767 1.93689 2.70977 2.69208 2.76742 2.88465 2.65869 2.69494 2.68590 2.88849 2.09460 2.09454 2.07130 2.61254 2.86311 2.64911 2.07138 2.07227 2.68190 2.67768 2.76989 2.06692 2.09102 2.08221 2.09082 2.66773 2.07121 2.67223 2.07250 2.66226 2.06724 2.65844 2.06698 2.18658 2.08746 2.00915 2.06191 2.06863 2.15265 2.11426 2.10397 2.06461 2.07837 2.10877 2.09604 2.00890 1.89452 1.90942 1.90373 1.89257 1.84801 2.13334 2.07397 2.07587 2.08465 2.09371 2.10482 2.11464 2.08245 2.08607 2.09582 2.08838 2.09899 2.11160 2.10549 2.06566 2.15619 2.11789 2.00911 2.10128 2.18995 1.99195 1.94238 1.93674 1.94227 1.88494 1.86973 1.88499 2.11572 2.08749 2.07995 2.11831 2.08931 2.07556 2.07276 2.10935 2.10107 2.06999 2.10999 2.10321 2.07933 2.07992 2.12393 -0.00135 -3.14148 3.14078 0.00065 -3.14043 0.00145 0.00065 -3.14067 3.14023 -0.00281 -0.00008 3.14006 -0.00078 -3.13970 3.13946 0.00054 0.00127 -3.14129 -3.13897 0.00165 -2.26457 -0.12588 1.88301 0.90578 3.04447 -1.22982 -3.10855 0.03037 0.00492 -3.13935 3.10803 -0.03990 -0.00561 3.12965 -3.14093 0.00094 0.00214 -3.13917 0.82100 -2.35281 -1.31275 1.79663 2.96562 -0.20819 -0.00117 3.14057 3.14140 -0.00005 -1.04786 3.13575 1.03618 2.09275 -0.00683 -2.10639 0.00215 -3.13973 -3.13310 0.00822 3.10407 -0.04518 -0.00603 3.12791 -3.10498 0.03565 0.00523 -3.13733 -3.14143 -0.00013 0.00003 3.14132 0.00264 -3.13983 -3.13134 0.00938 -0.00105 -3.14081 3.14149 0.00173 3.13981 0.00174 -0.00091 -3.13898 -3.14059 -0.00252 -0.00082 3.13725</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="182">0.00014 0.00005 0.00006 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00010 0.00001 -0.00001 0.00005 0.00007 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00003 -0.00011 0.00005 0.00006 -0.00004 0.00007 -0.00003 -0.00004 -0.00004 0.00007 0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00007 0.00004 0.00003 -0.00007 0.00002 0.00005 -0.00008 -0.00004 0.00012 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00000 -0.00005 -0.00030 -0.00029 -0.00031 -0.00039 -0.00039 -0.00041 -0.00007 -0.00009 0.00002 0.00000 0.00010 0.00007 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00128 0.00149 0.00130 0.00151 0.00126 0.00147 -0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00009 -0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00021 0.00017 0.00000 -0.00003 -0.00018 -0.00021 0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00005 0.00004 -0.00004 0.00006 -0.00030 -0.00025 -0.00031 -0.00019 -0.00014 -0.00020 0.00006 0.00010 -0.00005 0.00000 -0.00010 -0.00005 0.00001 0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00025 0.00015 0.00021 0.00012 0.00025 0.00016 0.00004 0.00005 -0.00006 -0.00004 0.00001 0.00001 0.00002 0.00010 0.00011 0.00012 0.00004 -0.00001 0.00000 -0.00006 -0.00006 -0.00001 0.00003 0.00008 0.00003 0.00002 -0.00006 -0.00007 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00006 -0.00003 0.00006 -0.00002 0.00008 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">0.00016 0.00001 0.00008 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 0.00006 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00008 0.00001 -0.00001 0.00007 0.00007 -0.00006 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00012 0.00006 0.00006 -0.00001 0.00008 -0.00007 -0.00001 -0.00004 0.00005 0.00002 0.00005 0.00003 -0.00006 0.00002 -0.00007 -0.00002 -0.00004 0.00005 -0.00003 0.00000 0.00003 -0.00007 0.00006 0.00002 -0.00007 0.00003 0.00004 -0.00008 -0.00004 0.00012 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00004 0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00004 0.00001 -0.00004 0.00001 -0.00060 -0.00055 -0.00062 -0.00058 -0.00053 -0.00060 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00153 0.00165 0.00151 0.00163 0.00151 0.00163 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00005 0.00008 0.00002 -0.00002 0.00000 -0.00004 0.00015 0.00017 0.00003 0.00005 -0.00015 -0.00019 -0.00004 -0.00008 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00005 0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00007 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">3.45037 2.40225 2.63754 2.67768 1.93687 2.70974 2.69206 2.76745 2.88468 2.65871 2.69490 2.68587 2.88848 2.09461 2.09454 2.07128 2.61249 2.86306 2.64913 2.07137 2.07226 2.68190 2.67765 2.76987 2.06691 2.09101 2.08222 2.09081 2.66775 2.07121 2.67229 2.07249 2.66224 2.06722 2.65839 2.06695 2.18653 2.08745 2.00920 2.06190 2.06864 2.15265 2.11423 2.10397 2.06463 2.07837 2.10875 2.09607 2.00882 1.89453 1.90941 1.90380 1.89264 1.84795 2.13333 2.07400 2.07586 2.08466 2.09366 2.10487 2.11462 2.08249 2.08606 2.09581 2.08841 2.09897 2.11148 2.10555 2.06572 2.15618 2.11797 2.00903 2.10128 2.18991 1.99200 1.94240 1.93679 1.94231 1.88487 1.86974 1.88492 2.11570 2.08745 2.08001 2.11828 2.08931 2.07560 2.07269 2.10941 2.10109 2.06992 2.11002 2.10325 2.07925 2.07988 2.12405 -0.00137 -3.14149 3.14075 0.00062 -3.14047 0.00143 0.00063 -3.14066 3.14027 -0.00278 -0.00004 3.14010 -0.00078 -3.13973 3.13946 0.00052 0.00123 -3.14128 -3.13901 0.00167 -2.26517 -0.12643 1.88239 0.90520 3.04394 -1.23042 -3.10856 0.03039 0.00489 -3.13935 3.10803 -0.03988 -0.00559 3.12968 -3.14097 0.00094 0.00210 -3.13917 0.82253 -2.35117 -1.31124 1.79826 2.96713 -0.20656 -0.00116 3.14059 3.14136 -0.00007 -1.04789 3.13575 1.03621 2.09277 -0.00678 -2.10632 0.00216 -3.13975 -3.13309 0.00818 3.10421 -0.04501 -0.00599 3.12796 -3.10513 0.03546 0.00519 -3.13741 -3.14139 -0.00012 0.00005 3.14132 0.00263 -3.13983 -3.13136 0.00937 -0.00103 -3.14086 3.14155 0.00172 3.13981 0.00173 -0.00093 -3.13900 -3.14060 -0.00252 -0.00076 3.13732</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">0.000031 0.000006 0.004428 0.000987</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">-1.945498e-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="36">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 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 10 10 11 12 12 13 13 15 15 15 16 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">20 14 6 14 26 6 8 9 7 8 10 11 12 21 22 23 13 15 11 24 25 16 17 14 27 28 29 30 18 31 19 32 20 33 20 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8258 1.2712 1.3957 1.417 1.025 1.4339 1.4246 1.4645 1.5265 1.4069 1.4261 1.4213 1.5285 1.1084 1.1084 1.0961 1.3825 1.5151 1.4018 1.0961 1.0966 1.4192 1.417 1.4658 1.0938 1.1065 1.1019 1.1064 1.4117 1.096 1.4141 1.0967 1.4088 1.0939 1.4068 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 14 6 6 8 7 7 8 3 3 4 5 5 5 12 12 21 4 4 5 4 4 13 5 5 11 6 6 10 7 7 16 9 9 14 2 2 3 9 9 9 28 28 29 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">14 26 26 8 9 9 8 10 10 4 11 11 12 21 22 21 22 22 5 23 23 13 15 15 11 24 24 10 25 25 16 17 17 14 27 27 3 13 13 28 29 30 29 30 30 18 31 31 19 32 32 20 33 33 20 34 34 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">125.282 119.6024 115.1156 118.1385 118.5236 123.3379 121.1384 120.5483 118.2935 119.0816 120.8238 120.0945 115.1016 108.5479 109.4018 109.0756 108.4365 105.8831 122.2314 118.8296 118.9388 119.4418 119.9607 120.5975 121.1599 119.3159 119.5232 120.0814 119.6553 120.2634 120.986 120.6356 118.3535 123.5405 121.346 115.1135 120.3947 125.4748 114.1305 111.29 110.9673 111.2839 107.999 107.1274 108.0019 121.2216 119.6045 119.1725 121.37 119.7089 118.9211 118.7603 120.857 120.3827 118.6016 120.8935 120.5048 119.137 119.1707 121.692</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">14 14 26 26 6 6 26 26 8 8 9 9 6 6 9 9 6 6 8 8 8 8 8 10 10 10 7 7 10 10 7 7 8 8 3 3 4 4 5 5 21 21 22 22 4 4 15 15 4 4 4 13 13 13 5 5 24 24 7 7 17 17 7 7 16 16 9 9 27 27 12 12 31 31 12 12 32 32 16 16 33 33 17 17 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 6 6 6 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">4 11 4 11 2 13 2 13 3 11 3 11 5 23 5 23 13 15 13 15 12 21 22 12 21 22 4 23 4 23 11 24 11 24 10 25 10 25 16 17 16 17 16 17 14 27 14 27 28 29 30 28 29 30 6 25 6 25 18 31 18 31 19 32 19 32 2 3 2 3 20 33 20 33 20 34 20 34 1 19 1 19 1 18 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-0.0776 -179.9937 179.9534 0.0373 -179.9332 0.0829 0.037 -179.9469 179.9222 -0.1611 -0.0044 179.9123 -0.0448 -179.8918 179.878 0.031 0.0728 -179.9827 -179.8497 0.0948 -129.7503 -7.2125 107.8887 51.8975 174.4353 -70.4635 -178.1066 1.7402 0.2818 -179.8714 178.0771 -2.2859 -0.3212 179.3158 -179.9619 0.0541 0.1228 -179.8612 47.0397 -134.8062 -75.2148 102.9393 169.9177 -11.9282 -0.0671 179.9411 179.9887 -0.003 -60.0381 179.6651 59.3687 119.9057 -0.3911 -120.6874 0.123 -179.8931 -179.5132 0.4707 177.8499 -2.5885 -0.3454 179.2163 -177.9024 2.0425 0.2994 -179.7557 -179.9906 -0.0076 0.0016 179.9846 0.1511 -179.8989 -179.4124 0.5376 -0.0603 -179.9554 179.9944 0.0993 179.8979 0.0998 -0.0523 -179.8504 -179.9425 -0.1445 -0.047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.276343"
                                 y3="-0.082509"
                                 z3="-1.939434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.525595"
                                 y3="-0.053713"
                                 z3="-1.652792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.450129"
                                 y3="0.705537"
                                 z3="-1.181297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.036967"
                                 y3="-0.40562"
                                 z3="0.468236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.191655"
                                 y3="0.486642"
                                 z3="0.917718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.238291"
                                 y3="0.628722"
                                 z3="-0.481291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.496002"
                                 y3="0.443653"
                                 z3="1.667444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.800484"
                                 y3="-0.451808"
                                 z3="1.156243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.108251"
                                 y3="-1.371509"
                                 z3="0.692391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.027026"
                                 y3="1.513555"
                                 z3="-0.037694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.217502"
                                 y3="1.589562"
                                 z3="-0.72853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.68631"
                                 y3="0.323753"
                                 z3="0.75227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.271877"
                                 y3="-1.271121"
                                 z3="-0.001297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.524434"
                                 y3="-0.228945"
                                 z3="-0.983919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.909887"
                                 y3="-2.46495"
                                 z3="1.688774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.736125"
                                 y3="-0.701079"
                                 z3="-0.20798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.758481"
                                 y3="1.221637"
                                 z3="0.868483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.844865"
                                 y3="-0.831733"
                                 z3="-1.045551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.875361"
                                 y3="1.100428"
                                 z3="0.036838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.900585"
                                 y3="0.073607"
                                 z3="-0.908346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.514632"
                                 y3="-0.405108"
                                 z3="2.387174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.573986"
                                 y3="1.352948"
                                 z3="2.304449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.633004"
                                 y3="-1.2436"
                                 z3="1.887347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.765093"
                                 y3="2.241915"
                                 z3="-0.223836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.381739"
                                 y3="2.376964"
                                 z3="-1.462067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.590034"
                                 y3="1.452759"
                                 z3="-1.865787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.097465"
                                 y3="-1.971243"
                                 z3="0.135554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.726094"
                                 y3="-2.062826"
                                 z3="2.696477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.784316"
                                 y3="-3.128036"
                                 z3="1.768846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.054076"
                                 y3="-3.103002"
                                 z3="1.421788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.899827"
                                 y3="-1.393985"
                                 z3="-0.304088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.728484"
                                 y3="2.019796"
                                 z3="1.608992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.887473"
                                 y3="-1.623659"
                                 z3="-1.793228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.710752"
                                 y3="1.794766"
                                 z3="0.124413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.64099999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14ClNO/c1-11-8-17(20)19-16-7-4-13(10-15(11)16)9-12-2-5-14(18)6-3-12/h2-8,10,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,10,18,19,11,13,7,8,9,12,5,20,4,6,14,1,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34ClO1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4s5;s4;s5;s6s10;s7;s9;s2s3s13;s9;s12;s12;s16;s17;s1s18s19;s7;s7;s8;s10;s11;s3;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 11.805454 0.000000 9.787750 2.259718 0.000000 8.660970 4.097941 2.439807 0.000000 6.746160 6.291777 4.209082 2.442319 0.000000 8.667815 3.555911 1.401592 1.418449 2.807499 0.000000 6.011495 7.782941 5.713853 3.826387 1.505077 4.312338 0.000000 7.733116 5.511427 3.718085 1.415760 1.386334 2.432355 2.517345 0.000000 9.831512 3.616631 2.818104 1.459738 3.793795 2.476951 5.044273 2.527211 0.000000 6.774695 5.941307 3.698426 2.824723 1.419572 2.422685 2.524242 2.426185 4.283756 0.000000 7.773019 4.702582 2.443588 2.466683 2.431520 1.423499 3.796960 2.809531 3.789708 1.378501 0.000000 4.505403 8.565173 6.445178 4.787693 2.505436 5.085900 1.506238 3.594777 6.037751 3.066246 4.362888 0.000000 10.790464 2.404439 2.444350 2.442207 4.884408 2.824052 6.244484 3.749899 1.358421 5.076860 4.247538 7.178290 0.000000 10.843949 1.216725 1.437479 2.885734 5.135152 2.492925 6.612697 4.300903 2.474074 4.915112 3.782590 7.437382 1.454463 0.000000 10.160056 4.880784 4.310587 2.548047 4.350401 3.838102 5.279421 2.964104 1.492562 5.207694 5.014638 6.322288 2.477213 3.840543 0.000000 3.989199 8.412050 6.418384 4.829800 3.025261 5.156344 2.523001 3.798795 5.951208 3.545223 4.598823 1.405291 7.034185 7.317152 6.211793 0.000000 3.990592 9.704505 7.512125 6.032858 3.642100 6.175331 2.522382 4.864914 7.342167 3.903388 5.238915 1.403300 8.453225 8.610590 7.663611 2.429161 0.000000 2.696748 9.422292 7.456444 6.088437 4.351837 6.281409 3.808426 5.154756 7.187324 4.637639 5.620563 2.430958 8.195427 8.391205 7.467972 1.395672 2.808437 0.000000 2.695875 10.600320 8.423395 7.087635 4.805183 7.148077 3.809238 5.989801 8.383214 4.920328 6.160196 2.430434 9.449744 9.548053 8.720717 2.807435 1.397765 2.442690 0.000000 1.726333 10.453499 8.379037 7.089024 5.067458 7.173150 4.285185 6.086113 8.294105 5.206999 6.305667 2.779070 9.314778 9.430177 8.613523 2.403235 2.404058 1.397502 1.395840 0.000000 6.441855 8.124629 6.214207 4.036853 2.169052 4.835424 1.112993 2.622429 5.017695 3.455136 4.599008 2.139387 6.319688 6.918498 4.930221 2.883482 3.160313 4.170803 4.368663 4.749137 0.000000 6.494863 8.248788 6.149089 4.416245 2.141109 4.776851 1.112957 3.195877 5.651968 2.841596 4.128844 2.169278 6.810016 7.106791 5.921192 3.447012 2.617491 4.599155 4.013091 4.798440 1.761002 0.000000 7.983199 6.155149 4.599120 2.164994 2.148018 3.419500 2.725408 1.090641 2.751568 3.416855 3.900161 3.842244 4.099894 4.941348 2.591394 4.004467 5.138153 5.368690 6.265855 6.338102 2.359075 3.433197 0.000000 6.222548 6.847231 4.587514 3.916624 2.170935 3.418917 2.710150 3.407608 5.375788 1.092067 2.147315 2.884996 6.145080 5.887442 6.270417 3.542094 3.345818 4.428038 4.273786 4.719365 3.792877 2.799428 4.308200 0.000000 8.057488 4.807922 2.674086 3.449372 3.422318 2.179897 4.670431 3.898122 4.655490 2.146989 1.088601 5.066358 4.878040 4.110465 5.975547 5.291870 5.760912 6.147082 6.559540 6.714138 5.562872 4.896076 4.988754 2.482004 0.000000 9.985383 2.461955 1.022957 3.363518 4.794002 2.103111 6.274534 4.532287 3.840948 4.005078 2.634573 6.893575 3.370572 2.116347 5.333474 6.885320 7.844127 7.821088 8.683722 8.655020 6.899055 6.638368 5.486383 4.720795 2.427697 0.000000 11.714794 2.656765 3.407780 3.453766 5.884536 3.913463 7.186948 4.670603 2.150981 6.154932 5.336674 8.138458 1.091098 2.148764 2.727955 7.943328 9.442428 9.091686 10.435620 10.258272 7.158380 7.762900 4.850738 7.228378 5.938511 4.242818 0.000000 10.317810 5.548863 4.819252 2.861169 4.263453 4.192922 5.016716 2.945450 2.154141 5.248920 5.229384 6.226541 3.208462 4.488035 1.100431 6.334514 7.495263 7.661323 8.652281 8.702030 4.563711 5.505623 2.388901 6.264775 6.229969 5.824086 3.491434 0.000000 11.146454 4.918447 4.848846 3.486598 5.440465 4.643979 6.375657 4.054717 2.168227 6.239005 5.922934 7.403869 2.611370 4.065737 1.100328 7.232850 8.753519 8.449748 9.791311 9.635631 5.989617 7.005533 3.673678 7.314662 6.820279 5.850811 2.393778 1.764938 0.000000 9.477187 5.550013 4.819749 2.861018 4.264146 4.193019 5.024158 2.944628 2.154385 5.248964 5.229138 5.887458 3.209299 4.488908 1.100366 5.601018 7.265980 6.785568 8.222166 7.992977 4.576710 5.813554 2.386120 6.262901 6.228859 5.824283 3.492491 1.777191 1.764881 0.000000 4.852651 7.665000 5.813735 4.131791 2.819117 4.609421 2.725239 3.211222 5.106302 3.498216 4.335833 2.164503 6.180349 6.564344 5.315244 1.090298 3.416284 2.156170 3.897708 3.394628 2.892947 3.802141 3.352646 3.809702 5.131242 6.378200 7.034814 5.554267 6.293923 4.640338 0.000000 4.847948 10.028791 7.813160 6.358018 3.916322 6.473544 2.733426 5.179320 7.686485 4.131793 5.487430 2.167178 8.799372 8.938159 8.011697 3.418965 1.089179 3.897610 2.152262 3.390938 3.374443 2.360129 5.454339 3.491458 5.972717 8.121350 9.797795 7.714402 9.108671 7.727620 4.319463 0.000000 2.846615 9.544124 7.722695 6.457308 5.045956 6.657280 4.687127 5.661233 7.428461 5.314820 6.125287 3.422684 8.361237 8.565068 7.683503 2.165587 3.898340 1.089946 3.427202 2.165669 4.958932 5.568067 5.841728 5.211037 6.624141 8.085958 9.196202 8.005597 8.591151 6.915691 2.494198 4.987499 0.000000 2.846668 11.525226 9.317352 8.061455 5.727212 8.056911 4.687277 6.964766 9.387370 5.746952 6.983575 3.421306 10.443579 10.492037 9.742065 3.897196 2.166444 3.427659 1.089795 2.164567 5.250424 4.696871 7.251403 4.978028 7.291043 9.517483 11.445545 9.626884 10.821019 9.271670 4.987474 2.486765 4.322884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7782602 0.1160600 0.1127157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.96269 -9.93972 -9.92746 -9.92356 -9.92067 -9.91947 -9.91945 -9.91922 -9.91757 -9.91651 -9.91550 -9.91529 -9.91437 -9.91079 -9.90560 -9.18852 -7.01375 -7.00044 -6.99987 -0.97159 -0.87429 -0.83310 -0.79942 -0.78109 -0.76578 -0.72271 -0.69766 -0.69152 -0.67627 -0.66592 -0.62273 -0.58653 -0.57232 -0.56327 -0.55877 -0.53607 -0.50467 -0.49413 -0.46852 -0.45588 -0.44181 -0.42758 -0.42292 -0.41885 -0.40735 -0.40364 -0.39568 -0.39216 -0.38554 -0.38173 -0.37176 -0.36396 -0.35547 -0.35298 -0.34554 -0.34198 -0.33231 -0.32451 -0.31680 -0.30807 -0.29404 -0.28088 -0.27290 -0.27131 -0.24451 -0.22837 -0.21771 -0.20706 -0.19381</array>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.2161 6.3663 54.9101 56.8091 14.7093 122.1721 38.2489 3.7460 12.7647 -34.2134</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12023.0506 -933.1078 -1120.1859 153.8284 16.1768 335.7979 72.0030 -285.9464 81.0596 -1702.8977 -2066.2033 -315.8542 14.4432 -111.7622 145.9355</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="-6.619461"
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                                 z3="-1.881982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.722951"
                                 y3="-0.068016"
                                 z3="-1.606377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.537035"
                                 y3="0.635942"
                                 z3="-1.190839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.115479"
                                 y3="-0.432051"
                                 z3="0.478957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.189036"
                                 y3="0.409579"
                                 z3="0.836246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.309262"
                                 y3="0.567608"
                                 z3="-0.530663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.514871"
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                                 z3="1.591185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.855181"
                                 y3="-0.48264"
                                 z3="1.141173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.219422"
                                 y3="-1.346433"
                                 z3="0.778697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.032828"
                                 y3="1.389125"
                                 z3="-0.176191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.25956"
                                 y3="1.47122"
                                 z3="-0.849661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.762433"
                                 y3="0.322301"
                                 z3="0.708858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.410632"
                                 y3="-1.223044"
                                 z3="0.087984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.6446"
                                 y3="-0.214194"
                                 z3="-0.949287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.049994"
                                 y3="-2.415186"
                                 z3="1.839149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.850149"
                                 y3="-0.566229"
                                 z3="-0.394298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.876849"
                                 y3="1.148353"
                                 z3="0.997853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.017216"
                                 y3="-0.637685"
                                 z3="-1.185346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.055351"
                                 y3="1.093906"
                                 z3="0.218235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.106013"
                                 y3="0.196592"
                                 z3="-0.864036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.511419"
                                 y3="-0.528934"
                                 z3="2.252469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.588145"
                                 y3="1.238416"
                                 z3="2.26393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.695374"
                                 y3="-1.241156"
                                 z3="1.916102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.773163"
                                 y3="2.085428"
                                 z3="-0.435104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.414805"
                                 y3="2.231427"
                                 z3="-1.624585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.683974"
                                 y3="1.346897"
                                 z3="-1.914363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.255506"
                                 y3="-1.888454"
                                 z3="0.287346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.825568"
                                 y3="-1.969304"
                                 z3="2.826675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.965419"
                                 y3="-3.020277"
                                 z3="1.938898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.214536"
                                 y3="-3.097193"
                                 z3="1.592121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.995443"
                                 y3="-1.205259"
                                 z3="-0.644131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.831635"
                                 y3="1.84609"
                                 z3="1.842789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.078962"
                                 y3="-1.325967"
                                 z3="-2.033375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.910783"
                                 y3="1.735695"
                                 z3="0.447874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.64099999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14ClNO/c1-11-8-17(20)19-16-7-4-13(10-15(11)16)9-12-2-5-14(18)6-3-12/h2-8,10,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,10,18,19,11,13,7,8,9,12,5,20,4,6,14,1,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34ClO1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4s5;s4;s5;s6s10;s7;s9;s2s3s13;s9;s12;s12;s16;s17;s1s18s19;s7;s7;s8;s10;s11;s3;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 12.346840 0.000000 10.193324 2.333764 0.000000 9.064882 4.182701 2.439190 0.000000 6.987569 6.414522 4.247814 2.479272 0.000000 9.041755 3.635168 1.395683 1.433946 2.852176 0.000000 6.179016 7.924278 5.773840 3.878762 1.526489 4.378251 0.000000 8.084954 5.605009 3.725835 1.424585 1.406920 2.452021 2.555527 0.000000 10.296482 3.686541 2.812429 1.464454 3.834641 2.491257 5.097807 2.543061 0.000000 6.984768 6.045345 3.725086 2.843121 1.426101 2.445955 2.564536 2.432122 4.306909 0.000000 8.061327 4.781602 2.449691 2.473917 2.463290 1.421319 3.858583 2.818601 3.798917 1.401847 0.000000 4.651047 8.804226 6.587149 4.941248 2.578026 5.226727 1.528523 3.731214 6.210647 3.120082 4.463791 0.000000 11.284198 2.434570 2.419585 2.458914 4.937844 2.829296 6.314994 3.781355 1.382495 5.104742 4.250588 7.363861 0.000000 11.307392 1.271210 1.416961 2.912695 5.190497 2.498052 6.687561 4.336103 2.509786 4.943355 3.782729 7.609298 1.465760 0.000000 10.665139 4.952328 4.327518 2.579974 4.413211 3.880947 5.348317 3.006511 1.515090 5.257154 5.053662 6.523474 2.517760 3.893907 0.000000 4.109075 8.672680 6.547962 5.043614 3.089977 5.284288 2.565957 4.011749 6.230916 3.490348 4.609584 1.419201 7.306363 7.523510 6.574087 0.000000 4.109007 10.020865 7.747169 6.218917 3.764554 6.398562 2.559597 5.007274 7.525227 4.089245 5.468113 1.416970 8.667972 8.846637 7.835034 2.435567 0.000000 2.796957 9.765892 7.660866 6.357841 4.454049 6.473459 3.868778 5.401573 7.531847 4.639958 5.692499 2.466589 8.543574 8.675375 7.890028 1.411704 2.824180 0.000000 2.795769 10.993228 8.719193 7.336029 4.952904 7.421278 3.867522 6.186412 8.645301 5.111975 6.415674 2.468513 9.746285 9.857144 8.979850 2.827395 1.414084 2.458896 0.000000 1.825776 10.857603 8.660376 7.372162 5.207012 7.432031 4.353311 6.325982 8.625100 5.320051 6.491949 2.825272 9.668932 9.759635 8.980482 2.427236 2.425556 1.408807 1.406787 0.000000 6.603027 8.212140 6.220948 4.038456 2.152949 4.852405 1.108417 2.614941 5.022068 3.458618 4.615426 2.161568 6.343302 6.945997 4.953309 2.966306 3.159528 4.255517 4.396723 4.812494 0.000000 6.615558 8.374853 6.210144 4.437728 2.163968 4.842470 1.108380 3.192563 5.656860 2.933336 4.225882 2.153246 6.839508 7.161142 5.919593 3.451894 2.617103 4.617104 4.028308 4.821303 1.769051 0.000000 8.352869 6.249852 4.609948 2.176404 2.161757 3.444259 2.748888 1.096084 2.770486 3.425643 3.914682 3.982244 4.140711 4.986130 2.632206 4.285348 5.240053 5.673769 6.434757 6.591841 2.343147 3.388764 0.000000 6.336930 6.943248 4.609768 3.939221 2.183119 3.437187 2.762425 3.425073 5.402936 1.096127 2.163579 2.893866 6.171819 5.908029 6.328055 3.368504 3.544622 4.301406 4.443771 4.746079 3.821382 2.943877 4.330234 0.000000 8.312430 4.883430 2.690273 3.465537 3.456462 2.182891 4.735415 3.915195 4.672631 2.171907 1.096596 5.151605 4.882750 4.107148 6.021819 5.246933 6.004318 6.158863 6.822965 6.873140 5.586943 5.012418 5.011275 2.494671 0.000000 10.376912 2.500851 1.024956 3.369393 4.841965 2.100417 6.347411 4.548140 3.836978 4.043995 2.650817 7.034718 3.337967 2.071515 5.352013 6.976060 8.104719 7.986136 8.999321 8.926940 6.919057 6.727938 5.504744 4.753915 2.452650 0.000000 12.236551 2.668087 3.392749 3.466640 5.935089 3.921955 7.252328 4.697680 2.163527 6.183345 5.343012 8.327812 1.093767 2.169243 2.747693 8.241029 9.650229 9.471885 10.733732 10.631753 7.176439 7.779445 4.885350 7.256619 5.948099 4.217194 0.000000 10.757454 5.626870 4.840858 2.894676 4.325358 4.239600 5.078810 2.988897 2.176534 5.300532 5.273047 6.400184 3.251116 4.543917 1.106519 6.675106 7.614904 8.043209 8.848508 9.012348 4.605847 5.485162 2.428388 6.326999 6.280931 5.849058 3.515583 0.000000 11.681887 4.936977 4.831842 3.500374 5.499023 4.659882 6.448631 4.092621 2.168948 6.275484 5.938963 7.612478 2.618041 4.083749 1.101856 7.610396 8.931081 8.897196 10.062876 10.024747 6.025020 7.006011 3.722766 7.359230 6.839915 5.830869 2.381800 1.786604 0.000000 10.021215 5.631632 4.840472 2.889971 4.318096 4.236266 5.085749 2.981123 2.176377 5.292809 5.267322 6.102731 3.255411 4.547049 1.106412 6.000223 7.448677 7.252464 8.503184 8.394770 4.573266 5.805964 2.420267 6.316293 6.275425 5.848471 3.522922 1.780342 1.786550 0.000000 4.965475 7.860843 5.856384 4.331150 2.839423 4.656868 2.771194 3.440283 5.407327 3.326211 4.219103 2.179975 6.447799 6.720529 5.752134 1.096037 3.431514 2.168552 3.923375 3.418946 3.013634 3.820243 3.714374 3.516572 4.939827 6.354744 7.342388 5.989357 6.745236 5.128758 0.000000 4.964255 10.336859 8.060066 6.512921 4.042922 6.706595 2.763579 5.280293 7.812931 4.383968 5.771489 2.179662 8.968495 9.158986 8.094153 3.433243 1.096722 3.920865 2.168510 3.416399 3.345442 2.362176 5.479988 3.821038 6.300500 8.417231 9.946977 7.735865 9.191562 7.813775 4.343628 0.000000 2.924447 9.891525 7.909638 6.744035 5.135987 6.830313 4.749372 5.927455 7.821418 5.265707 6.142089 3.459751 8.751227 8.860690 8.185650 2.184893 3.918093 1.093937 3.446574 2.177240 5.059249 5.589907 6.196761 5.012025 6.557716 8.211063 9.635062 8.467969 9.130263 7.475933 2.507114 5.014755 0.000000 2.925456 11.950610 9.651741 8.313902 5.886238 8.360090 4.745743 7.154015 9.642074 5.986324 7.291595 3.460910 10.743150 10.824520 9.973013 3.921172 2.187312 3.447599 1.093797 2.176603 5.266831 4.714927 7.393148 5.224663 7.629225 9.888918 11.740793 9.783124 11.062630 9.522968 5.017128 2.506158 4.345796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8195762 0.1083788 0.1041949</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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 59114 LenC2= 9765 LenP2D= 31551.</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= 236 RedAO= T EigKep= 4.18D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34.</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">-1244.76977607612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.72647494476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043301131356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.99862707584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272152131076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.98277864592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015848429915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.11307973615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130301090227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14056628569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027486549537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14274345495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002177169266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14311186425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368409295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14313312396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021259718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321345052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080326557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321235999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001090527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321460296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002242963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321483312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321503656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321504290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321504318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321504319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.14321504324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1245.14321504</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">1.240831121471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.867328772943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.907268339047e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   939524096 MDV=   548272998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272998 LenY=   548216861</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=  27966 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">-9.64185627e-01 9.22909245e-02 1.24006902e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036873035 -0.004247780 -0.027720354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070563835 0.000736111 -0.037693307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013305723 -0.013796724 0.018202983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985319 -0.004986362 0.001074917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006002313 0.002682640 0.004042710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005846423 0.011886442 -0.012787895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000324489 0.000509043 0.015467817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006767430 -0.005329321 0.000879526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013114800 0.001440185 0.005606019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011052275 0.000627684 0.005289258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012920518 -0.002200108 -0.004957418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002480381 0.004247440 0.007553858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015198825 0.000886965 -0.008676978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056985289 0.014755085 0.017902821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001273969 -0.010143075 0.007728809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004092946 -0.003021414 -0.000274170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166474 0.002337988 0.002052388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002295265 -0.006022100 -0.003641539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004937892 0.005672481 0.001991436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017447509 0.002412262 0.013565209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003566220 0.000970215 -0.002629793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003183703 -0.001426137 -0.003127542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001284712 -0.001640831 0.002356771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872061 0.001818002 -0.000719651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001596710 0.003647456 -0.003637582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507255 -0.001358930 -0.000700524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000688850 -0.001740369 0.001089331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002493133 0.001422644 0.003424377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002616566 0.000608838 -0.001925004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004273948 -0.001372187 0.000041415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002939818 -0.002024259 -0.000388018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000882964 0.003047922 0.003430167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000952435 -0.001881376 -0.002204890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002848522 0.001481571 -0.000615149</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070563835</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012429840</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">-1245.15775224753</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15776716361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014916089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15776711085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15776721162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15776722156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15776722625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15776722633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15776722636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15776722630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000058</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">-1245.15776723</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">1.239884675613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.814630830407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.881390800258e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   939524096 MDV=   548272998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272998 LenY=   548216861</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=  27966 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="236">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V 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="236">-100.705716 -18.729293 -14.051605 -10.003569 -9.973601 -9.972990 -9.945463 -9.935083 -9.932899 -9.929817 -9.927790 -9.927263 -9.926056 -9.924628 -9.924245 -9.922991 -9.922707 -9.922563 -9.916077 -9.910308 -9.184732 -7.010461 -6.996786 -6.996447 -0.946304 -0.877850 -0.815889 -0.796460 -0.772282 -0.761209 -0.722912 -0.696480 -0.689549 -0.681166 -0.663737 -0.629149 -0.586956 -0.573218 -0.565954 -0.563115 -0.538032 -0.508112 -0.493682 -0.466001 -0.456706 -0.439798 -0.426616 -0.422371 -0.418477 -0.406051 -0.405422 -0.395785 -0.390559 -0.382662 -0.380368 -0.373794 -0.363570 -0.355098 -0.353722 -0.342852 -0.338227 -0.332309 -0.324798 -0.317887 -0.312987 -0.290272 -0.282825 -0.271798 -0.269968 -0.245642 -0.228226 -0.223456 -0.203744 -0.197814 -0.090655 -0.057891 -0.054252 -0.048212 -0.031999 -0.017968 0.034813 0.055897 0.068185 0.075595 0.090056 0.091715 0.096722 0.106500 0.109858 0.122982 0.128959 0.131183 0.135592 0.140065 0.144876 0.150229 0.153847 0.157483 0.159835 0.160492 0.177517 0.187840 0.191249 0.194885 0.205984 0.218189 0.233423 0.234777 0.243002 0.252649 0.258248 0.263532 0.266777 0.271943 0.280049 0.288481 0.291289 0.298098 0.302265 0.310543 0.312176 0.317186 0.326764 0.331666 0.341239 0.342719 0.344740 0.347282 0.351098 0.359872 0.372339 0.380516 0.386473 0.391118 0.391818 0.397561 0.403444 0.406724 0.407349 0.410585 0.423990 0.426391 0.429742 0.435183 0.444072 0.453206 0.466983 0.472394 0.490510 0.496421 0.507888 0.517365 0.526505 0.534153 0.555073 0.567847 0.580164 0.597466 0.606820 0.611334 0.624754 0.632191 0.635477 0.643483 0.658124 0.678701 0.686069 0.713061 0.720223 0.742001 0.752994 0.777460 0.783746 0.787652 0.796400 0.812764 0.839448 0.855205 0.866768 0.878300 0.883450 0.913749 0.924248 0.949904 0.953124 0.963067 0.972097 0.986648 0.999962 1.017357 1.030002 1.042808 1.058242 1.064423 1.076340 1.087656 1.122916 1.136029 1.140265 1.172989 1.188196 1.194750 1.224570 1.313114 1.328946 1.352910 1.366880 1.387526 1.429563 1.451079 1.454586 1.717255 5.872148 5.902827 5.907682 8.798242 22.252141 22.325842 22.465493 22.506518 22.517501 22.557091 22.568935 22.603772 22.612051 22.618291 22.663918 22.671571 22.688524 22.725742 22.738296 22.762212 22.785281 31.487092 41.577646 217.699093</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="236">137.016902 29.117713 22.043899 15.957256 15.954414 15.956662 15.955569 15.952731 15.955800 15.954957 15.954780 15.954802 15.954183 15.954836 15.954464 15.953055 15.954495 15.955792 15.953223 15.955532 21.398080 20.479117 20.497502 20.497535 2.352517 2.125441 1.815942 1.624274 2.052200 1.658794 1.762427 1.613721 1.646284 1.919579 1.439517 1.773785 1.509658 1.504528 1.574616 1.627830 1.502158 1.282726 1.443335 1.404823 1.420107 1.297332 1.482394 1.305400 1.287848 1.036770 1.279752 1.187790 1.517017 1.342660 1.231106 1.298049 1.523810 1.290211 1.313680 1.694236 1.328725 1.645536 1.525414 1.496523 1.534073 1.730951 1.333139 2.353562 1.384971 1.142225 1.247635 1.648541 2.389251 1.756173 1.543833 1.381148 1.551211 1.614599 1.613849 2.646206 1.853993 1.286129 1.343198 1.363546 1.231504 1.219434 1.312734 1.154836 1.776052 1.207714 1.204978 1.250310 1.340816 1.175154 1.441644 1.543753 1.340279 1.334719 1.350947 1.245740 1.697710 1.469163 1.058323 1.130610 1.131445 1.112842 1.315111 1.214921 1.228536 1.643569 1.419308 1.266277 1.899233 1.329258 1.679234 1.483662 1.413331 1.663863 1.739147 1.578959 1.943940 1.931458 1.444918 1.846465 1.681874 1.945029 1.887096 1.647004 1.680459 1.623450 1.955929 2.048390 1.828106 2.152185 2.142754 1.543886 2.047152 1.667788 1.840866 1.943107 1.740356 1.918564 1.828134 1.755513 2.031577 1.844014 2.604275 1.963099 2.352709 2.136944 2.575980 2.024057 2.586447 2.331802 1.885680 2.354770 2.236403 2.381347 3.027528 2.956492 2.831297 2.607626 2.052095 2.827958 2.527225 2.509309 3.193536 2.230060 2.411562 2.574901 2.309779 2.648453 2.894080 2.438022 2.169967 2.701975 2.464824 2.700871 2.636912 2.703140 2.664315 2.921539 2.864815 2.991039 2.953779 2.898527 2.938624 2.969091 2.995452 2.901301 2.892498 3.071888 2.802748 2.643442 2.904296 3.085728 2.826193 2.921276 2.820279 2.602386 2.933242 2.693234 2.815686 2.825675 2.812312 2.847009 2.844901 2.824389 3.333947 3.057158 3.159570 5.214665 16.519406 16.515707 16.580455 34.856636 57.410263 57.406896 57.408428 57.409025 57.404554 57.408132 57.411266 57.403442 57.394487 57.398307 57.403662 57.391059 57.395428 57.398685 57.391651 57.382449 57.383503 80.073406 105.842756 561.912111</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.239884675613D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3236.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T18:20:22.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.013119 -0.229917 -0.447347 0.218268 0.570488 0.282269 -0.767084 -0.661119 0.411287 -0.362379 -0.410399 0.549841 -0.489427 0.073521 -0.831519 -0.364840 -0.456828 -0.211485 -0.201126 -0.166402 0.232544 0.227150 0.258093 0.249280 0.236601 0.323845 0.253949 0.240236 0.242949 0.238527 0.249673 0.244350 0.255071 0.255048</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="69">-9.97299 -9.94546 -9.93508 -9.93290 -9.92982 -9.92779 -9.92726 -9.92606 -9.92463 -9.92424 -9.92299 -9.92271 -9.92256 -9.91608 -9.91031 -9.18473 -7.01046 -6.99679 -6.99645 -0.94630 -0.87785 -0.81589 -0.79646 -0.77228 -0.76121 -0.72291 -0.69648 -0.68955 -0.68117 -0.66374 -0.62915 -0.58696 -0.57322 -0.56595 -0.56312 -0.53803 -0.50811 -0.49368 -0.46600 -0.45671 -0.43980 -0.42662 -0.42237 -0.41848 -0.40605 -0.40542 -0.39578 -0.39056 -0.38266 -0.38037 -0.37379 -0.36357 -0.35510 -0.35372 -0.34285 -0.33823 -0.33231 -0.32480 -0.31789 -0.31299 -0.29027 -0.28283 -0.27180 -0.26997 -0.24564 -0.22823 -0.22346 -0.20374 -0.19781</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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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">9   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">10  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">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>
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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>
                           <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>
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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>
                           <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">15  C  1S</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">6PY</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">6PY</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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="236">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">0.74383 1.22402 0.97455 1.01047 1.08737 0.92823 1.78840 1.80284 1.79632 0.22850 0.22760 0.22802 0.73985 0.92131 0.83915 0.69307 0.97601 0.84909 1.13252 0.85918 0.97246 0.86241 1.07003 1.19867 1.10506 0.28172 0.42325 0.36026 1.15917 0.83105 0.82818 0.75338 0.99582 1.05538 1.06512 0.09685 0.31211 0.31684 1.17428 0.81381 0.74592 0.48313 0.91027 0.86178 0.85817 -0.04412 -0.02919 0.00395 1.17437 0.81395 0.75122 0.40433 0.88813 0.85707 0.84284 -0.09158 -0.13274 -0.04456 1.17436 0.81386 0.76192 0.35314 0.84172 0.89129 0.84760 -0.01227 -0.00585 0.04856 1.17421 0.81410 0.71798 0.73883 0.86222 0.94015 0.89424 0.10326 0.30658 0.17571 1.17435 0.81386 0.74489 0.62479 0.90088 0.86949 0.85281 0.18451 0.23511 0.24026 1.17445 0.81389 0.76199 0.37118 0.90274 0.83122 0.82590 -0.10251 -0.01101 0.05307 1.17439 0.81399 0.75211 0.57291 0.91488 0.85724 0.83794 0.12479 0.18312 0.13521 1.17432 0.81409 0.74534 0.54862 0.89950 0.86669 0.86882 0.09455 0.17102 0.21851 1.17441 0.81401 0.75564 0.39264 0.88381 0.83726 0.85514 -0.09037 -0.05361 -0.08928 1.17436 0.81400 0.75032 0.57718 0.92624 0.86002 0.83880 0.11873 0.23094 0.16638 1.17452 0.81406 0.79085 0.22597 0.82470 0.83100 0.84153 0.07684 0.20263 0.16453 1.17418 0.81429 0.72237 0.73873 0.94070 0.89691 0.89930 0.25635 0.18581 0.18415 1.17438 0.81402 0.75215 0.55748 0.91037 0.84353 0.85918 0.14471 0.20654 0.10589 1.17440 0.81405 0.75209 0.56065 0.89092 0.84931 0.87088 0.08741 0.21900 0.22374 1.17438 0.81408 0.75343 0.52493 0.88267 0.84856 0.88528 -0.03092 0.15901 0.19760 1.17438 0.81409 0.75299 0.52376 0.91961 0.84647 0.85016 0.14883 0.13894 0.03437 1.17451 0.81399 0.75050 0.65315 0.79436 0.89137 0.84432 0.00149 0.11891 0.07616 0.51042 0.25588 0.51026 0.26037 0.51728 0.23220 0.51425 0.23652 0.51381 0.25250 0.48868 0.18348 0.51077 0.23822 0.50690 0.25532 0.51025 0.24943 0.50708 0.25625 0.51399 0.23739 0.51533 0.24574 0.51156 0.23294 0.51168 0.23271</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.058633 -0.265570 -0.413906 0.222005 0.536975 0.285687 -0.727287 -0.640941 0.379089 -0.366579 -0.401452 0.520357 -0.456976 0.053363 -0.812783 -0.368243 -0.442452 -0.209037 -0.203599 -0.118773 0.233703 0.229363 0.250520 0.249229 0.233690 0.327833 0.251009 0.237773 0.240316 0.236667 0.248624 0.238921 0.255501 0.255609</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">-9.98755909e-01 8.13105260e-02 1.31295071e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5386 0.2067 3.3372</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1981</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-171.1064 -113.2634 -120.9228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1158 4.9392 -4.2610</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-36.0089 21.8342 14.1747 -5.1158 4.9392 -4.2610</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.1237 -0.7821 53.4502 62.5463 10.6964 141.7950 41.0874 1.6685 14.6468 -40.2333</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13391.1681 -868.8599 -1142.1499 248.9977 -39.2701 428.7955 101.5837 -319.0449 114.4862 -1856.2811 -2209.0622 -304.7520 37.8416 -122.5502 175.4017</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1245.1577672</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.762E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.449E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-26.77172,16.2331745,10.5385454,-3.8034442,3.6721597,-3.1679819</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9987559 0.0813105 1.3129507</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="-6.61946099"
                        y3="0.11463587"
                        z3="-1.88198243">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025089 0.000002312 -0.000017591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009300 -0.000003710 0.000005867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026411 0.000024148 -0.000034223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007480 0.000012901 -0.000009823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004599 0.000008595 -0.000009412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000038870 -0.000010978 0.000029363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004905 -0.000005189 -0.000010475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005127 -0.000009138 0.000005466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031805 -0.000012181 -0.000002400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014506 -0.000003533 0.000009622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018315 0.000002353 -0.000004805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022025 0.000002898 -0.000008897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018502 -0.000011305 0.000012518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014029 -0.000005868 0.000005208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013864 0.000022647 -0.000018867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014552 -0.000001885 0.000006612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000024497 0.000004056 0.000014045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000021731 -0.000005626 -0.000024173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000036777 0.000003843 -0.000020643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000056318 0.000007946 0.000044632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001820 -0.000000664 0.000005821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002579 -0.000005412 0.000011431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002422 0.000001127 -0.000004592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003000 0.000000892 0.000003846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002688 0.000000700 0.000005283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005978 -0.000001967 0.000008185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002654 0.000006829 -0.000010913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004067 -0.000008213 -0.000002198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000968 -0.000008979 0.000002616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004630 -0.000007101 -0.000003424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000370 0.000003476 0.000004907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001680 -0.000006388 0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001640 0.000007826 0.000003670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004859 -0.000004412 0.000002498</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.72295086"
                        y3="-0.06801568"
                        z3="-1.60637691"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.53703543"
                        y3="0.63594163"
                        z3="-1.19083917"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.11547934"
                        y3="-0.43205106"
                        z3="0.47895665"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18903643"
                        y3="0.40957855"
                        z3="0.83624604"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.30926193"
                        y3="0.56760753"
                        z3="-0.53066314"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.51487053"
                        y3="0.36060495"
                        z3="1.59118525"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.855181"
                        y3="-0.4826395"
                        z3="1.14117334"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21942165"
                        y3="-1.34643254"
                        z3="0.77869674"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03282756"
                        y3="1.38912499"
                        z3="-0.17619121"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.25956048"
                        y3="1.47122028"
                        z3="-0.84966091"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.76243336"
                        y3="0.3223009"
                        z3="0.70885763"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.41063247"
                        y3="-1.22304449"
                        z3="0.08798419"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.64460018"
                        y3="-0.21419374"
                        z3="-0.94928725"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.04999442"
                        y3="-2.41518561"
                        z3="1.83914906"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.85014866"
                        y3="-0.56622854"
                        z3="-0.39429842"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.87684932"
                        y3="1.14835295"
                        z3="0.99785257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0172162"
                        y3="-0.63768536"
                        z3="-1.18534591"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.05535097"
                        y3="1.09390578"
                        z3="0.21823497"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.1060128"
                        y3="0.1965925"
                        z3="-0.86403609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.51141885"
                        y3="-0.52893366"
                        z3="2.25246949"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.58814533"
                        y3="1.23841574"
                        z3="2.26393038"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.69537365"
                        y3="-1.24115569"
                        z3="1.91610164"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.77316309"
                        y3="2.08542807"
                        z3="-0.43510438"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.41480497"
                        y3="2.23142662"
                        z3="-1.62458531"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.68397447"
                        y3="1.34689683"
                        z3="-1.91436284"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.25550563"
                        y3="-1.88845426"
                        z3="0.28734591"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.82556759"
                        y3="-1.96930358"
                        z3="2.82667453"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.96541892"
                        y3="-3.02027701"
                        z3="1.9388978"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.21453613"
                        y3="-3.09719344"
                        z3="1.5921206"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.99544313"
                        y3="-1.20525893"
                        z3="-0.64413097"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.83163528"
                        y3="1.84609001"
                        z3="1.84278918"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.0789621"
                        y3="-1.32596738"
                        z3="-2.03337515"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.91078264"
                        y3="1.73569528"
                        z3="0.44787413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.64099999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14ClNO/c1-11-8-17(20)19-16-7-4-13(10-15(11)16)9-12-2-5-14(18)6-3-12/h2-8,10,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,10,18,19,11,13,7,8,9,12,5,20,4,6,14,1,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34ClO1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4s5;s4;s5;s6s10;s7;s9;s2s3s13;s9;s12;s12;s16;s17;s1s18s19;s7;s7;s8;s10;s11;s3;s13;s15;s15;s15;s16;s17;s18;s19;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269140</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14ClNO)]</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="-6.61946"
                        y3="0.11464"
                        z3="-1.88198"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.72295"
                        y3="-0.06802"
                        z3="-1.60638"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.53704"
                        y3="0.63594"
                        z3="-1.19084"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.11548"
                        y3="-0.43205"
                        z3="0.47896"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18904"
                        y3="0.40958"
                        z3="0.83625"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.30926"
                        y3="0.56761"
                        z3="-0.53066"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.51487"
                        y3="0.36061"
                        z3="1.59119"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.85518"
                        y3="-0.48264"
                        z3="1.14117"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21942"
                        y3="-1.34643"
                        z3="0.7787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03283"
                        y3="1.38913"
                        z3="-0.17619"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.25956"
                        y3="1.47122"
                        z3="-0.84966"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.76243"
                        y3="0.3223"
                        z3="0.70886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.41063"
                        y3="-1.22304"
                        z3="0.08798"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.6446"
                        y3="-0.21419"
                        z3="-0.94929"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.04999"
                        y3="-2.41519"
                        z3="1.83915"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.85015"
                        y3="-0.56623"
                        z3="-0.3943"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.87685"
                        y3="1.14835"
                        z3="0.99785"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.01722"
                        y3="-0.63769"
                        z3="-1.18535"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.05535"
                        y3="1.09391"
                        z3="0.21824"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.10601"
                        y3="0.19659"
                        z3="-0.86404"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.51142"
                        y3="-0.52893"
                        z3="2.25247"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.58815"
                        y3="1.23842"
                        z3="2.26393"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.69537"
                        y3="-1.24116"
                        z3="1.9161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.77316"
                        y3="2.08543"
                        z3="-0.4351"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.41481"
                        y3="2.23143"
                        z3="-1.62459"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.68397"
                        y3="1.3469"
                        z3="-1.91436"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.25551"
                        y3="-1.88845"
                        z3="0.28735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.82557"
                        y3="-1.9693"
                        z3="2.82668"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.96542"
                        y3="-3.02028"
                        z3="1.9389"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.21454"
                        y3="-3.09719"
                        z3="1.59212"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.99544"
                        y3="-1.20526"
                        z3="-0.64413"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.83164"
                        y3="1.84609"
                        z3="1.84279"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.07896"
                        y3="-1.32597"
                        z3="-2.03337"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.91078"
                        y3="1.7357"
                        z3="0.44787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C17H14ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.64099999999985</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/C17H14ClNO/c1-11-8-17(20)19-16-7-4-13(10-15(11)16)9-12-2-5-14(18)6-3-12/h2-8,10,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,10,18,19,11,13,7,8,9,12,5,20,4,6,14,1,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34ClO1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4s5;s4;s5;s6s10;s7;s9;s2s3s13;s9;s12;s12;s16;s17;s1s18s19;s7;s7;s8;s10;s11;s3;s13;s15;s15;s15;s16;s17;s18;s19;/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-16707.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=000269140-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">000269140</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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">0.000215 0.000052 0.025071 0.006335</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.107628e-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">1448.1975965492</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-6.619461"
                                 y3="0.114636"
                                 z3="-1.881982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.722951"
                                 y3="-0.068016"
                                 z3="-1.606377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.537035"
                                 y3="0.635942"
                                 z3="-1.190839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.115479"
                                 y3="-0.432051"
                                 z3="0.478957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.189036"
                                 y3="0.409579"
                                 z3="0.836246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.309262"
                                 y3="0.567608"
                                 z3="-0.530663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.514871"
                                 y3="0.360605"
                                 z3="1.591185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.855181"
                                 y3="-0.48264"
                                 z3="1.141173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.219422"
                                 y3="-1.346433"
                                 z3="0.778697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.032828"
                                 y3="1.389125"
                                 z3="-0.176191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.25956"
                                 y3="1.47122"
                                 z3="-0.849661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.762433"
                                 y3="0.322301"
                                 z3="0.708858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.410632"
                                 y3="-1.223044"
                                 z3="0.087984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.6446"
                                 y3="-0.214194"
                                 z3="-0.949287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.049994"
                                 y3="-2.415186"
                                 z3="1.839149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.850149"
                                 y3="-0.566229"
                                 z3="-0.394298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.876849"
                                 y3="1.148353"
                                 z3="0.997853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.017216"
                                 y3="-0.637685"
                                 z3="-1.185346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.055351"
                                 y3="1.093906"
                                 z3="0.218235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.106013"
                                 y3="0.196592"
                                 z3="-0.864036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.511419"
                                 y3="-0.528934"
                                 z3="2.252469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.588145"
                                 y3="1.238416"
                                 z3="2.26393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.695374"
                                 y3="-1.241156"
                                 z3="1.916102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.773163"
                                 y3="2.085428"
                                 z3="-0.435104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.414805"
                                 y3="2.231427"
                                 z3="-1.624585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.683974"
                                 y3="1.346897"
                                 z3="-1.914363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.255506"
                                 y3="-1.888454"
                                 z3="0.287346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.825568"
                                 y3="-1.969304"
                                 z3="2.826675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.965419"
                                 y3="-3.020277"
                                 z3="1.938898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.214536"
                                 y3="-3.097193"
                                 z3="1.592121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.995443"
                                 y3="-1.205259"
                                 z3="-0.644131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.831635"
                                 y3="1.84609"
                                 z3="1.842789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.078962"
                                 y3="-1.325967"
                                 z3="-2.033375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.910783"
                                 y3="1.735695"
                                 z3="0.447874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.64099999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14ClNO/c1-11-8-17(20)19-16-7-4-13(10-15(11)16)9-12-2-5-14(18)6-3-12/h2-8,10,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,10,18,19,11,13,7,8,9,12,5,20,4,6,14,1,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34ClO1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4s5;s4;s5;s6s10;s7;s9;s2s3s13;s9;s12;s12;s16;s17;s1s18s19;s7;s7;s8;s10;s11;s3;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 12.346840 0.000000 10.193324 2.333765 0.000000 9.064881 4.182702 2.439190 0.000000 6.987569 6.414522 4.247813 2.479271 0.000000 9.041755 3.635169 1.395682 1.433946 2.852176 0.000000 6.179015 7.924278 5.773839 3.878762 1.526489 4.378251 0.000000 8.084954 5.605009 3.725835 1.424584 1.406920 2.452021 2.555527 0.000000 10.296483 3.686541 2.812430 1.464455 3.834642 2.491258 5.097808 2.543062 0.000000 6.984769 6.045345 3.725085 2.843121 1.426101 2.445954 2.564536 2.432122 4.306910 0.000000 8.061326 4.781603 2.449691 2.473917 2.463289 1.421319 3.858583 2.818601 3.798918 1.401846 0.000000 4.651047 8.804226 6.587148 4.941248 2.578026 5.226727 1.528522 3.731214 6.210647 3.120082 4.463790 0.000000 11.284197 2.434570 2.419584 2.458914 4.937844 2.829296 6.314994 3.781354 1.382494 5.104741 4.250587 7.363860 0.000000 11.307392 1.271211 1.416961 2.912696 5.190497 2.498052 6.687561 4.336102 2.509786 4.943354 3.782729 7.609298 1.465759 0.000000 10.665138 4.952328 4.327519 2.579974 4.413211 3.880947 5.348317 3.006511 1.515090 5.257154 5.053663 6.523473 2.517760 3.893907 0.000000 4.109075 8.672681 6.547962 5.043614 3.089978 5.284288 2.565956 4.011749 6.230917 3.490349 4.609584 1.419201 7.306363 7.523510 6.574087 0.000000 4.109007 10.020865 7.747168 6.218917 3.764554 6.398562 2.559596 5.007273 7.525227 4.089245 5.468112 1.416970 8.667971 8.846637 7.835033 2.435567 0.000000 2.796957 9.765892 7.660866 6.357841 4.454050 6.473458 3.868777 5.401572 7.531847 4.639958 5.692498 2.466589 8.543573 8.675375 7.890028 1.411704 2.824180 0.000000 2.795768 10.993228 8.719192 7.336029 4.952904 7.421278 3.867521 6.186413 8.645302 5.111975 6.415674 2.468513 9.746284 9.857144 8.979850 2.827395 1.414085 2.458896 0.000000 1.825775 10.857603 8.660376 7.372162 5.207013 7.432032 4.353310 6.325982 8.625101 5.320052 6.491949 2.825273 9.668932 9.759635 8.980481 2.427235 2.425556 1.408807 1.406787 0.000000 6.603027 8.212140 6.220948 4.038455 2.152949 4.852405 1.108417 2.614941 5.022068 3.458618 4.615425 2.161567 6.343301 6.945997 4.953309 2.966305 3.159527 4.255516 4.396723 4.812494 0.000000 6.615558 8.374853 6.210143 4.437727 2.163968 4.842470 1.108380 3.192563 5.656860 2.933336 4.225881 2.153246 6.839507 7.161142 5.919593 3.451894 2.617103 4.617104 4.028308 4.821303 1.769052 0.000000 8.352869 6.249852 4.609948 2.176404 2.161758 3.444259 2.748889 1.096084 2.770486 3.425644 3.914682 3.982244 4.140711 4.986130 2.632205 4.285348 5.240053 5.673770 6.434758 6.591842 2.343147 3.388764 0.000000 6.336930 6.943248 4.609767 3.939221 2.183118 3.437187 2.762425 3.425073 5.402936 1.096127 2.163578 2.893866 6.171818 5.908029 6.328055 3.368504 3.544622 4.301405 4.443771 4.746080 3.821382 2.943877 4.330235 0.000000 8.312430 4.883430 2.690273 3.465537 3.456461 2.182891 4.735415 3.915196 4.672632 2.171907 1.096596 5.151605 4.882749 4.107148 6.021819 5.246934 6.004318 6.158862 6.822966 6.873140 5.586943 5.012417 5.011275 2.494671 0.000000 10.376911 2.500852 1.024956 3.369394 4.841965 2.100417 6.347411 4.548140 3.836979 4.043995 2.650817 7.034717 3.337967 2.071516 5.352014 6.976060 8.104719 7.986135 8.999321 8.926940 6.919056 6.727937 5.504744 4.753915 2.452650 0.000000 12.236552 2.668087 3.392749 3.466640 5.935089 3.921955 7.252328 4.697680 2.163527 6.183345 5.343012 8.327812 1.093768 2.169243 2.747694 8.241029 9.650229 9.471886 10.733733 10.631753 7.176439 7.779445 4.885350 7.256619 5.948099 4.217195 0.000000 10.757455 5.626871 4.840858 2.894677 4.325359 4.239601 5.078811 2.988898 2.176535 5.300533 5.273048 6.400184 3.251117 4.543917 1.106519 6.675107 7.614904 8.043209 8.848508 9.012349 4.605848 5.485163 2.428388 6.326999 6.280932 5.849059 3.515583 0.000000 11.681887 4.936977 4.831843 3.500374 5.499023 4.659883 6.448631 4.092621 2.168947 6.275484 5.938963 7.612478 2.618042 4.083748 1.101857 7.610396 8.931081 8.897197 10.062876 10.024748 6.025020 7.006011 3.722766 7.359230 6.839915 5.830870 2.381800 1.786604 0.000000 10.021215 5.631632 4.840472 2.889970 4.318096 4.236266 5.085749 2.981122 2.176377 5.292809 5.267322 6.102730 3.255411 4.547048 1.106412 6.000223 7.448677 7.252464 8.503184 8.394770 4.573265 5.805964 2.420267 6.316292 6.275425 5.848471 3.522923 1.780342 1.786550 0.000000 4.965475 7.860843 5.856383 4.331150 2.839423 4.656868 2.771194 3.440283 5.407327 3.326211 4.219103 2.179975 6.447799 6.720528 5.752133 1.096038 3.431514 2.168553 3.923375 3.418946 3.013633 3.820243 3.714374 3.516572 4.939827 6.354744 7.342388 5.989358 6.745236 5.128758 0.000000 4.964255 10.336859 8.060065 6.512920 4.042922 6.706594 2.763578 5.280293 7.812932 4.383968 5.771489 2.179662 8.968494 9.158986 8.094152 3.433243 1.096722 3.920865 2.168510 3.416399 3.345442 2.362176 5.479988 3.821038 6.300500 8.417230 9.946977 7.735865 9.191562 7.813774 4.343628 0.000000 2.924447 9.891525 7.909637 6.744034 5.135988 6.830313 4.749371 5.927455 7.821418 5.265707 6.142088 3.459751 8.751226 8.860690 8.185649 2.184893 3.918093 1.093937 3.446573 2.177240 5.059249 5.589907 6.196761 5.012025 6.557716 8.211062 9.635063 8.467969 9.130263 7.475933 2.507114 5.014755 0.000000 2.925455 11.950610 9.651741 8.313902 5.886239 8.360090 4.745743 7.154016 9.642074 5.986324 7.291595 3.460911 10.743150 10.824520 9.973013 3.921172 2.187312 3.447599 1.093797 2.176603 5.266831 4.714928 7.393149 5.224663 7.629225 9.888918 11.740794 9.783125 11.062630 9.522968 5.017128 2.506159 4.345796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14ClNO</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="6.283992"
                                 y3="-0.999619"
                                 z3="-0.966942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.016712"
                                 y3="-1.884306"
                                 z3="-0.371564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.809085"
                                 y3="-1.596225"
                                 z3="0.328327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.601917"
                                 y3="0.49999"
                                 z3="0.014831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.260306"
                                 y3="0.688649"
                                 z3="0.807329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.63866"
                                 y3="-0.852988"
                                 z3="0.488436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.003029"
                                 y3="1.518474"
                                 z3="1.020738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.397723"
                                 y3="1.240688"
                                 z3="0.190109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.800321"
                                 y3="1.050952"
                                 z3="-0.621483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.326562"
                                 y3="-0.661046"
                                 z3="1.263067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.493847"
                                 y3="-1.421999"
                                 z3="1.109546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.297855"
                                 y3="0.863644"
                                 z3="0.540111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.927484"
                                 y3="0.260378"
                                 z3="-0.747126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.001516"
                                 y3="-1.125326"
                                 z3="-0.275113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.7973"
                                 y3="2.476701"
                                 z3="-1.134054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.378876"
                                 y3="0.258793"
                                 z3="-0.741187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.459846"
                                 y3="0.880814"
                                 z3="1.350841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.584711"
                                 y3="-0.307714"
                                 z3="-1.208026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.677805"
                                 y3="0.318458"
                                 z3="0.903662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.719837"
                                 y3="-0.2675"
                                 z3="-0.374593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.876612"
                                 y3="2.491916"
                                 z3="0.50594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.109527"
                                 y3="1.756601"
                                 z3="2.097985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.357738"
                                 y3="2.27651"
                                 z3="-0.166086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.553604"
                                 y3="-1.111577"
                                 z3="1.736168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.529147"
                                 y3="-2.45809"
                                 z3="1.467029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.843918"
                                 y3="-2.564286"
                                 z3="0.663257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.839602"
                                 y3="0.640375"
                                 z3="-1.216137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.599884"
                                 y3="3.196805"
                                 z3="-0.317438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.767569"
                                 y3="2.734491"
                                 z3="-1.588158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.011405"
                                 y3="2.627107"
                                 z3="-1.898183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.489058"
                                 y3="0.222613"
                                 z3="-1.380103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.421156"
                                 y3="1.338914"
                                 z3="2.346555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.640879"
                                 y3="-0.771004"
                                 z3="-2.197423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.569926"
                                 y3="0.335373"
                                 z3="1.536295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">269.64099999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14ClNO/c1-11-8-17(20)19-16-7-4-13(10-15(11)16)9-12-2-5-14(18)6-3-12/h2-8,10,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,10,18,19,11,13,7,8,9,12,5,20,4,6,14,1,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34ClO1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4s5;s4;s5;s6s10;s7;s9;s2s3s13;s9;s12;s12;s16;s17;s1s18s19;s7;s7;s8;s10;s11;s3;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8195762 0.1083788 0.1041949</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= 11628 NPrTT= 59114 LenC2= 9765 LenP2D= 31552.</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= 236 RedAO= T EigKep= 4.18D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34.</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">-1244.80552995662</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1244.69273677408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.112793182543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.00367404415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310937270067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.00858060116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004906557008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.09943658257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090855981411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15575642021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056319837644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15712020328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001363783071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15761733865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497135366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15764581753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028478880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15764975651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003938978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15769946225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049705747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15769983503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15769964764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000187392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15769997064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000323004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15769998891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15769999065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15769999086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1245.15769999084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1245.15769999</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">1.239884974198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.814631342123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.881391071385e+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=397907395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188926 IEndB=      188926 NGot=   939524096 MDV=   548272610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272610 LenY=   548216473</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=  27966 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523516 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=397728683.</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= 27966 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 8.33D+02 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.31D+02 2.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.74D-01 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 8.03D-04 2.77D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.34D-07 2.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.87D-11 3.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.93D-15 4.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 505 with 105 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 213.42 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">330.009 3.057 168.996 28.419 1.570 141.268</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">609.330 33.992 342.521 86.248 10.833 275.710</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">PT2679.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T18:31:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-100.70572 -18.72929 -14.05159 -10.00356 -9.97359 -9.97299 -9.94545 -9.93506 -9.93291 -9.92982 -9.92780 -9.92727 -9.92605 -9.92464 -9.92423 -9.92298 -9.92271 -9.92257 -9.91607 -9.91031 -9.18473 -7.01046 -6.99679 -6.99645 -0.94630 -0.87784 -0.81589 -0.79645 -0.77228 -0.76120 -0.72291 -0.69648 -0.68955 -0.68117 -0.66373 -0.62915 -0.58695 -0.57322 -0.56595 -0.56311 -0.53803 -0.50810 -0.49368 -0.46600 -0.45670 -0.43980 -0.42661 -0.42237 -0.41848 -0.40605 -0.40542 -0.39579 -0.39056 -0.38267 -0.38037 -0.37380 -0.36357 -0.35510 -0.35373 -0.34285 -0.33823 -0.33231 -0.32480 -0.31788 -0.31298 -0.29027 -0.28282 -0.27180 -0.26996 -0.24565 -0.22822 -0.22345 -0.20374 -0.19781</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.09065 -0.05789 -0.05425 -0.04821 -0.03199 -0.01797 0.03481 0.05591 0.06819 0.07560 0.09005 0.09172 0.09673 0.10651 0.10987 0.12298 0.12896 0.13118 0.13559 0.14006 0.14488 0.15024 0.15385 0.15748 0.15984 0.16050 0.17752 0.18784 0.19122 0.19489 0.20598 0.21824 0.23346 0.23480 0.24302 0.25265 0.25828 0.26353 0.26682 0.27191 0.28005 0.28849 0.29128 0.29812 0.30226 0.31056 0.31217 0.31719 0.32675 0.33166 0.34126 0.34273 0.34475 0.34731 0.35110 0.35986 0.37235 0.38054 0.38646 0.39111 0.39181 0.39756 0.40344 0.40672 0.40735 0.41059 0.42403 0.42641 0.42975 0.43517 0.44407 0.45323 0.46699 0.47240 0.49052 0.49644 0.50789 0.51738 0.52652 0.53415 0.55509 0.56786 0.58017 0.59750 0.60683 0.61133 0.62472 0.63221 0.63547 0.64349 0.65816 0.67868 0.68604 0.71307 0.72023 0.74203 0.75301 0.77745 0.78373 0.78761 0.79641 0.81277 0.83942 0.85523 0.86679 0.87830 0.88345 0.91376 0.92425 0.94991 0.95313 0.96307 0.97211 0.98665 0.99996 1.01732 1.02997 1.04278 1.05826 1.06442 1.07636 1.08764 1.12291 1.13604 1.14032 1.17297 1.18827 1.19477 1.22456 1.31310 1.32893 1.35289 1.36687 1.38753 1.42954 1.45110 1.45456 1.71726 5.87215 5.90283 5.90768 8.79823 22.25214 22.32584 22.46550 22.50651 22.51751 22.55708 22.56894 22.60378 22.61205 22.61829 22.66393 22.67157 22.68852 22.72575 22.73830 22.76221 22.78529 31.48711 41.57766 217.69909</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.058695 -0.265580 -0.413737 0.222032 0.536765 0.285513 -0.727327 -0.640784 0.379144 -0.366423 -0.401342 0.520192 -0.457060 0.053175 -0.812738 -0.368163 -0.442415 -0.209032 -0.203682 -0.118577 0.233741 0.229395 0.250475 0.249212 0.233678 0.327830 0.251072 0.237739 0.240310 0.236639 0.248647 0.238882 0.255494 0.255619</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.058695 -0.265580 -0.085907 0.222032 0.536765 0.285513 -0.264190 -0.390309 0.379144 -0.117211 -0.167664 0.520192 -0.205988 0.053175 -0.098051 -0.119516 -0.203532 0.046462 0.051937 -0.118577</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">9.12895843e-01 1.24426158e+00 5.89008149e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.30008668e+02 3.05654610e+00 1.68995655e+02 2.84193327e+01 1.57035534e+00 1.41267739e+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">-5.9821 -0.0011 0.0007 0.0009 3.6090 4.4365 15.8834 26.6084 35.1337</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">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|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="96">15.7894 26.4459 35.0450 77.4940 109.8582 151.8803 167.0299 172.8454 184.9139 214.7222 228.5550 282.3562 304.6084 318.5354 337.0411 359.7931 387.5158 410.2451 419.1023 459.2849 489.7450 492.7638 517.5052 530.1739 551.6883 589.0395 622.6899 635.5696 643.5258 673.3693 704.7064 732.7493 735.8577 767.2306 786.7727 817.8230 831.9333 841.9597 845.5546 873.6133 901.0079 914.4222 931.2679 942.0116 959.2164 968.1380 972.7551 1000.6200 1004.6583 1046.7892 1068.2069 1072.5890 1107.0599 1155.6894 1183.7837 1185.0396 1188.1263 1207.9200 1234.6364 1249.4739 1272.8187 1286.2142 1290.4913 1307.6385 1356.2223 1377.2282 1395.1533 1398.3721 1403.1270 1409.7933 1449.0896 1461.4827 1467.7759 1471.0215 1478.1444 1496.5866 1562.2223 1586.6655 1594.5653 1600.9802 1627.5803 1655.4242 2970.7396 2979.1173 3016.4217 3055.1549 3099.8855 3122.9498 3127.1281 3134.9064 3135.3676 3146.7166 3167.6617 3169.6427 3170.8615 3511.6252</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.5466 5.7720 5.0342 6.9099 7.5146 3.7332 4.8480 2.1778 3.1949 1.6942 4.4251 5.9425 3.7515 4.4803 5.3956 2.7495 8.0683 2.8881 3.3291 5.0651 3.5658 5.4008 3.3990 4.3969 4.4279 3.3085 6.1594 5.7951 2.8375 2.8377 4.4240 2.4769 2.4193 3.6026 3.0821 1.4952 1.2542 1.7371 4.0725 1.4560 1.5805 3.4128 3.1500 1.6010 1.3983 1.4422 1.5988 4.2830 1.9425 1.5693 2.2789 2.7281 1.3623 1.3817 1.2093 1.5331 1.3708 2.4781 2.1171 1.6587 2.5089 1.4814 2.0770 1.5563 2.1075 6.3919 1.5282 2.2329 2.0548 6.2658 3.3418 1.2380 1.0510 1.1139 2.2685 3.0729 6.1220 7.2100 5.3344 6.2416 6.6649 6.0295 1.0598 1.0380 1.1003 1.0970 1.0983 1.0874 1.0900 1.0906 1.0895 1.0970 1.0951 1.0926 1.0960 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0008 0.0024 0.0036 0.0244 0.0534 0.0507 0.0797 0.0383 0.0644 0.0460 0.1362 0.2791 0.2051 0.2678 0.3611 0.2097 0.7139 0.2864 0.3445 0.6295 0.5039 0.7727 0.5363 0.7282 0.7940 0.6764 1.4071 1.3792 0.6923 0.7581 1.2944 0.7836 0.7718 1.2494 1.1241 0.5892 0.5114 0.7256 1.7155 0.6547 0.7560 1.6814 1.6096 0.8371 0.7580 0.7965 0.8913 2.5266 1.1552 1.0132 1.5321 1.8492 0.9837 1.0873 0.9985 1.2685 1.1401 2.1304 1.9013 1.5258 2.3948 1.4440 2.0380 1.5679 2.2839 7.1431 1.7526 2.5725 2.3835 7.3374 4.1345 1.5580 1.3341 1.4201 2.9202 4.0551 8.8029 10.6943 7.9913 9.4258 10.4023 9.7353 5.5105 5.4279 5.8985 6.0328 6.2184 6.2482 6.2800 6.3148 6.3103 6.3997 6.4743 6.4672 6.4925 7.8226</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.5892 0.3316 0.8454 1.4688 0.5509 1.1085 1.7878 0.1367 3.8589 0.5393 0.7692 1.2544 0.6073 1.6614 1.0558 6.7710 14.0179 0.1112 2.9259 1.1547 20.6455 5.6102 9.5285 6.0252 7.7177 1.0193 2.9736 13.1585 16.8211 15.6289 0.5962 28.4202 18.9677 0.8142 27.9620 88.9451 0.5948 25.6407 4.4341 19.6177 14.0531 1.9365 15.4582 7.0937 2.2975 1.4690 2.6251 50.0377 2.2549 5.7450 7.2768 37.4647 13.5885 9.4998 0.7829 1.1153 4.5386 3.8139 5.0072 11.9337 23.7473 2.9316 16.1047 0.2233 51.4280 2.3261 17.8809 11.6769 35.6182 22.7778 16.1218 26.2137 14.4386 6.5242 95.4064 23.1060 14.3765 10.5602 108.7814 4.0245 33.6247 524.9126 26.8988 17.1327 10.5467 15.2821 22.2681 8.7857 11.3295 11.9932 8.8751 10.5202 6.8234 3.4870 1.1482 32.2615</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.62" size="3">0.000008176 0.000006729 -0.000000976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000018890 -0.000057566 0.000024523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000012769 0.000003668 0.000040670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000028239 0.000021194 0.000012238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000011783 -0.000051694 -0.000009202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000010094 0.000003597 -0.000021550</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.722951"
                        y3="-0.068016"
                        z3="-1.606377"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.537035"
                        y3="0.635942"
                        z3="-1.190839"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.115479"
                        y3="-0.432051"
                        z3="0.478957"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.189036"
                        y3="0.409579"
                        z3="0.836246"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.309262"
                        y3="0.567608"
                        z3="-0.530663"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.514871"
                        y3="0.360605"
                        z3="1.591185"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.855181"
                        y3="-0.48264"
                        z3="1.141173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.219422"
                        y3="-1.346433"
                        z3="0.778697"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.032828"
                        y3="1.389125"
                        z3="-0.176191"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.25956"
                        y3="1.47122"
                        z3="-0.849661"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.762433"
                        y3="0.322301"
                        z3="0.708858"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.410632"
                        y3="-1.223044"
                        z3="0.087984"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.6446"
                        y3="-0.214194"
                        z3="-0.949287"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.049994"
                        y3="-2.415186"
                        z3="1.839149"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.850149"
                        y3="-0.566229"
                        z3="-0.394298"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.876849"
                        y3="1.148353"
                        z3="0.997853"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.017216"
                        y3="-0.637685"
                        z3="-1.185346"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.055351"
                        y3="1.093906"
                        z3="0.218235"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.106013"
                        y3="0.196592"
                        z3="-0.864036"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.511419"
                        y3="-0.528934"
                        z3="2.252469"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.588145"
                        y3="1.238416"
                        z3="2.26393"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.695374"
                        y3="-1.241156"
                        z3="1.916102"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.773163"
                        y3="2.085428"
                        z3="-0.435104"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.414805"
                        y3="2.231427"
                        z3="-1.624585"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.683974"
                        y3="1.346897"
                        z3="-1.914363"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.255506"
                        y3="-1.888454"
                        z3="0.287346"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.825568"
                        y3="-1.969304"
                        z3="2.826675"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.965419"
                        y3="-3.020277"
                        z3="1.938898"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.214536"
                        y3="-3.097193"
                        z3="1.592121"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.995443"
                        y3="-1.205259"
                        z3="-0.644131"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.831635"
                        y3="1.84609"
                        z3="1.842789"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.078962"
                        y3="-1.325967"
                        z3="-2.033375"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.910783"
                        y3="1.735695"
                        z3="0.447874"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">269.64099999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14ClNO/c1-11-8-17(20)19-16-7-4-13(10-15(11)16)9-12-2-5-14(18)6-3-12/h2-8,10,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,10,18,19,11,13,7,8,9,12,5,20,4,6,14,1,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:34ClO1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s4s5;s4;s5;s6s10;s7;s9;s2s3s13;s9;s12;s12;s16;s17;s1s18s19;s7;s7;s8;s10;s11;s3;s13;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
