<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280588</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.03387"
                        y3="1.83002"
                        z3="2.84317"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.45902"
                        y3="-1.30425"
                        z3="-2.20353"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.59012"
                        y3="2.38467"
                        z3="0.44183"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.75822"
                        y3="0.62696"
                        z3="-1.08842"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.50853"
                        y3="-0.19625"
                        z3="-1.64731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.51434"
                        y3="0.86938"
                        z3="-1.83328"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.7428"
                        y3="-0.3416"
                        z3="-0.33172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.46994"
                        y3="0.78667"
                        z3="0.49349"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.64332"
                        y3="-0.48081"
                        z3="-1.34471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.18935"
                        y3="1.42391"
                        z3="0.03908"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.18815"
                        y3="-0.3439"
                        z3="-0.40316"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8663"
                        y3="-1.1144"
                        z3="-0.13558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.31807"
                        y3="1.14417"
                        z3="1.51855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.91985"
                        y3="-1.54422"
                        z3="-0.15829"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.74061"
                        y3="-0.74883"
                        z3="0.91666"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.47323"
                        y3="0.35091"
                        z3="1.72286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.22196"
                        y3="0.69847"
                        z3="0.54013"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.67419"
                        y3="-1.6534"
                        z3="1.01248"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.90203"
                        y3="-2.67524"
                        z3="-1.13512"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.99227"
                        y3="0.53946"
                        z3="1.69115"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.72249"
                        y3="-0.6159"
                        z3="1.95186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.92389"
                        y3="1.85934"
                        z3="-1.50046"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.27264"
                        y3="0.92303"
                        z3="-2.92629"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.22323"
                        y3="-1.08168"
                        z3="-2.08437"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.07991"
                        y3="-1.97937"
                        z3="-0.76498"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.11124"
                        y3="2.00617"
                        z3="2.15493"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.6586"
                        y3="1.62321"
                        z3="0.38824"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.63628"
                        y3="-1.3481"
                        z3="1.08976"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.15813"
                        y3="0.61592"
                        z3="2.53045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.24093"
                        y3="-2.56534"
                        z3="1.2050"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.3252"
                        y3="-2.37072"
                        z3="-2.10481"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.49436"
                        y3="-3.53399"
                        z3="-0.79075"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.88321"
                        y3="-3.04891"
                        z3="-1.31185"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.31522"
                        y3="-0.71387"
                        z3="2.85821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C16H13ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.6363999999998</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/C16H13ClN2O2/c1-10-6-7-11(17)8-14(10)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,12,13,18,21,17,6,14,20,7,8,11,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s11;s12;s13s15;s11;s14;s14;s1s17;s18s20;s6;s6;s5;s12;s13;s17;s15;s16;s18;s19;s19;s19;s21;/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-10324.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=000280588.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">000280588</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 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 2 2 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</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 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">20 9 10 6 9 10 6 11 24 22 23 8 9 12 10 13 14 17 15 25 16 26 18 19 16 28 29 20 27 21 30 31 32 33 21 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7304 1.204 1.2018 1.4943 1.4409 1.4465 1.4692 1.4253 1.0278 1.1218 1.1207 1.4242 1.5015 1.3777 1.5008 1.3776 1.4269 1.4062 1.4161 1.0908 1.4161 1.0912 1.397 1.4946 1.3896 1.0915 1.0916 1.3941 1.0934 1.4004 1.0908 1.101 1.0986 1.0995 1.3914 1.0874</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 9 6 6 11 4 4 4 5 5 22 8 8 9 7 7 10 2 2 4 3 3 4 5 5 14 7 7 15 8 8 16 11 11 18 12 12 16 13 13 15 11 11 20 14 14 21 14 14 14 31 31 32 1 1 17 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 10 10 11 24 24 5 22 23 22 23 23 9 12 12 10 13 13 4 7 7 4 8 8 14 17 17 15 25 25 16 26 26 18 19 19 16 28 28 15 29 29 20 27 27 21 30 30 31 32 33 32 33 33 17 21 21 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">123.9986 123.5718 112.2801 120.5487 112.5301 114.4749 113.2974 107.8287 108.0737 110.8217 107.7046 109.0163 108.9095 121.2071 129.8828 108.9293 121.2486 129.8221 123.9618 131.0531 104.9826 123.5776 131.5601 104.8561 118.779 121.3456 119.742 117.6774 121.49 120.8326 117.6575 121.4814 120.8611 119.1073 121.2186 119.6717 121.1059 118.8662 120.0279 121.1034 118.8534 120.0432 118.8536 121.4218 119.7245 121.5251 119.5902 118.8848 111.2087 112.349 111.9191 106.5624 107.9745 106.5191 118.5472 118.8104 122.6419 118.1236 120.7411 121.1353</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">9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 11 24 24 24 6 6 24 24 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 5 5 17 17 5 5 14 14 7 7 25 25 8 8 26 26 11 11 19 19 11 11 11 18 18 18 12 12 28 28 11 11 27 27 14 14 30 30 1 1 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">5 22 23 5 22 23 2 7 2 7 3 8 3 8 4 22 23 4 22 23 14 17 14 17 10 13 10 13 2 4 2 4 15 25 15 25 3 4 3 4 16 26 16 26 18 19 18 19 20 27 20 27 16 28 16 28 15 29 15 29 21 30 21 30 31 32 33 31 32 33 13 29 13 29 1 21 1 21 20 34 20 34 18 34 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">63.4298 -173.5433 -55.8333 -111.7799 11.247 128.957 1.6543 -177.8316 177.342 -2.1439 -3.177 177.6346 -178.8861 1.9255 71.8138 -49.5457 -168.7114 -68.1509 170.4897 51.3239 -166.5564 17.6526 -27.3115 156.8976 -0.374 179.6286 179.8786 -0.1188 -177.9355 1.4991 1.783 -178.7824 0.0656 -179.9851 -179.623 0.3263 -179.9939 -0.8975 0.0032 179.0996 0.0742 -179.8224 -179.9226 0.1808 -175.0053 4.4315 0.8547 -179.7085 174.7875 -5.2723 -0.9636 178.9767 0.0258 179.9592 -179.9239 0.0096 0.0172 -179.9296 179.9145 -0.0323 -0.3247 179.6679 -179.7704 0.2222 -62.0061 178.644 58.8545 117.4276 -1.9223 -121.7117 -0.0685 179.8777 179.9988 -0.055 -179.7262 0.5599 0.3325 -179.3814 -0.0869 179.8987 179.9205 -0.094 -179.7436 0.2709 -0.0304 179.9841</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= 12246 NPrTT= 62607 LenC2= 10725 LenP2D= 34355.</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= 244 RedAO= T EigKep= 5.04D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 9 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">0.00376 0.00698 0.00759 0.00839 0.00855 0.01034 0.01288 0.01427 0.01500 0.01610 0.01718 0.01784 0.01875 0.01984 0.02046 0.02063 0.02086 0.02102 0.02105 0.02125 0.02143 0.02160 0.02186 0.02204 0.02222 0.03835 0.04331 0.06024 0.06449 0.07087 0.07231 0.10019 0.13334 0.15006 0.15576 0.15976 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16058 0.16119 0.20074 0.22000 0.22427 0.22584 0.22745 0.23969 0.24405 0.24532 0.24809 0.24919 0.24997 0.25000 0.25010 0.25353 0.26415 0.28511 0.30976 0.31575 0.31661 0.31943 0.32270 0.32921 0.33291 0.33629 0.33766 0.33859 0.34635 0.34647 0.34674 0.34703 0.34719 0.34796 0.35114 0.35880 0.36976 0.38326 0.39600 0.40317 0.40745 0.41225 0.42284 0.42997 0.43147 0.45514 0.46029 0.46453 0.46723 0.47705 0.47885 0.49910 0.88612 1.03167</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.50080142D-07.</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">0.00141168 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000324 0.00000321</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">3.45816 2.37659 2.37262 2.81421 2.69172 2.69867 2.72894 2.66105 1.92706 2.08442 2.08415 2.67945 2.83125 2.65078 2.83177 2.64982 2.71256 2.68973 2.68277 2.06822 2.68255 2.06809 2.66564 2.86812 2.67948 2.06961 2.06951 2.65481 2.06655 2.67551 2.07181 2.09482 2.08321 2.09704 2.65411 2.06462 2.14113 2.18568 1.95617 2.18188 2.01763 2.04614 1.99609 1.85028 1.87257 1.94927 1.89021 1.90237 1.89076 2.11819 2.27423 1.89459 2.12081 2.26778 2.17206 2.26738 1.84375 2.17950 2.26416 1.83950 2.06755 2.12253 2.09293 2.05187 2.10876 2.12255 2.05123 2.10839 2.12357 2.06972 2.10071 2.11273 2.11242 2.08793 2.08283 2.11185 2.08844 2.08290 2.07338 2.12515 2.08459 2.13613 2.07262 2.07442 1.95121 1.93480 1.95837 1.87405 1.87398 1.86696 2.06240 2.07374 2.14701 2.04711 2.11987 2.11620 1.13211 -2.99551 -0.96461 -1.98589 0.16968 2.20058 0.02191 -3.12122 -3.14048 -0.00042 -0.02733 3.12108 3.13570 0.00092 1.36689 -0.73446 -2.82944 -1.47447 2.70736 0.61239 -3.08145 0.08020 -0.24451 2.91714 0.00085 3.13994 -3.14105 -0.00196 3.13965 -0.00029 -0.00160 -3.14154 0.00088 -3.14140 -3.14109 -0.00019 -3.13540 -0.00108 0.00897 -3.13989 0.00149 -3.13755 3.13999 0.00095 -3.11570 0.01856 0.00618 3.14045 3.10696 -0.04708 -0.01428 3.11486 0.00056 3.14089 -3.14034 -0.00001 -0.00004 -3.14036 3.13897 -0.00135 0.00408 3.14004 -3.13013 0.00583 -1.05129 3.14151 1.05533 2.08278 -0.00760 -2.09377 -0.00099 3.13933 -3.14132 -0.00100 -3.13809 0.01280 0.01566 -3.11664 -0.00584 3.13835 3.14138 0.00239 -3.13504 0.00396 -0.00280 3.13620</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">-0.00005 0.00034 0.00036 -0.00015 -0.00004 -0.00009 0.00006 0.00001 -0.00001 -0.00002 0.00002 -0.00009 -0.00002 0.00005 -0.00002 0.00007 0.00002 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00007 0.00000 0.00000 0.00003 0.00002 -0.00009 0.00001 -0.00001 0.00000 0.00002 0.00006 0.00003 -0.00006 0.00005 0.00001 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00006 -0.00001 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00004 0.00006 -0.00010 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="182">0.00008 0.00015 0.00012 -0.00011 -0.00009 -0.00005 0.00006 0.00010 0.00005 -0.00003 -0.00003 -0.00009 -0.00002 0.00004 -0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00007 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00003 0.00004 0.00004 0.00002 0.00003 -0.00005 -0.00004 -0.00027 -0.00024 -0.00008 0.00011 0.00020 -0.00009 -0.00006 -0.00007 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00003 -0.00019 0.00019 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00006 0.00009 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00008 0.00004 -0.00012 0.00003 -0.00001 -0.00002 -0.00005 -0.00008 -0.00001 0.00016 -0.00007 0.00007 0.00005 0.00007 -0.00012 0.00004 -0.00001 -0.00003 0.00015 0.00006 0.00013 0.00019 0.00010 0.00018 0.00016 -0.00006 0.00013 -0.00010 0.00022 0.00022 0.00025 0.00026 -0.00081 -0.00083 -0.00066 0.00109 0.00107 0.00124 0.00092 0.00100 -0.00102 -0.00093 0.00027 0.00015 0.00013 0.00002 -0.00035 -0.00011 -0.00020 0.00004 -0.00001 0.00007 -0.00018 -0.00010 -0.00032 -0.00032 -0.00019 -0.00019 -0.00002 0.00010 -0.00017 -0.00005 0.00005 0.00009 -0.00003 0.00000 -0.00010 0.00003 -0.00001 0.00012 0.00001 0.00003 -0.00007 -0.00005 0.00002 0.00006 -0.00010 -0.00006 0.00005 0.00004 0.00001 0.00000 -0.00009 -0.00020 -0.00022 -0.00005 -0.00016 -0.00018 -0.00002 -0.00005 -0.00004 -0.00008 0.00005 0.00005 -0.00008 -0.00008 -0.00001 -0.00006 -0.00001 -0.00006 -0.00003 0.00001 -0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">-0.00030 0.00021 0.00024 -0.00039 -0.00003 -0.00015 0.00021 0.00000 -0.00003 -0.00005 0.00006 -0.00016 -0.00004 0.00006 -0.00004 0.00009 0.00012 -0.00014 -0.00003 -0.00003 -0.00005 -0.00002 0.00003 0.00001 0.00009 -0.00001 0.00000 0.00005 0.00006 -0.00020 0.00002 -0.00003 -0.00001 0.00004 0.00013 0.00006 -0.00029 0.00021 0.00008 0.00035 -0.00004 -0.00013 0.00014 -0.00004 -0.00006 -0.00028 0.00027 -0.00003 0.00000 0.00007 -0.00007 0.00006 0.00003 -0.00008 0.00002 0.00005 -0.00006 0.00014 -0.00008 -0.00007 0.00006 -0.00008 0.00001 -0.00008 0.00016 -0.00008 -0.00007 0.00017 -0.00010 -0.00016 0.00021 -0.00004 0.00002 -0.00016 0.00015 0.00003 -0.00019 0.00016 0.00023 -0.00007 -0.00017 0.00007 0.00001 -0.00008 -0.00010 -0.00007 0.00004 0.00021 -0.00010 0.00003 0.00016 0.00020 -0.00037 0.00021 -0.00009 -0.00012 -0.00001 -0.00031 -0.00039 0.00002 -0.00028 -0.00036 -0.00070 -0.00047 -0.00072 -0.00050 -0.00032 -0.00001 -0.00029 0.00002 0.00067 0.00084 0.00088 0.00000 0.00017 0.00021 -0.00225 -0.00231 -0.00156 -0.00161 -0.00080 -0.00030 -0.00056 -0.00005 0.00105 0.00080 0.00077 0.00053 0.00000 -0.00032 0.00031 -0.00001 0.00083 0.00050 0.00026 -0.00007 0.00013 -0.00040 0.00076 0.00023 0.00009 -0.00023 0.00014 -0.00018 -0.00009 -0.00049 -0.00014 -0.00054 -0.00004 -0.00010 0.00028 0.00022 -0.00017 -0.00026 0.00037 0.00028 -0.00010 -0.00005 0.00022 0.00027 0.00036 0.00021 0.00019 0.00003 -0.00011 -0.00014 0.00013 0.00022 0.00018 0.00028 0.00006 0.00010 0.00046 0.00050 0.00006 -0.00004 0.00001 -0.00010 -0.00002 0.00008 -0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">-0.00022 0.00036 0.00037 -0.00050 -0.00012 -0.00021 0.00027 0.00010 0.00002 -0.00009 0.00004 -0.00025 -0.00006 0.00011 -0.00006 0.00014 0.00005 -0.00014 -0.00003 -0.00002 -0.00006 -0.00001 0.00007 0.00001 0.00016 -0.00001 0.00000 0.00010 0.00006 -0.00023 0.00004 -0.00002 0.00002 0.00007 0.00017 0.00010 -0.00028 0.00025 0.00003 0.00034 -0.00029 -0.00034 0.00006 0.00007 0.00014 -0.00037 0.00021 -0.00010 -0.00003 0.00011 -0.00008 0.00005 0.00004 -0.00010 0.00000 0.00001 -0.00001 0.00010 -0.00006 -0.00004 -0.00013 0.00011 0.00001 -0.00011 0.00020 -0.00009 -0.00009 0.00021 -0.00012 -0.00019 0.00014 0.00005 0.00001 -0.00020 0.00019 0.00004 -0.00023 0.00020 0.00031 -0.00003 -0.00029 0.00010 0.00000 -0.00010 -0.00016 -0.00015 0.00003 0.00037 -0.00017 0.00010 0.00021 0.00027 -0.00048 0.00025 -0.00010 -0.00015 0.00014 -0.00025 -0.00026 0.00021 -0.00017 -0.00019 -0.00054 -0.00053 -0.00060 -0.00059 -0.00011 0.00021 -0.00004 0.00028 -0.00014 0.00001 0.00022 0.00109 0.00124 0.00145 -0.00134 -0.00130 -0.00258 -0.00254 -0.00053 -0.00014 -0.00043 -0.00004 0.00069 0.00069 0.00057 0.00057 0.00000 -0.00024 0.00013 -0.00011 0.00051 0.00018 0.00008 -0.00026 0.00011 -0.00030 0.00059 0.00018 0.00013 -0.00015 0.00010 -0.00018 -0.00019 -0.00046 -0.00015 -0.00043 -0.00003 -0.00007 0.00021 0.00017 -0.00014 -0.00020 0.00027 0.00021 -0.00005 -0.00001 0.00023 0.00028 0.00027 0.00002 -0.00003 -0.00002 -0.00027 -0.00032 0.00011 0.00017 0.00014 0.00020 0.00011 0.00015 0.00038 0.00042 0.00005 -0.00010 0.00000 -0.00015 -0.00006 0.00010 -0.00010 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">3.45794 2.37695 2.37299 2.81372 2.69161 2.69846 2.72922 2.66116 1.92708 2.08434 2.08419 2.67920 2.83119 2.65088 2.83171 2.64997 2.71261 2.68959 2.68273 2.06821 2.68249 2.06808 2.66570 2.86813 2.67965 2.06961 2.06951 2.65491 2.06661 2.67527 2.07185 2.09480 2.08323 2.09712 2.65427 2.06471 2.14085 2.18592 1.95620 2.18222 2.01734 2.04580 1.99615 1.85035 1.87271 1.94890 1.89041 1.90227 1.89073 2.11830 2.27415 1.89464 2.12085 2.26769 2.17205 2.26739 1.84374 2.17960 2.26409 1.83946 2.06742 2.12264 2.09295 2.05176 2.10896 2.12246 2.05114 2.10859 2.12345 2.06952 2.10086 2.11278 2.11243 2.08773 2.08302 2.11189 2.08821 2.08309 2.07369 2.12512 2.08430 2.13624 2.07262 2.07432 1.95106 1.93465 1.95841 1.87441 1.87381 1.86706 2.06261 2.07401 2.14653 2.04736 2.11977 2.11606 1.13225 -2.99575 -0.96487 -1.98568 0.16950 2.20039 0.02138 -3.12175 -3.14107 -0.00101 -0.02744 3.12129 3.13566 0.00120 1.36675 -0.73446 -2.82922 -1.47338 2.70860 0.61384 -3.08279 0.07890 -0.24709 2.91460 0.00032 3.13980 -3.14147 -0.00199 3.14034 0.00040 -0.00103 -3.14097 0.00088 3.14154 -3.14096 -0.00029 -3.13489 -0.00091 0.00905 -3.14015 0.00159 -3.13785 3.14058 0.00113 -3.11556 0.01841 0.00629 3.14027 3.10678 -0.04755 -0.01443 3.11443 0.00053 3.14082 -3.14014 0.00016 -0.00019 -3.14057 3.13924 -0.00114 0.00402 3.14004 -3.12990 0.00611 -1.05103 3.14152 1.05530 2.08276 -0.00787 -2.09409 -0.00088 3.13950 -3.14118 -0.00080 -3.13798 0.01295 0.01604 -3.11622 -0.00579 3.13825 3.14139 0.00224 -3.13510 0.00406 -0.00290 3.13626</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">0.000358 0.000046 0.005344 0.001411</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">-5.408877e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 4 5 5 5 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">20 9 10 6 9 10 6 11 24 22 23 8 9 12 10 13 14 17 15 25 16 26 18 19 16 28 29 20 27 21 30 31 32 33 21 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.83 1.2576 1.2555 1.4892 1.4244 1.4281 1.4441 1.4082 1.0198 1.103 1.1029 1.4179 1.4982 1.4027 1.4985 1.4022 1.4354 1.4233 1.4197 1.0945 1.4195 1.0944 1.4106 1.5177 1.4179 1.0952 1.0951 1.4049 1.0936 1.4158 1.0964 1.1085 1.1024 1.1097 1.4045 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 9 6 6 11 4 4 4 5 5 22 8 8 9 7 7 10 2 2 4 3 3 4 5 5 14 7 7 15 8 8 16 11 11 18 12 12 16 13 13 15 11 11 20 14 14 21 14 14 14 31 31 32 1 1 17 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 10 10 11 24 24 5 22 23 22 23 23 9 12 12 10 13 13 4 7 7 4 8 8 14 17 17 15 25 25 16 26 26 18 19 19 16 28 28 15 29 29 20 27 27 21 30 30 31 32 33 32 33 33 17 21 21 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">122.6778 125.2302 112.0802 125.0126 115.6019 117.2351 114.3676 106.0133 107.2901 111.685 108.3008 108.9979 108.3327 121.3634 130.3039 108.552 121.5135 129.9343 124.4496 129.9111 105.6392 124.8761 129.7266 105.3958 118.4619 121.612 119.9161 117.5636 120.8233 121.6131 117.5267 120.8016 121.6716 118.586 120.362 121.0507 121.0326 119.6297 119.3376 121.0002 119.6587 119.3411 118.7957 121.7622 119.4383 122.3915 118.7523 118.8554 111.7963 110.856 112.2066 107.375 107.3711 106.9688 118.1668 118.8164 123.0147 117.2906 121.4596 121.2496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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">9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 11 24 24 24 6 6 24 24 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 5 5 17 17 5 5 14 14 7 7 25 25 8 8 26 26 11 11 19 19 11 11 11 18 18 18 12 12 28 28 11 11 27 27 14 14 30 30 1 1 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">5 22 23 5 22 23 2 7 2 7 3 8 3 8 4 22 23 4 22 23 14 17 14 17 10 13 10 13 2 4 2 4 15 25 15 25 3 4 3 4 16 26 16 26 18 19 18 19 20 27 20 27 16 28 16 28 15 29 15 29 21 30 21 30 31 32 33 31 32 33 13 29 13 29 1 21 1 21 20 34 20 34 18 34 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">64.8653 -171.63 -55.2682 -113.7829 9.7219 126.0837 1.2556 -178.8325 -179.9361 -0.0241 -1.5658 178.8248 179.6621 0.0528 78.3169 -42.0815 -162.1149 -84.481 155.1205 35.0871 -176.5541 4.5952 -14.0094 167.14 0.0487 179.9054 -179.9688 -0.112 179.8888 -0.0166 -0.0917 -179.997 0.0503 180.0111 -179.9714 -0.0106 -179.6452 -0.0619 0.5141 -179.9026 0.0851 -179.7684 179.908 0.0545 -178.5163 1.0636 0.3543 179.9343 178.0159 -2.6976 -0.8183 178.4682 0.032 179.9598 -179.9284 -0.0007 -0.0025 -179.9295 179.8497 -0.0773 0.2337 179.9112 -179.3432 0.3343 -60.2347 179.9952 60.4662 119.3347 -0.4354 -119.9644 -0.0566 179.8706 -179.9846 -0.0574 -179.7995 0.7332 0.8971 -178.5702 -0.3348 179.8143 179.9881 0.1371 -179.6244 0.2269 -0.1604</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="-3.033865"
                                 y3="1.830018"
                                 z3="2.843167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.459021"
                                 y3="-1.304245"
                                 z3="-2.203529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.590123"
                                 y3="2.384672"
                                 z3="0.441827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.758217"
                                 y3="0.626957"
                                 z3="-1.088423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.508532"
                                 y3="-0.196252"
                                 z3="-1.647309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.514343"
                                 y3="0.869381"
                                 z3="-1.833275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.742796"
                                 y3="-0.341598"
                                 z3="-0.331716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.469942"
                                 y3="0.786672"
                                 z3="0.49349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.643321"
                                 y3="-0.480812"
                                 z3="-1.344709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.189349"
                                 y3="1.423913"
                                 z3="0.039079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.188149"
                                 y3="-0.343903"
                                 z3="-0.403159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.866297"
                                 y3="-1.114401"
                                 z3="-0.135577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.318069"
                                 y3="1.144166"
                                 z3="1.518545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.91985"
                                 y3="-1.544215"
                                 z3="-0.15829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.740611"
                                 y3="-0.748833"
                                 z3="0.91666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.473232"
                                 y3="0.350912"
                                 z3="1.722857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.221956"
                                 y3="0.698465"
                                 z3="0.540127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.674189"
                                 y3="-1.653402"
                                 z3="1.012475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.902031"
                                 y3="-2.675237"
                                 z3="-1.135115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.992267"
                                 y3="0.539463"
                                 z3="1.691145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.722492"
                                 y3="-0.615897"
                                 z3="1.951857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.923888"
                                 y3="1.859336"
                                 z3="-1.500456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.272638"
                                 y3="0.923029"
                                 z3="-2.926294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.223226"
                                 y3="-1.081681"
                                 z3="-2.084373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.079914"
                                 y3="-1.979368"
                                 z3="-0.764982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.111239"
                                 y3="2.006168"
                                 z3="2.154926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.658598"
                                 y3="1.623214"
                                 z3="0.388242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.636279"
                                 y3="-1.348097"
                                 z3="1.089757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.158129"
                                 y3="0.615917"
                                 z3="2.530449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.240931"
                                 y3="-2.565344"
                                 z3="1.204999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.325203"
                                 y3="-2.370721"
                                 z3="-2.104814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.494356"
                                 y3="-3.533994"
                                 z3="-0.790749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.883206"
                                 y3="-3.048908"
                                 z3="-1.311846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.315219"
                                 y3="-0.713873"
                                 z3="2.858214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H13ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.6363999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13ClN2O2/c1-10-6-7-11(17)8-14(10)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,12,13,18,21,17,6,14,20,7,8,11,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s11;s12;s13s15;s11;s14;s14;s1s17;s18s20;s6;s6;s5;s12;s13;s17;s15;s16;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 7.448407 0.000000 4.382621 4.621796 0.000000 5.593268 2.337548 2.336554 0.000000 5.157207 3.216116 3.928105 2.475516 0.000000 5.398141 2.959038 2.948227 1.494317 1.469207 0.000000 6.940145 2.465452 3.558780 2.334365 4.452606 3.785512 0.000000 6.074656 3.559186 2.467791 2.336228 4.623572 3.785054 1.424222 0.000000 6.689866 1.203985 3.537221 1.440918 3.179107 2.591762 1.501460 2.380923 0.000000 5.085604 3.541872 1.201805 1.446470 3.570350 2.591483 2.380696 1.500828 2.397694 0.000000 3.997474 4.179167 3.984711 3.176984 1.425338 2.513745 4.931463 4.876473 3.947838 3.837739 0.000000 8.071850 3.179221 4.828066 3.687873 5.658367 5.099762 1.377661 2.441231 2.608651 3.693182 6.109139 0.000000 6.524728 4.827485 3.184316 3.690072 5.925827 5.098783 2.441700 1.377628 3.693719 2.607398 6.018782 2.852683 0.000000 4.517432 4.838915 5.302471 4.371191 2.454791 3.797036 5.791539 5.908275 4.833316 5.072894 1.426918 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="244">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6037</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.2403 -128.9648 -129.0258</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.0083 11.2329 -5.2834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1700 -5.5545 -5.6155 7.0083 11.2329 -5.2834</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">163.3507 -44.4441 -99.2062 10.5547 -54.1622 10.0602 28.2767 4.0174 -40.5643 12.7218</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5844.4286 -1503.6316 -1874.6792 -122.0357 420.9565 -87.0826 -339.1018 326.2549 -353.8916 -1195.7196 -1278.6662 -565.0009 -123.5601 117.9050 36.9475</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="-3.082228"
                                 y3="1.766453"
                                 z3="3.036703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.524555"
                                 y3="-1.412179"
                                 z3="-2.11117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.700181"
                                 y3="2.465696"
                                 z3="0.424698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.819901"
                                 y3="0.569086"
                                 z3="-1.008758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.428984"
                                 y3="-0.317052"
                                 z3="-1.493583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.466308"
                                 y3="0.730337"
                                 z3="-1.741857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.853076"
                                 y3="-0.318193"
                                 z3="-0.299422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.601606"
                                 y3="0.850173"
                                 z3="0.463553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.713907"
                                 y3="-0.512596"
                                 z3="-1.252945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.295063"
                                 y3="1.436072"
                                 z3="0.021751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.236274"
                                 y3="-0.416542"
                                 z3="-0.344094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.012526"
                                 y3="-1.082888"
                                 z3="-0.103031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.498448"
                                 y3="1.290051"
                                 z3="1.447637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.094127"
                                 y3="-1.559281"
                                 z3="-0.20744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.927651"
                                 y3="-0.645305"
                                 z3="0.890196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.674484"
                                 y3="0.522254"
                                 z3="1.653881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.234562"
                                 y3="0.593749"
                                 z3="0.658509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.927257"
                                 y3="-1.64593"
                                 z3="0.927532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.105178"
                                 y3="-2.64184"
                                 z3="-1.271155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.094432"
                                 y3="0.454727"
                                 z3="1.760752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.949834"
                                 y3="-0.646305"
                                 z3="1.929917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.858203"
                                 y3="1.720574"
                                 z3="-1.454592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.230982"
                                 y3="0.736119"
                                 z3="-2.819329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.325502"
                                 y3="-1.155204"
                                 z3="-2.065158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.197839"
                                 y3="-1.983186"
                                 z3="-0.697133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.290869"
                                 y3="2.19154"
                                 z3="2.032371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.575625"
                                 y3="1.464355"
                                 z3="0.597321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.843666"
                                 y3="-1.217361"
                                 z3="1.072163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.398351"
                                 y3="0.833404"
                                 z3="2.414491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.58465"
                                 y3="-2.516853"
                                 z3="1.033922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.404507"
                                 y3="-2.243038"
                                 z3="-2.261205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.817091"
                                 y3="-3.441847"
                                 z3="-1.009573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.11124"
                                 y3="-3.119983"
                                 z3="-1.393297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.60354"
                                 y3="-0.727505"
                                 z3="2.801545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H13ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.6363999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13ClN2O2/c1-10-6-7-11(17)8-14(10)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,12,13,18,21,17,6,14,20,7,8,11,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s11;s12;s13s15;s11;s14;s14;s1s17;s18s20;s6;s6;s5;s12;s13;s17;s15;s16;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 7.604391 0.000000 4.649530 4.706181 0.000000 5.746830 2.374292 2.380391 0.000000 5.253352 3.210002 3.994601 2.465316 0.000000 5.545378 2.947931 3.011002 1.489218 1.444095 0.000000 7.120626 2.498841 3.592958 2.328996 4.445454 3.768069 0.000000 6.306080 3.592697 2.495364 2.328343 4.630168 3.780250 1.417902 0.000000 6.826277 1.257638 3.565439 1.424398 3.158150 2.556805 1.498234 2.364638 0.000000 5.325389 3.565747 1.255539 1.428073 3.576327 2.590522 2.368122 1.498506 2.365922 0.000000 4.112286 4.272902 4.185822 3.279245 1.408169 2.530189 5.090497 5.065762 4.054525 4.004543 0.000000 8.265120 3.214196 4.882886 3.707049 5.668348 5.102302 1.402730 2.459357 2.632714 3.707470 6.288850 0.000000 6.786559 4.885018 3.202943 3.705169 5.959290 5.119125 2.460725 1.402226 3.705032 2.628569 6.245782 2.880917 0.000000 4.645979 4.997805 5.567479 4.526774 2.443358 3.808178 6.076018 6.220698 5.030490 5.318803 1.435423 7.123368 7.370211 0.000000 8.636101 4.601886 5.269395 4.685550 6.796835 6.157507 2.413722 2.798029 3.865077 4.275748 7.273076 1.419659 2.469608 8.147950 0.000000 7.976642 5.276333 4.591617 4.685045 6.918330 6.164583 2.799870 2.412724 4.276163 3.862564 7.254779 2.470103 1.419546 8.255218 1.417922 0.000000 2.783807 5.081912 3.488777 3.479962 2.471844 2.984482 5.256741 4.846884 4.524164 3.684185 1.423343 6.512846 5.828804 2.474724 7.272292 6.980745 0.000000 4.099639 6.245848 6.210596 5.584893 3.724122 4.974983 7.017209 7.005132 6.153183 6.131216 2.447009 8.026160 8.001974 1.410594 8.911344 8.900481 2.820241 0.000000 6.163702 4.863345 6.591176 5.077908 2.874672 4.307757 6.468724 6.911639 5.268548 6.137026 2.562496 7.379469 8.152267 1.517743 8.554761 8.893282 3.866602 2.549877 0.000000 1.829980 6.309689 4.497569 4.796382 3.736317 4.387628 6.341497 5.855251 5.756580 4.822327 2.434322 7.506451 6.652960 2.816027 8.143817 7.769945 1.404865 2.408446 4.333740 0.000000 2.792690 6.847328 5.794211 5.732658 4.264206 5.245191 7.166394 6.878303 6.498189 5.957041 2.856608 8.229378 7.710964 2.476703 8.938164 8.707502 2.469084 1.415817 3.865549 1.404493 0.000000 5.011998 3.990335 2.552548 2.083441 2.116420 1.103030 4.389144 4.050575 3.412251 2.626230 2.774807 5.780149 5.252493 4.160793 6.676191 6.458266 2.762117 5.140716 4.910520 4.116009 5.158993 0.000000 6.594263 2.863317 3.792389 2.100101 2.074122 1.102886 4.119821 4.337497 2.792032 3.300073 3.387715 5.356718 5.694075 4.504268 6.502339 6.642210 4.016212 5.777160 4.697707 5.408852 6.188401 1.795847 0.000000 6.136054 2.861989 4.838770 2.948206 1.019757 2.097142 4.612909 5.083119 3.211020 4.235241 2.082591 5.687682 6.448992 2.596618 6.935131 7.255685 3.362081 3.995764 2.451075 4.512048 4.806945 2.976787 2.311678 0.000000 9.000039 3.077661 5.769287 4.245193 5.922117 5.496264 2.176870 3.452981 2.939639 4.542491 6.631502 1.094457 3.975332 7.320674 2.200492 3.468673 7.060746 8.292796 7.355092 8.072288 8.664480 6.313093 5.613626 5.750160 0.000000 6.465737 5.768500 3.061281 4.241050 6.403312 5.522345 3.453647 2.176130 4.537892 2.931991 6.557362 3.975249 1.094388 7.736511 3.468618 2.200945 5.913613 8.249133 8.670886 6.622868 7.777638 5.440177 6.169334 7.021491 5.069628 0.000000 2.883002 5.022100 2.492344 3.019858 2.750781 2.690933 4.857470 4.224260 4.260615 2.927957 2.204652 6.181130 5.147779 3.477911 6.843175 6.408412 1.093570 3.913194 4.763567 2.163261 3.444934 2.188764 3.743246 3.743453 6.847922 5.125518 0.000000 9.614268 5.369011 6.359211 5.723621 7.764344 7.178301 3.410773 3.893078 4.791422 5.369717 8.242119 2.179962 3.453714 9.035399 1.095191 2.175234 8.289089 9.781387 9.359598 9.119190 9.847563 7.741511 7.474031 7.825830 2.534885 4.365704 7.903351 0.000000 8.554411 6.366360 5.356907 5.722823 7.950415 7.188886 3.894858 3.410018 5.370003 4.788046 8.213383 3.454070 2.180130 9.204436 2.175227 1.095137 7.835960 9.763458 9.898046 8.526320 9.476968 7.409544 7.687115 8.320578 4.365388 2.536144 7.234400 2.491142 0.000000 4.961362 6.959475 7.288785 6.550171 4.602785 5.933796 7.869669 7.956410 6.994185 7.156894 3.438765 8.789787 8.944280 2.163234 9.695732 9.764839 3.916592 1.096353 2.741868 3.402839 2.169043 6.167244 6.662116 4.698981 8.967355 9.229825 5.009477 10.509039 10.620287 0.000000 6.651895 5.000850 6.799612 5.227073 2.863801 4.212326 6.834543 7.284618 5.496288 6.390125 2.894161 7.811277 8.595872 2.186735 9.050356 9.393873 4.235665 3.286008 1.108531 4.852857 4.518013 4.779593 4.388410 2.354586 7.765920 9.106500 5.026006 9.883929 10.431536 3.510779 0.000000 6.636171 5.819472 7.573767 6.131010 3.962533 5.401028 7.399504 7.860739 6.263520 7.140857 3.477688 8.227358 9.052394 2.170288 9.375515 9.742430 4.644667 2.643828 1.102387 4.835310 4.058729 5.966880 5.795757 3.542740 8.152571 9.566168 5.628241 10.129767 10.720371 2.370787 1.781559 0.000000 6.666707 4.080556 6.512220 4.727440 2.886511 4.201459 5.804397 6.435911 4.631405 5.861987 2.902594 6.581417 7.680358 2.192741 7.802843 8.282345 4.244635 3.294996 1.109708 4.867571 4.532468 5.000485 4.520891 2.220165 6.448366 8.314461 5.026489 8.542774 9.301745 3.517516 1.787411 1.777855 0.000000 2.930788 7.883978 6.631395 6.753761 5.356716 6.315418 8.086078 7.737533 7.509675 6.870360 3.949138 9.099421 8.458475 3.467589 9.721297 9.431902 3.456932 2.193807 4.743064 2.181359 1.092547 6.175383 7.270192 5.883303 9.554149 8.451873 4.339485 10.600700 10.130354 2.515276 5.419037 4.744552 5.434355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4232405 0.1765100 0.1437158</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= 231 231 231 231 231 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="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= 12246 NPrTT= 62607 LenC2= 10619 LenP2D= 33878.</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= 244 RedAO= T EigKep= 5.65D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 231 231 231 231 231 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">-1335.92308010598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.79467612837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128403977602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.20094204766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.406265919288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.24797730305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047035255387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.31597033864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067993035591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32105943086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005089092223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32166007430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000600643434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32170164089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041566594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32172373038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022089493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150176721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000221963173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150231911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000551903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150260762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150327869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000671069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150335683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150335868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150335911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150335917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.32150335915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1336.32150336</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">1.331630847792e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.542937893703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171084932485e+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=454274089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   939524096 MDV=   492602948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602948 LenY=   492542971</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.56673032e+00 -8.88064685e-01 -1.93053950e-01</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 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857241 0.033644396 0.029737491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009115563 -0.056083182 -0.055905732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034606620 0.064539947 0.030423263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001023763 0.003654733 0.004078013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008473174 0.001039711 0.007097818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685274 -0.001196649 -0.007899810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016415555 0.012383277 -0.001468583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011348743 -0.006427241 -0.014950734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002280179 0.060052916 0.053126059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032893797 -0.063928097 -0.035611539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000814308 -0.002380739 -0.013088823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011669276 -0.010925291 -0.000525327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007122706 0.007055168 0.012434731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666388 -0.001311490 -0.001164398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007409862 -0.014379381 -0.007437838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000762329 0.012915479 0.012565309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004188403 0.005364295 -0.004048210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002009500 -0.002410470 0.003710753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259049 -0.005351501 -0.008121273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320444 -0.016271159 -0.015238355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006423234 -0.004720382 0.005985481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006862516 -0.010932204 -0.003778964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857697 -0.000304586 0.010567631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003245577 0.002575020 -0.002249980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148374 -0.001942781 -0.001837952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001080199 0.001880146 0.000948370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041347 -0.000330332 0.002041286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002341399 -0.000884611 0.001072135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002099794 -0.000092788 0.001616603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001307475 -0.003197048 -0.000359382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000148648 0.000735531 -0.005385876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001485874 -0.000992432 0.002913080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005769476 -0.002387643 -0.002982990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001959141 0.000609389 0.003737744</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064539947</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017476929</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33961076712</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33986615187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255384753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33985913635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007015518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33986778493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008648577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33971972050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000148064433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33972065696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000936462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33972003385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000623108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33972124439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001210538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33972134082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33972134425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33972134463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33972134478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33972134475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1336.33972134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.330794126911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.485191533684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.142694070092e+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=454274089.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200154 IEndB=      200154 NGot=   939524096 MDV=   492602948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602948 LenY=   492542971</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-100.687997 -18.781282 -18.780789 -14.063934 -14.024669 -10.038149 -10.038081 -9.989988 -9.955412 -9.954231 -9.949867 -9.949541 -9.945218 -9.944570 -9.943515 -9.943150 -9.914519 -9.907063 -9.903883 -9.901928 -9.900915 -9.167042 -6.992727 -6.979132 -6.978780 -0.997835 -0.979964 -0.903068 -0.865724 -0.815056 -0.793137 -0.754632 -0.734581 -0.716940 -0.691736 -0.683580 -0.651849 -0.628417 -0.613633 -0.591363 -0.572313 -0.550561 -0.540141 -0.527867 -0.484220 -0.478503 -0.471751 -0.460925 -0.443752 -0.436277 -0.425204 -0.420215 -0.416607 -0.404744 -0.397118 -0.396069 -0.385257 -0.382573 -0.370458 -0.369016 -0.363001 -0.354126 -0.352209 -0.349205 -0.341075 -0.337531 -0.318174 -0.309346 -0.295795 -0.267768 -0.263400 -0.262219 -0.254763 -0.253860 -0.251371 -0.235477 -0.210550 -0.180416 -0.131933 -0.086096 -0.034748 -0.029668 -0.025359 -0.002640 0.002636 0.053782 0.075186 0.079807 0.089052 0.092265 0.101260 0.105382 0.112186 0.113660 0.120271 0.122669 0.126599 0.140386 0.145432 0.152080 0.155524 0.163552 0.170388 0.174346 0.176716 0.180020 0.184621 0.208758 0.211029 0.212967 0.224692 0.230537 0.242768 0.247312 0.254674 0.259870 0.263556 0.271578 0.275477 0.282982 0.285764 0.293276 0.298009 0.304586 0.305818 0.321368 0.327571 0.331620 0.336408 0.341828 0.344400 0.347857 0.349457 0.359285 0.365764 0.373905 0.376281 0.383730 0.386954 0.389966 0.400002 0.407678 0.409744 0.416251 0.418367 0.425947 0.429766 0.429851 0.431158 0.445839 0.456723 0.470420 0.494487 0.499774 0.507430 0.518360 0.520319 0.530308 0.555465 0.570022 0.580506 0.589395 0.597972 0.604749 0.618039 0.622307 0.626625 0.648011 0.661660 0.665794 0.683227 0.704827 0.707094 0.718290 0.731324 0.746837 0.764607 0.776758 0.786415 0.794123 0.802757 0.813862 0.853843 0.867559 0.876895 0.889984 0.899089 0.917324 0.922857 0.946983 0.963492 0.973243 0.982308 1.014834 1.024229 1.034210 1.063326 1.068667 1.076950 1.081692 1.086214 1.114943 1.134618 1.142258 1.153215 1.163744 1.186506 1.194885 1.222343 1.223441 1.270220 1.335198 1.358441 1.430024 1.437254 1.472095 1.585646 1.667377 1.725890 5.889826 5.923991 5.927978 8.831523 22.234626 22.288699 22.457861 22.509653 22.532767 22.541405 22.551788 22.561347 22.589062 22.629917 22.656336 22.662849 22.677146 22.704063 22.760810 22.795565 31.490016 31.536654 41.521791 41.546902 217.733817</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">137.016894 29.117090 29.116833 22.043711 22.045728 15.955068 15.956317 15.959350 15.956320 15.956243 15.951347 15.951026 15.954754 15.954769 15.956225 15.956221 15.955517 15.955187 15.953322 15.954864 15.956080 21.398063 20.479131 20.497413 20.497483 2.380851 2.662280 2.133270 1.861261 1.578655 1.931127 2.032480 1.763119 1.669896 1.832160 1.672755 1.637881 1.959580 1.752151 1.594646 1.547718 1.541195 1.440389 1.324510 1.555569 1.428863 1.475997 1.394138 1.641131 1.288156 1.392831 1.333661 1.517554 1.349003 1.628302 1.981267 2.043192 0.984755 1.503873 1.730012 1.578374 1.329598 1.322005 1.184745 1.495114 1.140375 1.462627 1.612118 1.618383 1.873192 1.266300 1.831322 2.358802 1.861990 1.808894 2.449018 1.582168 1.562856 1.929204 1.554129 1.475046 1.725770 1.605373 2.644962 2.144286 1.303046 1.537413 1.569613 1.661693 1.798505 1.447024 1.195489 1.449572 1.692998 1.532638 1.261812 1.241471 1.262012 1.326760 1.279616 1.579034 1.466915 1.368080 1.468005 1.173792 1.628666 1.646379 1.929945 1.376875 1.386693 1.712834 1.532253 1.742365 1.500900 1.652324 1.591642 1.688430 1.236411 1.537805 1.378797 1.267186 1.426492 1.529911 1.352730 1.816022 1.836576 2.176230 1.981978 1.979951 1.652078 1.607922 1.510391 2.069605 1.720162 1.574126 1.956960 1.778643 2.211642 1.650860 1.736326 1.688898 2.513060 2.049124 1.752332 1.805903 2.247333 1.995623 2.204103 2.030365 1.825104 2.018024 2.039735 1.729023 2.193712 2.014011 2.634498 2.398140 2.491980 2.327571 2.120406 2.477530 2.316476 2.654397 2.307806 2.834087 2.580542 2.908739 2.360956 2.234361 2.374386 2.682784 2.838456 2.822819 2.656570 2.709128 2.506463 2.477715 2.590283 2.500888 2.656677 2.779071 2.583120 2.768589 2.781094 2.681058 2.924376 2.878209 2.827444 2.861078 2.850229 3.068226 2.886482 3.133934 3.014205 2.708156 2.968024 2.804570 2.734484 2.965469 2.749300 2.732624 2.730878 2.737492 2.925524 2.733791 3.021384 2.934484 2.769923 3.227823 2.974805 2.785902 2.735366 2.825392 2.915108 3.381386 3.671518 3.811785 5.168928 5.216598 16.519891 16.523687 16.573469 34.861863 57.410807 57.409948 57.405752 57.397819 57.407526 57.407623 57.403421 57.396855 57.407159 57.398919 57.398373 57.393457 57.393406 57.396619 57.386038 57.384047 80.075211 80.071171 105.842935 105.841577 561.930659</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.330794126911D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3223.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T17:08:07.000+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 O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.026906 -0.174675 -0.161511 -0.253031 -0.362744 -0.466164 0.185554 0.192727 0.101956 0.112576 0.314109 -0.363813 -0.362184 0.341058 -0.211855 -0.212481 -0.275996 -0.400614 -0.852708 -0.205202 -0.271987 0.256785 0.265755 0.318365 0.269850 0.272215 0.285256 0.242324 0.243089 0.236367 0.242140 0.240324 0.228088 0.253334</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="73">-10.03815 -10.03808 -9.98999 -9.95541 -9.95423 -9.94987 -9.94954 -9.94522 -9.94457 -9.94352 -9.94315 -9.91452 -9.90706 -9.90388 -9.90193 -9.90091 -9.16704 -6.99273 -6.97913 -6.97878 -0.99783 -0.97996 -0.90307 -0.86572 -0.81506 -0.79314 -0.75463 -0.73458 -0.71694 -0.69174 -0.68358 -0.65185 -0.62842 -0.61363 -0.59136 -0.57231 -0.55056 -0.54014 -0.52787 -0.48422 -0.47850 -0.47175 -0.46092 -0.44375 -0.43628 -0.42520 -0.42021 -0.41661 -0.40474 -0.39712 -0.39607 -0.38526 -0.38257 -0.37046 -0.36902 -0.36300 -0.35413 -0.35221 -0.34921 -0.34108 -0.33753 -0.31817 -0.30935 -0.29580 -0.26777 -0.26340 -0.26222 -0.25476 -0.25386 -0.25137 -0.23548 -0.21055 -0.18042</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.13193 -0.08610 -0.03475 -0.02967 -0.02536 -0.00264 0.00264 0.05378 0.07519 0.07981 0.08905 0.09226 0.10126 0.10538 0.11219 0.11366 0.12027 0.12267 0.12660 0.14039 0.14543 0.15208 0.15552 0.16355 0.17039 0.17435 0.17672 0.18002 0.18462 0.20876 0.21103 0.21297 0.22469 0.23054 0.24277 0.24731 0.25467 0.25987 0.26356 0.27158 0.27548 0.28298 0.28576 0.29328 0.29801 0.30459 0.30582 0.32137 0.32757 0.33162 0.33641 0.34183 0.34440 0.34786 0.34946 0.35929 0.36576 0.37390 0.37628 0.38373 0.38695 0.38997 0.40000 0.40768 0.40974 0.41625 0.41837 0.42595 0.42977 0.42985 0.43116 0.44584 0.45672 0.47042 0.49449 0.49977 0.50743 0.51836 0.52032 0.53031 0.55546 0.57002 0.58051 0.58939 0.59797 0.60475 0.61804 0.62231 0.62663 0.64801 0.66166 0.66579 0.68323 0.70483 0.70709 0.71829 0.73132 0.74684 0.76461 0.77676 0.78641 0.79412 0.80276 0.81386 0.85384 0.86756 0.87689 0.88998 0.89909 0.91732 0.92286 0.94698 0.96349 0.97324 0.98231 1.01483 1.02423 1.03421 1.06333 1.06867 1.07695 1.08169 1.08621 1.11494 1.13462 1.14226 1.15322 1.16374 1.18651 1.19488 1.22234 1.22344 1.27022 1.33520 1.35844 1.43002 1.43725 1.47209 1.58565 1.66738 1.72589 5.88983 5.92399 5.92798 8.83152 22.23463 22.28870 22.45786 22.50965 22.53277 22.54141 22.55179 22.56135 22.58906 22.62992 22.65634 22.66285 22.67715 22.70406 22.76081 22.79556 31.49002 31.53665 41.52179 41.54690 217.73382</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="244">0.74383 1.22403 0.97454 1.01040 1.08621 0.92975 1.80286 1.79213 1.79264 0.22766 0.22833 0.22830 0.92087 0.78595 0.79233 0.98100 0.77439 0.78084 1.13254 0.85914 0.97774 0.85701 1.24702 1.07988 1.04178 0.41784 0.30057 0.29832 1.13254 0.85911 0.97828 0.86091 1.18812 1.03912 1.14015 0.36415 0.26205 0.37750 1.15928 0.83088 0.82885 0.71321 1.00401 1.01890 1.04508 0.18901 0.17382 0.25332 1.15905 0.83123 0.81098 0.74200 1.07584 1.00840 1.04881 0.28586 0.19182 0.22593 1.17430 0.81431 0.73614 0.67123 0.77552 0.91677 0.93505 0.07654 0.15910 0.20833 1.17431 0.81378 0.75056 0.49747 0.89055 0.88646 0.84572 0.00663 -0.09446 0.03835 1.17431 0.81377 0.75100 0.49800 0.87649 0.87613 0.86971 0.01880 -0.08921 0.02068 1.17454 0.81387 0.79305 0.24019 0.85555 0.80800 0.82195 0.15188 0.12451 0.11285 1.17455 0.81387 0.79410 0.22837 0.87364 0.82106 0.78926 0.13914 0.09745 0.15856 1.17440 0.81397 0.76402 0.35423 0.82740 0.91165 0.83002 0.08113 -0.07182 -0.01970 1.17439 0.81402 0.75570 0.56035 0.87225 0.89125 0.84454 0.08386 0.18794 0.16846 1.17439 0.81402 0.75599 0.56145 0.87281 0.89249 0.84255 0.08894 0.19124 0.15672 1.17433 0.81404 0.74964 0.37904 0.85110 0.86469 0.88347 0.04931 -0.07839 0.00568 1.17444 0.81415 0.75979 0.52475 0.89674 0.86805 0.82923 0.16042 0.09058 0.09042 1.17444 0.81415 0.75985 0.52541 0.88581 0.85964 0.84854 0.10835 0.05148 0.18134 1.17426 0.81404 0.74444 0.52097 0.87824 0.90694 0.86852 0.14723 0.20634 0.03240 1.17441 0.81406 0.75417 0.53904 0.84272 0.89120 0.87451 0.19287 0.21030 0.08676 1.17419 0.81432 0.72045 0.74260 0.92650 0.89977 0.90620 0.25014 0.20394 0.20537 1.17451 0.81391 0.74722 0.69006 0.89088 0.81592 0.82067 0.11877 0.02524 0.03504 1.17434 0.81413 0.74861 0.51956 0.85763 0.86733 0.90544 0.17748 0.04191 0.17870 0.50853 0.22761 0.51179 0.21650 0.49609 0.17055 0.51078 0.21967 0.51033 0.21715 0.50916 0.19997 0.51399 0.24568 0.51392 0.24479 0.51623 0.25298 0.50696 0.25868 0.51077 0.24927 0.50759 0.26239 0.51200 0.23442</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 O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.076057 -0.211819 -0.201927 -0.216351 -0.379915 -0.467302 0.190630 0.190316 0.103601 0.110002 0.334717 -0.352761 -0.350586 0.307095 -0.208582 -0.209015 -0.293387 -0.380037 -0.843469 -0.132223 -0.285124 0.263857 0.271705 0.333363 0.269547 0.272515 0.290878 0.240329 0.241287 0.230792 0.234356 0.239963 0.230017 0.253585</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.48335382e+00 -9.55798333e-01 -5.29601123e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7703 -2.4294 -1.3461</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6829</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.8600 -131.3123 -129.5517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0694 14.2441 -5.0158</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3814 -8.0710 -6.3104 9.0694 14.2441 -5.0158</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">166.8765 -43.2325 -123.8126 8.9647 -56.7768 5.6639 25.0916 3.4729 -44.1096 13.1732</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6235.9783 -1522.7929 -1915.2465 -156.5377 489.2440 -170.4727 -371.0756 377.5726 -391.0279 -1281.3932 -1382.4276 -573.0609 -130.0973 142.3967 17.2134</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">-1336.3397213</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.334E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.265E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.692182,-6.0005653,-4.6916168,6.7428766,10.5901275,-3.7291272</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H13Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4833538 -0.9557983 -0.5296011</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="-3.08222812"
                        y3="1.76645333"
                        z3="3.03670314">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001256 -0.000017815 -0.000045626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000050159 -0.000256523 -0.000229028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000151938 0.000305175 0.000105640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000052670 0.000094282 0.000016042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000062299 0.000006473 0.000050772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000204516 -0.000034585 -0.000034505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000046017 0.000131561 0.000049397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000038721 -0.000116472 -0.000115938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010883 0.000247410 0.000251869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000127313 -0.000372453 -0.000154765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007589 0.000061872 0.000041188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000050407 -0.000047497 -0.000031536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024826 0.000043489 0.000067108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004616 -0.000048779 -0.000055550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001349 -0.000030664 -0.000025927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027166 0.000051167 0.000010069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000034022 -0.000147031 -0.000095109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010557 0.000101027 0.000093138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000054757 -0.000032170 -0.000014510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014654 0.000201094 0.000155919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000022395 -0.000145218 -0.000155905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011172 -0.000037273 -0.000012292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002138 0.000015884 -0.000020384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000030263 -0.000018296 0.000032978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011283 -0.000003350 0.000026811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000020627 0.000006429 -0.000005661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000018696 0.000011209 0.000016268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009889 -0.000011077 -0.000010193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000015082 0.000035346 0.000001072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005640 -0.000006146 0.000016311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000031082 0.000008266 0.000013582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003640 -0.000001658 0.000042295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000022295 -0.000006983 -0.000005386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000019350 0.000013302 0.000021853</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="1.52455543"
                        y3="-1.41217881"
                        z3="-2.11117027"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.70018093"
                        y3="2.46569636"
                        z3="0.42469844"/>
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                        id="a4"
                        x3="0.81990146"
                        y3="0.56908631"
                        z3="-1.00875821"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.42898391"
                        y3="-0.31705245"
                        z3="-1.49358327"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.46630761"
                        y3="0.73033663"
                        z3="-1.74185736"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.85307629"
                        y3="-0.31819266"
                        z3="-0.29942195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.60160643"
                        y3="0.85017346"
                        z3="0.46355261"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.71390731"
                        y3="-0.51259565"
                        z3="-1.25294528"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.29506312"
                        y3="1.43607206"
                        z3="0.02175084"/>
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                        x3="-2.23627405"
                        y3="-0.41654217"
                        z3="-0.34409416"/>
                  <atom elementType="C"
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                        x3="4.0125262"
                        y3="-1.08288757"
                        z3="-0.1030306"/>
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                        x3="3.49844766"
                        y3="1.29005061"
                        z3="1.44763711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.09412719"
                        y3="-1.55928126"
                        z3="-0.20744006"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.92765107"
                        y3="-0.64530534"
                        z3="0.89019636"/>
                  <atom elementType="C"
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                        x3="4.67448436"
                        y3="0.52225408"
                        z3="1.65388105"/>
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                        x3="-2.2345618"
                        y3="0.59374949"
                        z3="0.65850857"/>
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                        x3="-3.92725718"
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                        id="a34"
                        x3="-4.60354019"
                        y3="-0.72750544"
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               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
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                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.6363999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H13ClN2O2/c1-10-6-7-11(17)8-14(10)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,12,13,18,21,17,6,14,20,7,8,11,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s11;s12;s13s15;s11;s14;s14;s1s17;s18s20;s6;s6;s5;s12;s13;s17;s15;s16;s18;s19;s19;s19;s21;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280588</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-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(C16H13ClN2O2)]</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="-3.08223"
                        y3="1.76645"
                        z3="3.0367"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.52456"
                        y3="-1.41218"
                        z3="-2.11117"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.70018"
                        y3="2.4657"
                        z3="0.4247"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.8199"
                        y3="0.56909"
                        z3="-1.00876"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.42898"
                        y3="-0.31705"
                        z3="-1.49358"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.46631"
                        y3="0.73034"
                        z3="-1.74186"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.85308"
                        y3="-0.31819"
                        z3="-0.29942"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.60161"
                        y3="0.85017"
                        z3="0.46355"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.71391"
                        y3="-0.5126"
                        z3="-1.25294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.29506"
                        y3="1.43607"
                        z3="0.02175"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.23627"
                        y3="-0.41654"
                        z3="-0.34409"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.01253"
                        y3="-1.08289"
                        z3="-0.10303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.49845"
                        y3="1.29005"
                        z3="1.44764"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.09413"
                        y3="-1.55928"
                        z3="-0.20744"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.92765"
                        y3="-0.64531"
                        z3="0.8902"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.67448"
                        y3="0.52225"
                        z3="1.65388"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.23456"
                        y3="0.59375"
                        z3="0.65851"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.92726"
                        y3="-1.64593"
                        z3="0.92753"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.10518"
                        y3="-2.64184"
                        z3="-1.27116"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.09443"
                        y3="0.45473"
                        z3="1.76075"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.94983"
                        y3="-0.64631"
                        z3="1.92992"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.8582"
                        y3="1.72057"
                        z3="-1.45459"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.23098"
                        y3="0.73612"
                        z3="-2.81933"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.3255"
                        y3="-1.1552"
                        z3="-2.06516"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19784"
                        y3="-1.98319"
                        z3="-0.69713"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.29087"
                        y3="2.19154"
                        z3="2.03237"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.57563"
                        y3="1.46436"
                        z3="0.59732"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.84367"
                        y3="-1.21736"
                        z3="1.07216"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39835"
                        y3="0.8334"
                        z3="2.41449"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.58465"
                        y3="-2.51685"
                        z3="1.03392"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.40451"
                        y3="-2.24304"
                        z3="-2.2612"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.81709"
                        y3="-3.44185"
                        z3="-1.00957"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.11124"
                        y3="-3.11998"
                        z3="-1.3933"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.60354"
                        y3="-0.72751"
                        z3="2.80155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C16H13ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">287.6363999999998</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/C16H13ClN2O2/c1-10-6-7-11(17)8-14(10)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,12,13,18,21,17,6,14,20,7,8,11,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s11;s12;s13s15;s11;s14;s14;s1s17;s18s20;s6;s6;s5;s12;s13;s17;s15;s16;s18;s19;s19;s19;s21;/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-10958.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=000280588-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">000280588</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 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 2 2 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</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">0.000390 0.000106 0.088365 0.029614</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">-8.314352e-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">1675.3637219657</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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="-3.082228"
                                 y3="1.766453"
                                 z3="3.036703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.524555"
                                 y3="-1.412179"
                                 z3="-2.11117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.700181"
                                 y3="2.465696"
                                 z3="0.424698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.819901"
                                 y3="0.569086"
                                 z3="-1.008758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.428984"
                                 y3="-0.317052"
                                 z3="-1.493583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.466308"
                                 y3="0.730337"
                                 z3="-1.741857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.853076"
                                 y3="-0.318193"
                                 z3="-0.299422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.601606"
                                 y3="0.850173"
                                 z3="0.463553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.713907"
                                 y3="-0.512596"
                                 z3="-1.252945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.295063"
                                 y3="1.436072"
                                 z3="0.021751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.236274"
                                 y3="-0.416542"
                                 z3="-0.344094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.012526"
                                 y3="-1.082888"
                                 z3="-0.103031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.498448"
                                 y3="1.290051"
                                 z3="1.447637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.094127"
                                 y3="-1.559281"
                                 z3="-0.20744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.927651"
                                 y3="-0.645305"
                                 z3="0.890196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.674484"
                                 y3="0.522254"
                                 z3="1.653881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.234562"
                                 y3="0.593749"
                                 z3="0.658509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.927257"
                                 y3="-1.64593"
                                 z3="0.927532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.105178"
                                 y3="-2.64184"
                                 z3="-1.271155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.094432"
                                 y3="0.454727"
                                 z3="1.760752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.949834"
                                 y3="-0.646305"
                                 z3="1.929917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.858203"
                                 y3="1.720574"
                                 z3="-1.454592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.230982"
                                 y3="0.736119"
                                 z3="-2.819329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.325502"
                                 y3="-1.155204"
                                 z3="-2.065158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.197839"
                                 y3="-1.983186"
                                 z3="-0.697133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.290869"
                                 y3="2.19154"
                                 z3="2.032371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.575625"
                                 y3="1.464355"
                                 z3="0.597321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.843666"
                                 y3="-1.217361"
                                 z3="1.072163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.398351"
                                 y3="0.833404"
                                 z3="2.414491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.58465"
                                 y3="-2.516853"
                                 z3="1.033922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.404507"
                                 y3="-2.243038"
                                 z3="-2.261205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.817091"
                                 y3="-3.441847"
                                 z3="-1.009573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.11124"
                                 y3="-3.119983"
                                 z3="-1.393297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.60354"
                                 y3="-0.727505"
                                 z3="2.801545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H13ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.6363999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13ClN2O2/c1-10-6-7-11(17)8-14(10)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,12,13,18,21,17,6,14,20,7,8,11,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s11;s12;s13s15;s11;s14;s14;s1s17;s18s20;s6;s6;s5;s12;s13;s17;s15;s16;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 7.604390 0.000000 4.649530 4.706180 0.000000 5.746830 2.374292 2.380390 0.000000 5.253351 3.210001 3.994600 2.465315 0.000000 5.545377 2.947932 3.011001 1.489218 1.444094 0.000000 7.120626 2.498841 3.592958 2.328996 4.445454 3.768069 0.000000 6.306080 3.592697 2.495364 2.328343 4.630168 3.780250 1.417902 0.000000 6.826277 1.257638 3.565438 1.424398 3.158149 2.556806 1.498234 2.364638 0.000000 5.325389 3.565747 1.255538 1.428073 3.576327 2.590522 2.368122 1.498506 2.365922 0.000000 4.112286 4.272901 4.185822 3.279245 1.408169 2.530188 5.090496 5.065762 4.054524 4.004543 0.000000 8.265120 3.214196 4.882886 3.707049 5.668348 5.102302 1.402730 2.459357 2.632714 3.707470 6.288850 0.000000 6.786559 4.885019 3.202943 3.705169 5.959290 5.119125 2.460725 1.402227 3.705033 2.628570 6.245782 2.880918 0.000000 4.645978 4.997805 5.567478 4.526773 2.443358 3.808178 6.076017 6.220697 5.030489 5.318802 1.435423 7.123368 7.370212 0.000000 8.636100 4.601886 5.269394 4.685550 6.796835 6.157507 2.413722 2.798029 3.865076 4.275748 7.273075 1.419659 2.469608 8.147949 0.000000 7.976641 5.276333 4.591616 4.685045 6.918330 6.164583 2.799870 2.412724 4.276163 3.862564 7.254779 2.470103 1.419546 8.255218 1.417922 0.000000 2.783807 5.081912 3.488778 3.479961 2.471844 2.984482 5.256741 4.846884 4.524164 3.684185 1.423342 6.512846 5.828805 2.474724 7.272292 6.980744 0.000000 4.099638 6.245847 6.210595 5.584892 3.724122 4.974982 7.017209 7.005131 6.153183 6.131215 2.447009 8.026159 8.001974 1.410594 8.911343 8.900480 2.820240 0.000000 6.163701 4.863344 6.591176 5.077907 2.874672 4.307757 6.468724 6.911639 5.268547 6.137026 2.562496 7.379468 8.152268 1.517744 8.554761 8.893282 3.866602 2.549877 0.000000 1.829980 6.309688 4.497569 4.796381 3.736316 4.387627 6.341496 5.855250 5.756579 4.822326 2.434322 7.506450 6.652960 2.816027 8.143817 7.769944 1.404864 2.408446 4.333740 0.000000 2.792690 6.847327 5.794210 5.732657 4.264205 5.245190 7.166393 6.878302 6.498188 5.957041 2.856607 8.229378 7.710964 2.476702 8.938163 8.707502 2.469083 1.415816 3.865549 1.404493 0.000000 5.011998 3.990335 2.552547 2.083441 2.116419 1.103029 4.389143 4.050575 3.412251 2.626230 2.774806 5.780149 5.252494 4.160792 6.676191 6.458266 2.762118 5.140716 4.910519 4.116008 5.158992 0.000000 6.594263 2.863317 3.792389 2.100101 2.074122 1.102886 4.119820 4.337497 2.792032 3.300073 3.387715 5.356717 5.694075 4.504267 6.502338 6.642209 4.016212 5.777160 4.697707 5.408851 6.188400 1.795847 0.000000 6.136053 2.861988 4.838770 2.948205 1.019757 2.097142 4.612909 5.083118 3.211019 4.235240 2.082592 5.687681 6.448992 2.596619 6.935131 7.255684 3.362081 3.995765 2.451076 4.512048 4.806945 2.976787 2.311677 0.000000 9.000039 3.077661 5.769287 4.245193 5.922117 5.496264 2.176870 3.452981 2.939639 4.542491 6.631502 1.094456 3.975332 7.320674 2.200492 3.468672 7.060747 8.292796 7.355092 8.072288 8.664480 6.313093 5.613625 5.750160 0.000000 6.465736 5.768500 3.061281 4.241050 6.403311 5.522345 3.453647 2.176129 4.537892 2.931990 6.557361 3.975250 1.094388 7.736510 3.468618 2.200945 5.913613 8.249133 8.670886 6.622867 7.777637 5.440176 6.169334 7.021490 5.069628 0.000000 2.883002 5.022100 2.492343 3.019858 2.750781 2.690933 4.857470 4.224260 4.260615 2.927957 2.204653 6.181130 5.147780 3.477911 6.843175 6.408411 1.093571 3.913194 4.763567 2.163260 3.444933 2.188764 3.743246 3.743454 6.847922 5.125518 0.000000 9.614268 5.369011 6.359210 5.723621 7.764345 7.178301 3.410774 3.893078 4.791423 5.369717 8.242119 2.179963 3.453714 9.035399 1.095191 2.175234 8.289089 9.781387 9.359599 9.119190 9.847563 7.741512 7.474031 7.825830 2.534885 4.365705 7.903351 0.000000 8.554411 6.366360 5.356907 5.722823 7.950415 7.188886 3.894859 3.410018 5.370003 4.788046 8.213383 3.454070 2.180129 9.204436 2.175227 1.095137 7.835960 9.763458 9.898046 8.526320 9.476968 7.409544 7.687114 8.320578 4.365388 2.536145 7.234400 2.491142 0.000000 4.961362 6.959475 7.288785 6.550170 4.602785 5.933796 7.869668 7.956410 6.994185 7.156894 3.438765 8.789787 8.944280 2.163234 9.695732 9.764839 3.916592 1.096354 2.741868 3.402840 2.169043 6.167244 6.662116 4.698982 8.967356 9.229825 5.009478 10.509040 10.620287 0.000000 6.651895 5.000849 6.799611 5.227073 2.863801 4.212327 6.834542 7.284618 5.496288 6.390125 2.894161 7.811277 8.595872 2.186735 9.050356 9.393872 4.235665 3.286008 1.108531 4.852857 4.518013 4.779593 4.388410 2.354587 7.765920 9.106500 5.026007 9.883929 10.431536 3.510780 0.000000 6.636171 5.819472 7.573767 6.131010 3.962533 5.401028 7.399504 7.860738 6.263520 7.140857 3.477688 8.227357 9.052395 2.170288 9.375515 9.742429 4.644667 2.643829 1.102387 4.835310 4.058729 5.966879 5.795757 3.542741 8.152571 9.566168 5.628241 10.129767 10.720371 2.370787 1.781559 0.000000 6.666706 4.080557 6.512220 4.727440 2.886512 4.201459 5.804397 6.435911 4.631405 5.861988 2.902594 6.581417 7.680358 2.192741 7.802843 8.282345 4.244634 3.294996 1.109708 4.867571 4.532468 5.000485 4.520892 2.220166 6.448366 8.314461 5.026490 8.542774 9.301746 3.517515 1.787411 1.777855 0.000000 2.930788 7.883977 6.631394 6.753760 5.356716 6.315417 8.086078 7.737532 7.509675 6.870359 3.949138 9.099420 8.458476 3.467588 9.721297 9.431901 3.456931 2.193807 4.743064 2.181360 1.092548 6.175382 7.270191 5.883303 9.554149 8.451872 4.339484 10.600700 10.130354 2.515276 5.419037 4.744552 5.434355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H13ClN2O2</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="3.141618"
                                 y3="3.035033"
                                 z3="-0.078725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.84846"
                                 y3="-2.696489"
                                 z3="0.196105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.948942"
                                 y3="1.681841"
                                 z3="1.668937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.129989"
                                 y3="-0.623215"
                                 z3="1.103076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.092779"
                                 y3="-1.683298"
                                 z3="0.987726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.052507"
                                 y3="-1.152747"
                                 z3="1.837289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.016715"
                                 y3="-0.53506"
                                 z3="-0.259538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.742752"
                                 y3="0.783109"
                                 z3="0.185235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.986168"
                                 y3="-1.452942"
                                 z3="0.323704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.529555"
                                 y3="0.747266"
                                 z3="1.064093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.031366"
                                 y3="-0.90829"
                                 z3="0.279659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.102599"
                                 y3="-0.80976"
                                 z3="-1.103959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.542741"
                                 y3="1.868069"
                                 z3="-0.200921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.959978"
                                 y3="-1.579727"
                                 z3="-0.584801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.919544"
                                 y3="0.281745"
                                 z3="-1.499749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.643772"
                                 y3="1.599852"
                                 z3="-1.055848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.090402"
                                 y3="0.506602"
                                 z3="0.422834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.921824"
                                 y3="-0.809064"
                                 z3="-1.270881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.907083"
                                 y3="-3.088188"
                                 z3="-0.743843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.07784"
                                 y3="1.217244"
                                 z3="-0.279731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.005505"
                                 y3="0.597531"
                                 z3="-1.132956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.420592"
                                 y3="-0.32111"
                                 z3="2.461442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.305391"
                                 y3="-1.963352"
                                 z3="2.493936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.969741"
                                 y3="-2.651693"
                                 z3="0.692804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.306026"
                                 y3="-1.830695"
                                 z3="-1.441811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.318374"
                                 y3="2.881366"
                                 z3="0.146317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.382547"
                                 y3="1.051381"
                                 z3="1.053748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.77609"
                                 y3="0.105791"
                                 z3="-2.159153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.290966"
                                 y3="2.421679"
                                 z3="-1.379984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.633374"
                                 y3="-1.319265"
                                 z3="-1.930716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.068237"
                                 y3="-3.609702"
                                 z3="0.220985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.686747"
                                 y3="-3.436932"
                                 z3="-1.440806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.933106"
                                 y3="-3.433372"
                                 z3="-1.148403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.758744"
                                 y3="1.179267"
                                 z3="-1.669497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H13ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">287.6363999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H13ClN2O2/c1-10-6-7-11(17)8-14(10)18-9-19-15(20)12-4-2-3-5-13(12)16(19)21/h2-8,18H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,16,12,13,18,21,17,6,14,20,7,8,11,9,10,1,5,4,2,3/E:(2,3)(4,5)(12,13)(15,16)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:34ClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s2s4s7;s3s4s8;s5;s7;s8;s11;s12;s13s15;s11;s14;s14;s1s17;s18s20;s6;s6;s5;s12;s13;s17;s15;s16;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4232405 0.1765100 0.1437159</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= 12246 NPrTT= 62607 LenC2= 10619 LenP2D= 33878.</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= 244 RedAO= T EigKep= 5.65D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 231 231 231 231 231 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">-1335.94941520196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.05027736217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100862160213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.16558007480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115302712627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.48336334710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.682216727698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.29129339907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.807930051967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33704124263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045747843563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33938726328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002346020648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33944513490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057871624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33950641433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061279426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974116129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234746963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974057256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000588728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974168927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001116704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974170562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974183363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974183769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974183786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974183787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.33974183792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1336.33974184</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">1.330793800796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.485190997668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.142693733068e+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=454274489.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200554 IEndB=      200554 NGot=   939524096 MDV=   492602548</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602548 LenY=   492542571</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=  29890 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= 939523508 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=454084193.</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= 29890 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= 1.29D-14 1.00D-09 XBig12= 6.49D+02 1.51D+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= 1.29D-14 1.00D-09 XBig12= 3.25D+02 5.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.23D+00 1.58D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 9.42D-04 2.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.25D-07 2.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 9.86D-12 2.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.76D-15 6.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 512 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 199.80 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">226.234 -3.800 235.655 9.997 8.010 137.512</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">368.225 16.201 554.941 25.992 44.362 268.591</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">PT3000.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T17:20:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-100.68801 -18.78129 -18.78080 -14.06394 -14.02466 -10.03815 -10.03809 -9.98999 -9.95543 -9.95424 -9.94986 -9.94954 -9.94522 -9.94457 -9.94351 -9.94315 -9.91452 -9.90707 -9.90390 -9.90193 -9.90091 -9.16705 -6.99274 -6.97914 -6.97879 -0.99784 -0.97997 -0.90307 -0.86572 -0.81506 -0.79315 -0.75464 -0.73458 -0.71694 -0.69174 -0.68358 -0.65185 -0.62842 -0.61363 -0.59136 -0.57232 -0.55056 -0.54014 -0.52787 -0.48422 -0.47850 -0.47175 -0.46093 -0.44375 -0.43628 -0.42521 -0.42021 -0.41661 -0.40474 -0.39712 -0.39607 -0.38526 -0.38258 -0.37046 -0.36902 -0.36300 -0.35412 -0.35221 -0.34921 -0.34108 -0.33754 -0.31818 -0.30935 -0.29580 -0.26776 -0.26340 -0.26222 -0.25476 -0.25386 -0.25137 -0.23548 -0.21055 -0.18042</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.13194 -0.08609 -0.03474 -0.02967 -0.02537 -0.00265 0.00263 0.05377 0.07518 0.07980 0.08906 0.09227 0.10125 0.10537 0.11219 0.11366 0.12028 0.12267 0.12659 0.14036 0.14543 0.15207 0.15548 0.16355 0.17039 0.17434 0.17670 0.18004 0.18462 0.20873 0.21104 0.21283 0.22471 0.23054 0.24276 0.24731 0.25465 0.25987 0.26352 0.27156 0.27539 0.28294 0.28576 0.29326 0.29802 0.30456 0.30582 0.32136 0.32757 0.33157 0.33640 0.34182 0.34439 0.34779 0.34947 0.35930 0.36574 0.37390 0.37629 0.38373 0.38695 0.39001 0.39996 0.40767 0.40970 0.41622 0.41824 0.42593 0.42975 0.42983 0.43114 0.44585 0.45671 0.47043 0.49450 0.49976 0.50737 0.51837 0.52030 0.53029 0.55548 0.56997 0.58048 0.58941 0.59797 0.60470 0.61804 0.62226 0.62661 0.64801 0.66163 0.66579 0.68322 0.70483 0.70710 0.71825 0.73131 0.74677 0.76456 0.77668 0.78642 0.79413 0.80276 0.81384 0.85381 0.86756 0.87689 0.88999 0.89909 0.91731 0.92285 0.94697 0.96349 0.97320 0.98234 1.01481 1.02421 1.03421 1.06333 1.06867 1.07694 1.08166 1.08620 1.11498 1.13461 1.14222 1.15317 1.16374 1.18646 1.19483 1.22232 1.22338 1.27024 1.33519 1.35844 1.43003 1.43725 1.47209 1.58553 1.66737 1.72586 5.88978 5.92395 5.92797 8.83150 22.23463 22.28869 22.45786 22.50965 22.53276 22.54140 22.55179 22.56135 22.58905 22.62991 22.65634 22.66285 22.67714 22.70406 22.76081 22.79556 31.49001 31.53666 41.52178 41.54689 217.73381</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 O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.076067 -0.211632 -0.201921 -0.216275 -0.379726 -0.467145 0.190623 0.190261 0.103130 0.110039 0.334226 -0.352696 -0.350463 0.307309 -0.208597 -0.209014 -0.293305 -0.379919 -0.843486 -0.132222 -0.285091 0.263840 0.271669 0.333346 0.269525 0.272484 0.290791 0.240354 0.241286 0.230773 0.234332 0.239959 0.230017 0.253595</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl O O N N 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="21">-0.076067 -0.211632 -0.201921 -0.216275 -0.046379 0.068364 0.190623 0.190261 0.103130 0.110039 0.334226 -0.083171 -0.077979 0.307309 0.031757 0.032272 -0.002514 -0.149146 -0.139177 -0.132222 -0.031496</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.48030952e+00 -9.36517683e-01 -5.70392830e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26234306e+02 -3.79992253e+00 2.35654570e+02 9.99725529e+00 8.00966584e+00 1.37511641e+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">-6.1775 -0.0014 0.0012 0.0013 2.0477 4.6853 17.9616 27.5112 37.3352</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">17.7986 27.4450 37.3210 77.4757 105.8197 114.8607 139.5007 151.8309 180.0005 186.6177 220.1124 240.7266 244.3651 263.0801 307.4886 324.5088 341.6457 357.5015 391.2940 412.8735 448.0946 454.7941 487.3372 501.4455 523.2307 541.7995 566.0557 580.7074 614.9369 635.9653 659.5345 682.7232 696.3484 714.3140 726.3249 753.3376 787.7950 793.0539 797.9614 839.7614 857.3513 868.7260 908.2237 919.6550 927.8669 976.2246 978.0870 985.7326 1008.1349 1014.4796 1042.5775 1072.2695 1077.1381 1090.9232 1126.5847 1159.0402 1165.1224 1172.3748 1190.6959 1196.7266 1265.9714 1282.7311 1285.3172 1305.5134 1325.6642 1377.9977 1392.3211 1397.6456 1417.1817 1421.1986 1453.8834 1454.1023 1459.0844 1467.4362 1474.9205 1486.0158 1517.1388 1586.5171 1613.4364 1615.1880 1618.1695 1627.8113 1674.9489 2952.4923 3020.4885 3033.1984 3087.8009 3094.4266 3130.1201 3140.9584 3154.1727 3158.3287 3165.5369 3175.5534 3179.5188 3570.3605</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">7.8882 5.4924 7.6357 7.3477 4.8275 5.9447 5.1055 7.0814 6.6502 1.1219 3.7154 6.0093 5.8258 3.9994 3.5552 6.3537 3.7116 10.2255 3.7591 3.2185 2.9742 4.6514 1.8161 4.2392 7.0258 2.1263 4.6734 5.1826 7.0639 6.3260 4.7965 6.6027 5.2971 3.4167 3.1378 3.9268 5.1772 1.2842 1.7326 5.2390 5.7003 1.4480 1.3967 7.5352 1.3330 1.4189 2.5637 1.6807 1.3499 2.0874 1.5083 2.6677 3.3124 2.8557 1.7245 1.8997 1.4418 1.9760 2.2062 2.9653 3.1455 1.3596 1.4714 2.5596 1.4067 4.0561 1.5619 1.3007 5.5659 2.4580 2.5563 2.5038 1.3947 1.3170 1.0489 1.2996 2.1328 5.0309 7.4690 7.1033 7.7432 10.2835 11.8731 1.0403 1.0969 1.0589 1.0952 1.1064 1.0899 1.0865 1.0907 1.0927 1.0957 1.1004 1.0954 1.0762</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0015 0.0024 0.0063 0.0260 0.0318 0.0462 0.0585 0.0962 0.1269 0.0230 0.1061 0.2052 0.2050 0.1631 0.1980 0.3942 0.2552 0.7700 0.3391 0.3233 0.3518 0.5668 0.2541 0.6280 1.1333 0.3677 0.8823 1.0297 1.5738 1.5075 1.2293 1.8133 1.5133 1.0271 0.9753 1.3130 1.8931 0.4759 0.6500 2.1768 2.4687 0.6439 0.6788 3.7549 0.6761 0.7967 1.4450 0.9622 0.8083 1.2658 0.9659 1.8071 2.2643 2.0024 1.2896 1.5036 1.1532 1.6002 1.8429 2.5022 2.9702 1.3180 1.4322 2.5703 1.4566 4.5380 1.7839 1.4970 6.5862 2.9251 3.1836 3.1192 1.7494 1.6709 1.3444 1.6908 2.8924 7.4607 11.4556 10.9184 11.9459 16.0545 19.6253 5.3433 5.8960 5.7400 6.1522 6.2420 6.2918 6.3156 6.3931 6.4221 6.4689 6.5381 6.5247 8.0826</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.3467 0.6420 0.4895 3.6114 0.3692 0.5383 0.0160 5.7784 0.5365 1.9003 0.2842 0.1395 0.7553 3.8283 2.0521 18.3034 2.7716 5.2176 5.6983 2.0228 12.9237 2.1455 39.5212 33.7849 6.9481 65.5889 14.6243 8.0585 52.3461 12.2889 0.3734 0.9361 17.1441 2.3728 97.5283 0.3586 1.0707 39.3964 23.8288 0.2732 65.5773 42.3635 0.0353 12.1006 0.1016 2.8554 40.7230 13.1821 0.0146 5.5067 5.9982 14.3440 44.4140 43.7380 11.3223 79.6541 0.3810 9.7032 38.1148 22.9939 480.9332 6.3173 5.4602 103.0030 14.5421 22.5263 34.2063 15.3564 8.7310 38.5493 5.5422 7.6841 14.9400 45.5304 13.1344 34.8309 153.0475 71.5560 22.4798 69.7658 141.7561 303.4501 79.0739 35.7074 24.2710 26.8885 18.3528 1.9650 17.7121 1.6416 4.7822 2.4482 4.9794 20.0332 3.3511 29.7766</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">17 8 8 7 7 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</array>
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</module>
