<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256441</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-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.17827"
                        y3="3.22894"
                        z3="0.00046"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.85586"
                        y3="-2.95799"
                        z3="0.00071"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.3238"
                        y3="-1.43194"
                        z3="-0.0014"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.71771"
                        y3="0.69697"
                        z3="-0.00023"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.9707"
                        y3="-0.26652"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.22737"
                        y3="0.54514"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.70514"
                        y3="0.50395"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.26583"
                        y3="-0.79936"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.11338"
                        y3="-0.8690"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.90289"
                        y3="-1.75874"
                        z3="0.00039"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.68305"
                        y3="1.59331"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61215"
                        y3="-1.08881"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6527"
                        y3="1.50997"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.44581"
                        y3="-1.22278"
                        z3="-0.00035"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.51252"
                        y3="0.00442"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.06673"
                        y3="1.3268"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.01914"
                        y3="1.14407"
                        z3="-0.00039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.41018"
                        y3="-0.18908"
                        z3="-0.00059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.98635"
                        y3="-2.12142"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.37943"
                        y3="2.56395"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.75045"
                        y3="-2.27092"
                        z3="-0.00049"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.79227"
                        y3="2.15385"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.77361"
                        y3="1.93306"
                        z3="-0.00052"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.46902"
                        y3="-0.45019"
                        z3="-0.00095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C13H6ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</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/C13H6ClNO3/c14-11-6-7(15(17)18)5-10-12(11)8-3-1-2-4-9(8)13(10)16/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,12,16,15,7,9,8,11,6,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s1s6;s8;s7;s9;s5s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;/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-19067.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=000256441.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000256441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 10 5 5 15 7 8 11 9 13 10 12 10 14 16 15 19 17 20 18 21 16 22 18 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7117 1.2002 1.2177 1.2192 1.4831 1.4783 1.4321 1.3884 1.4324 1.382 1.5121 1.3771 1.5023 1.3786 1.4091 1.4163 1.0983 1.4146 1.0888 1.4137 1.0915 1.3955 1.1002 1.3893 1.0917 1.0906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 4 7 7 8 6 6 9 6 6 10 7 7 10 2 2 8 1 1 6 8 8 15 7 7 17 9 9 18 5 5 12 11 11 15 13 13 18 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 15 15 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 6 16 16 15 19 19 17 20 20 18 21 21 12 16 16 15 22 22 18 23 23 17 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">125.3569 117.3819 117.2612 108.5478 132.5736 118.8785 108.1565 131.6894 120.1541 109.2372 122.2781 128.4847 109.757 121.4296 128.8134 127.1359 128.5627 104.3014 121.8719 118.0533 120.0747 117.3412 122.0531 120.6057 118.2956 122.1787 119.5257 118.1427 121.076 120.7814 118.9488 119.1556 121.8956 119.5319 120.3575 120.1106 121.3377 118.7282 119.9341 120.6403 119.1595 120.2002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 1 1 6 6 8 8 19 19 7 7 20 20 9 9 21 21 5 5 12 12 13 13 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">12 16 12 16 9 13 9 13 10 12 10 12 1 16 1 16 10 14 10 14 17 20 17 20 2 9 2 9 15 19 15 19 2 8 2 8 18 21 18 21 15 22 15 22 5 16 5 16 18 23 18 23 17 24 17 24 11 22 11 22 14 24 14 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.0604 179.9392 179.9963 -0.0041 0.0008 179.9957 -179.9916 0.0032 0.0073 -179.9854 -179.9991 0.0083 -0.0173 179.9842 179.9909 -0.0077 -0.0087 179.9863 179.9958 -0.0092 -179.9876 0.0151 0.0067 -179.9905 179.9828 -0.012 -0.0252 179.98 -0.0036 179.9974 -179.9947 0.0063 -179.9821 0.0126 0.0233 -179.9819 0.0056 -179.9947 179.9995 -0.0008 -179.9959 0.0038 0.0027 -179.9976 179.9979 -0.0017 -0.0031 179.9973 -0.0011 -180.0 179.9963 -0.0026 0.0002 -179.9984 -179.9995 0.0019 -179.9974 0.0028 0.0022 -179.9976 -0.0025 179.9961 179.9964 -0.005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 7750 NPrTT= 40298 LenC2= 6828 LenP2D= 22908.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 200 RedAO= T EigKep= 2.12D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 142</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="66">0.00592 0.00672 0.01214 0.01434 0.01577 0.01623 0.01684 0.01701 0.01796 0.02002 0.02018 0.02054 0.02066 0.02076 0.02120 0.02125 0.02149 0.02186 0.02190 0.02215 0.09634 0.14139 0.15999 0.16000 0.16000 0.16003 0.16031 0.18163 0.21996 0.22667 0.23775 0.24451 0.24556 0.24981 0.25000 0.25000 0.25000 0.25010 0.25130 0.26078 0.29372 0.30526 0.31432 0.32811 0.33694 0.33870 0.34609 0.34631 0.34650 0.34775 0.35171 0.36097 0.38821 0.40933 0.41051 0.42776 0.44432 0.45320 0.46035 0.46949 0.47477 0.48779 0.49297 0.77354 0.96057 1.03165</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.07534006D-06.</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">0.00095876 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">3.43780 2.37985 2.43723 2.43958 2.80999 2.81064 2.70889 2.65948 2.70299 2.66176 2.85431 2.63911 2.83061 2.64998 2.66639 2.67428 2.06509 2.68431 2.06379 2.67942 2.06865 2.66484 2.06561 2.67518 2.06979 2.06882 2.17411 2.05100 2.05807 1.89411 2.33529 2.05378 1.88798 2.30553 2.08967 1.89750 2.15150 2.23419 1.91018 2.12858 2.24443 2.21113 2.23705 1.83501 2.12160 2.04946 2.11213 2.03440 2.13232 2.11646 2.06646 2.11867 2.09806 2.06302 2.09805 2.12211 2.08002 2.06283 2.14034 2.07422 2.12294 2.08602 2.12013 2.07904 2.08401 2.09850 2.09534 2.08935 0.00039 -3.14118 3.14135 -0.00021 0.00001 -3.14156 3.14156 -0.00001 -0.00004 3.14154 3.14158 -0.00002 0.00007 -3.14154 -3.14156 0.00001 0.00003 -3.14155 -3.14158 0.00002 3.14155 -0.00005 -0.00002 3.14157 3.14128 0.00006 -0.00030 -3.14152 0.00004 -3.14158 -3.14157 -0.00001 -3.14126 -0.00005 0.00032 3.14153 0.00000 3.14157 -3.14159 -0.00001 3.14156 0.00000 -0.00002 -3.14157 3.14158 -0.00004 0.00002 3.14158 0.00000 3.14159 -3.14159 0.00001 -0.00001 3.14158 -3.14159 0.00000 -3.14159 -0.00004 0.00003 3.14159 0.00002 -3.14157 -3.14158 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">0.00018 -0.00048 0.00008 -0.00005 -0.00059 -0.00023 0.00036 -0.00041 0.00017 -0.00003 0.00007 -0.00022 0.00012 0.00008 0.00009 0.00047 0.00001 0.00022 0.00017 0.00026 0.00006 0.00061 -0.00010 0.00010 0.00003 0.00007 -0.00080 0.00049 0.00031 0.00006 0.00001 -0.00007 0.00000 -0.00018 0.00017 -0.00007 -0.00004 0.00010 0.00003 -0.00015 0.00012 0.00004 -0.00001 -0.00003 -0.00034 0.00016 0.00018 0.00042 -0.00020 -0.00023 -0.00003 -0.00004 0.00007 0.00004 -0.00003 -0.00001 0.00032 0.00039 -0.00071 0.00022 -0.00008 -0.00014 -0.00006 0.00007 0.00000 0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">0.00081 0.00022 0.00039 0.00035 -0.00154 -0.00011 0.00015 -0.00024 0.00000 -0.00007 -0.00039 -0.00005 -0.00050 -0.00003 -0.00049 -0.00008 0.00000 -0.00032 -0.00016 -0.00034 -0.00008 0.00022 -0.00001 -0.00011 -0.00006 -0.00008 -0.00015 0.00006 0.00009 -0.00008 0.00052 -0.00044 -0.00004 -0.00001 0.00005 -0.00007 -0.00003 0.00010 0.00000 -0.00006 0.00006 -0.00014 -0.00005 0.00019 -0.00035 -0.00042 0.00078 0.00014 -0.00016 0.00002 -0.00009 -0.00015 0.00024 -0.00007 -0.00015 0.00022 0.00001 -0.00001 0.00000 -0.00044 0.00052 -0.00008 0.00005 0.00018 -0.00023 0.00012 0.00015 -0.00026 -0.00034 -0.00033 0.00034 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">0.00103 -0.00030 0.00032 0.00017 -0.00199 -0.00073 0.00087 -0.00094 0.00041 -0.00002 0.00020 -0.00043 0.00035 0.00024 0.00018 0.00119 0.00001 0.00051 0.00053 0.00064 0.00018 0.00153 -0.00033 0.00033 0.00011 0.00021 -0.00351 0.00212 0.00139 0.00029 0.00030 -0.00060 -0.00005 -0.00068 0.00073 -0.00026 -0.00030 0.00056 0.00010 -0.00066 0.00056 0.00013 -0.00004 -0.00008 -0.00146 0.00072 0.00074 0.00200 -0.00093 -0.00107 -0.00017 -0.00036 0.00053 0.00020 -0.00025 0.00005 0.00132 0.00158 -0.00290 0.00106 -0.00027 -0.00079 -0.00025 0.00039 -0.00014 0.00015 0.00006 -0.00022 0.00049 0.00048 -0.00059 -0.00061 -0.00001 -0.00016 0.00016 0.00001 0.00032 0.00021 0.00018 0.00007 -0.00019 -0.00021 0.00000 -0.00003 -0.00031 -0.00022 -0.00018 -0.00009 0.00021 0.00016 0.00004 -0.00001 0.00122 -0.00049 0.00133 -0.00038 -0.00008 0.00002 -0.00021 -0.00011 -0.00126 0.00049 -0.00136 0.00039 0.00006 0.00001 0.00017 0.00012 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00005 -0.00007 -0.00005 0.00002 -0.00002 0.00007 0.00003 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00003 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">0.00184 -0.00008 0.00070 0.00053 -0.00353 -0.00084 0.00102 -0.00118 0.00041 -0.00008 -0.00018 -0.00048 -0.00015 0.00021 -0.00032 0.00112 0.00002 0.00020 0.00037 0.00029 0.00010 0.00175 -0.00035 0.00023 0.00005 0.00013 -0.00366 0.00218 0.00148 0.00021 0.00083 -0.00104 -0.00009 -0.00069 0.00078 -0.00033 -0.00034 0.00067 0.00010 -0.00072 0.00062 -0.00002 -0.00009 0.00011 -0.00182 0.00030 0.00152 0.00214 -0.00109 -0.00105 -0.00026 -0.00051 0.00077 0.00013 -0.00040 0.00027 0.00133 0.00157 -0.00290 0.00062 0.00025 -0.00087 -0.00020 0.00057 -0.00037 0.00027 0.00021 -0.00048 0.00016 0.00014 -0.00025 -0.00027 -0.00001 -0.00016 0.00016 0.00001 0.00032 0.00021 0.00018 0.00007 -0.00018 -0.00021 0.00000 -0.00003 -0.00031 -0.00022 -0.00018 -0.00009 0.00021 0.00016 0.00005 -0.00001 0.00117 -0.00050 0.00129 -0.00038 -0.00008 0.00002 -0.00022 -0.00011 -0.00121 0.00049 -0.00131 0.00039 0.00006 0.00001 0.00018 0.00012 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00005 -0.00007 -0.00005 0.00002 -0.00002 0.00007 0.00004 0.00000 -0.00002 0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">3.43964 2.37977 2.43793 2.44011 2.80646 2.80979 2.70990 2.65830 2.70340 2.66167 2.85412 2.63864 2.83046 2.65018 2.66608 2.67540 2.06511 2.68451 2.06416 2.67972 2.06875 2.66659 2.06526 2.67541 2.06984 2.06896 2.17045 2.05318 2.05955 1.89433 2.33612 2.05274 1.88789 2.30484 2.09045 1.89717 2.15117 2.23485 1.91028 2.12786 2.24504 2.21111 2.23696 1.83511 2.11978 2.04976 2.11364 2.03654 2.13124 2.11541 2.06620 2.11815 2.09883 2.06315 2.09765 2.12238 2.08135 2.06440 2.13744 2.07484 2.12319 2.08515 2.11993 2.07961 2.08364 2.09877 2.09555 2.08887 0.00055 -3.14103 3.14110 -0.00048 0.00000 3.14146 -3.14146 0.00000 0.00028 -3.14143 -3.14142 0.00005 -0.00011 3.14144 -3.14156 -0.00002 -0.00028 3.14141 3.14142 -0.00007 -3.14142 0.00011 0.00003 3.14156 -3.14074 -0.00044 0.00099 3.14128 -0.00005 -3.14156 3.14140 -0.00012 3.14071 0.00044 -0.00099 -3.14126 0.00006 3.14159 -3.14141 0.00012 3.14153 -0.00003 -0.00002 -3.14158 -3.14157 0.00001 -0.00005 3.14153 0.00002 3.14157 -3.14151 0.00004 -0.00001 3.14156 -3.14154 0.00003 -3.14158 -0.00002 0.00002 3.14158 -0.00003 3.14159 -3.14158 0.00003</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">0.000797 0.000179 0.005279 0.000959</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">-8.216348e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 10 5 5 15 7 8 11 9 13 10 12 10 14 16 15 19 17 20 18 21 16 22 18 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8192 1.2594 1.2897 1.291 1.487 1.4873 1.4335 1.4073 1.4304 1.4085 1.5104 1.3966 1.4979 1.4023 1.411 1.4152 1.0928 1.4205 1.0921 1.4179 1.0947 1.4102 1.0931 1.4156 1.0953 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0006|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0006|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">3 3 4 7 7 8 6 6 9 6 6 10 7 7 10 2 2 8 1 1 6 8 8 15 7 7 17 9 9 18 5 5 12 11 11 15 13 13 18 14 14 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 15 15 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 6 16 16 15 19 19 17 20 20 18 21 21 12 16 16 15 22 22 18 23 23 17 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">124.5673 117.5137 117.919 108.5247 133.8022 117.6731 108.1735 132.0969 119.7295 108.7187 123.2719 128.0094 109.445 121.9588 128.5962 126.6882 128.1736 105.1381 121.5588 117.4254 121.0159 116.5627 122.1731 121.2642 118.3995 121.3906 120.2099 118.2025 120.2093 121.5882 119.1762 118.1915 122.6323 118.8441 121.6358 119.5201 121.4746 119.1201 119.4052 120.235 120.0539 119.7111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0008|-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-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 =    0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0007|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 1 1 6 6 8 8 19 19 7 7 20 20 9 9 21 21 5 5 12 12 13 13 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">12 16 12 16 9 13 9 13 10 12 10 12 1 16 1 16 10 14 10 14 17 20 17 20 2 9 2 9 15 19 15 19 2 8 2 8 18 21 18 21 15 22 15 22 5 16 5 16 18 23 18 23 17 24 17 24 11 22 11 22 14 24 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.0222 -179.9761 179.9863 -0.0121 0.0004 180.0016 -180.0017 -0.0005 -0.0023 -180.003 -180.0005 -0.0012 0.0042 180.0029 -179.9981 0.0006 0.0016 180.0022 180.0006 0.0011 -180.0022 -0.0026 -0.0009 179.9987 -180.0181 0.0032 -0.0174 180.004 0.0021 -179.9995 180.0012 -0.0004 180.0188 -0.0029 0.0182 -180.0035 -0.0003 179.999 -179.9996 -0.0004 179.9979 0.0 -0.0009 -179.9987 -180.0006 -0.0024 0.001 179.9992 -0.0001 179.9999 -179.9997 0.0003 -0.0008 179.9991 -180.0 -0.0001 -179.9999 -0.002 0.0018 179.9997 0.001 180.0011 -179.9991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.178267"
                                 y3="3.228938"
                                 z3="0.000464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.855855"
                                 y3="-2.957986"
                                 z3="0.000709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.3238"
                                 y3="-1.431937"
                                 z3="-0.001397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.717709"
                                 y3="0.696973"
                                 z3="-0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.970696"
                                 y3="-0.266519"
                                 z3="-0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.227369"
                                 y3="0.545139"
                                 z3="0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.705136"
                                 y3="0.503945"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.265834"
                                 y3="-0.799358"
                                 z3="0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.113378"
                                 y3="-0.868997"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.902888"
                                 y3="-1.758736"
                                 z3="0.000386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.683051"
                                 y3="1.593311"
                                 z3="0.000272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.612147"
                                 y3="-1.088805"
                                 z3="0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.652701"
                                 y3="1.509965"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.445813"
                                 y3="-1.22278"
                                 z3="-0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.512521"
                                 y3="0.00442"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.066726"
                                 y3="1.326803"
                                 z3="0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.019145"
                                 y3="1.144071"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.410178"
                                 y3="-0.189078"
                                 z3="-0.000585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.986348"
                                 y3="-2.121417"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.37943"
                                 y3="2.563953"
                                 z3="0.000199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.750447"
                                 y3="-2.270921"
                                 z3="-0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.792274"
                                 y3="2.15385"
                                 z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.773612"
                                 y3="1.933061"
                                 z3="-0.00052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.469024"
                                 y3="-0.450194"
                                 z3="-0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H6ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6ClNO3/c14-11-6-7(15(17)18)5-10-12(11)8-3-1-2-4-9(8)13(10)16/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,12,16,15,7,9,8,11,6,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s1s6;s8;s7;s9;s5s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.272754 0.000000 6.237724 5.399783 0.000000 5.197825 6.665084 2.165046 0.000000 5.157590 5.526264 1.217737 1.219158 0.000000 2.714280 3.559056 4.962053 4.947408 4.275809 0.000000 3.312521 3.564582 6.332117 6.425745 5.727887 1.478341 0.000000 4.029248 2.432665 4.106975 4.696616 3.742983 1.432104 2.362905 0.000000 4.695179 2.438286 6.461746 7.008282 6.113832 2.357289 1.432352 2.380231 0.000000 5.103507 1.200172 5.236895 6.133646 5.096914 2.400868 2.400693 1.512057 1.502305 0.000000 1.711748 4.804429 4.733622 4.133024 3.777245 1.388355 2.624911 2.428772 3.725987 3.708291 0.000000 4.549606 3.095944 2.733277 3.582390 2.497781 2.460405 3.679840 1.377076 3.732004 2.602731 2.838479 0.000000 3.311986 4.815729 7.571417 7.415113 6.857498 2.610196 1.382011 3.721669 2.439330 3.707594 3.336793 4.994250 0.000000 5.740361 3.117503 7.772428 8.386211 7.477904 3.672046 2.451843 3.735721 1.378603 2.598791 4.997788 5.059734 2.845509 0.000000 3.980736 4.485734 2.311678 2.311381 1.483133 2.792736 4.247135 2.386139 4.707632 3.843662 2.423125 1.416268 5.380166 6.083401 0.000000 2.680372 5.186607 3.564412 2.724775 2.482695 2.423607 3.860575 2.786355 4.721738 4.282424 1.409107 2.458008 4.722980 6.073587 1.395503 0.000000 4.686677 5.180085 8.731583 8.748286 8.113404 3.838787 2.400916 4.705100 2.772073 4.258796 4.723607 6.057820 1.414584 2.435301 6.630344 6.088614 0.000000 5.721596 4.505559 8.821965 9.170791 8.381232 4.246760 2.792406 4.715669 2.395325 3.842514 5.396100 6.089163 2.444478 1.413697 6.925403 6.651931 1.389314 0.000000 5.647606 2.962763 2.437020 3.924749 2.716300 3.465698 4.529854 2.169795 4.286760 2.911910 3.936723 1.098323 5.891325 5.505990 2.189987 3.449157 6.835888 6.682027 0.000000 2.642729 5.728271 7.803873 7.338596 6.952386 2.950759 2.167557 4.278935 3.443244 4.567912 3.212621 5.410668 1.088838 3.934021 5.521086 4.615067 2.169039 3.420982 6.404117 0.000000 6.758938 2.975016 8.117719 8.973186 7.977072 4.510241 3.447199 4.277384 2.155316 2.893255 5.881173 5.491340 3.937022 1.091513 6.663478 6.839819 3.425547 2.183876 5.738743 5.025504 0.000000 2.826455 6.280105 3.899159 2.414496 2.692000 3.421432 4.790499 3.886430 5.762207 5.381687 2.182436 3.450726 5.482914 7.093332 2.167559 1.100194 6.885861 7.573944 4.350566 5.187939 7.898468 0.000000 5.118633 6.266671 9.699800 9.571473 9.016711 4.753383 3.384955 5.732550 3.863725 5.349006 5.467230 7.064672 2.162701 3.423797 7.537068 6.867152 1.091662 2.153035 7.882630 2.475910 4.326700 7.569107 0.000000 6.740023 5.250748 9.841911 10.251123 9.441507 5.335320 3.882942 5.745478 3.381680 4.749935 6.482588 7.109909 3.431312 2.165704 7.994482 7.742432 2.154955 1.090567 7.640390 4.316327 2.503708 8.661991 2.482640 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6785805 0.2678299 0.1920352</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.987403"
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                                 y3="-2.295591"
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                              </property>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H6ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6ClNO3/c14-11-6-7(15(17)18)5-10-12(11)8-3-1-2-4-9(8)13(10)16/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,12,16,15,7,9,8,11,6,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s1s6;s8;s7;s9;s5s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.430984 0.000000 6.403963 5.434736 0.000000 5.283590 6.769075 2.284593 0.000000 5.246718 5.557776 1.289727 1.290972 0.000000 2.823125 3.608238 5.044776 5.024737 4.303372 0.000000 3.422307 3.611898 6.415210 6.512048 5.762523 1.487324 0.000000 4.135501 2.477978 4.167875 4.773994 3.759317 1.433481 2.371026 0.000000 4.805100 2.482225 6.524900 7.094226 6.140100 2.363288 1.430361 2.388885 0.000000 5.204360 1.259365 5.283394 6.212034 5.111401 2.392903 2.390841 1.510434 1.497893 0.000000 1.819208 4.858790 4.803975 4.170220 3.779901 1.407337 2.662778 2.430910 3.754103 3.712143 0.000000 4.672649 3.124153 2.774194 3.658250 2.503104 2.490345 3.712968 1.396557 3.756316 2.613368 2.854341 0.000000 3.416720 4.882141 7.689550 7.525883 6.923551 2.646694 1.408542 3.757112 2.455230 3.721590 3.405837 5.057068 0.000000 5.872492 3.152818 7.848263 8.495378 7.524698 3.704888 2.477051 3.765636 1.402307 2.613591 5.056331 5.101397 2.871315 0.000000 4.086885 4.513879 2.376219 2.382306 1.486984 2.816618 4.277448 2.391786 4.726852 3.845772 2.428850 1.415168 5.443034 6.124742 0.000000 2.768575 5.240321 3.640530 2.759532 2.486151 2.453144 3.901389 2.800782 4.754230 4.295720 1.410995 2.478620 4.793909 6.133124 1.410172 0.000000 4.794507 5.239939 8.842527 8.862853 8.178574 3.877013 2.430016 4.741818 2.793480 4.276140 4.795621 6.118126 1.420478 2.456815 6.691620 6.161796 0.000000 5.856961 4.548131 8.918911 9.292266 8.444098 4.291767 2.829719 4.754157 2.419957 3.859868 5.474173 6.144725 2.474201 1.417890 6.984088 6.729329 1.415646 0.000000 5.765191 2.970966 2.464803 4.011960 2.731603 3.486223 4.550995 2.184003 4.300396 2.920616 3.947111 1.092798 5.941115 5.531939 2.191374 3.467588 6.881589 6.719692 0.000000 2.722765 5.793196 7.925181 7.439175 7.015915 2.979403 2.186134 4.307131 3.456336 4.576732 3.277159 5.469502 1.092109 3.963305 5.582303 4.682021 2.184402 3.459314 6.451251 0.000000 6.886793 2.976696 8.158471 9.062342 7.999139 4.529916 3.465404 4.289698 2.170157 2.896264 5.924229 5.507741 3.965857 1.094684 6.680873 6.880495 3.458154 2.198818 5.738145 5.057903 0.000000 2.903974 6.323779 3.955878 2.403807 2.675494 3.450670 4.835897 3.893443 5.794161 5.388402 2.191725 3.456380 5.564140 7.154753 2.168501 1.093072 6.970134 7.659311 4.353658 5.271586 7.939114 0.000000 5.225545 6.328737 9.823691 9.695687 9.093748 4.800502 3.421134 5.775857 3.888726 5.370258 5.552458 7.133663 2.175240 3.444390 7.610407 6.953416 1.095285 2.174000 7.935777 2.503040 4.360400 7.671357 0.000000 6.873281 5.300126 9.942025 10.377879 9.509465 5.385035 3.924342 5.791510 3.417358 4.780005 6.564493 7.171434 3.459074 2.182599 8.058030 7.824078 2.176888 1.094774 7.684730 4.353091 2.539620 8.751560 2.496014 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6477919 0.2623538 0.1867291</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= 192 192 193 193 193 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 7750 NPrTT= 40298 LenC2= 6802 LenP2D= 22768.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 200 RedAO= T EigKep= 2.18D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24.</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">-1237.93097348465</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1237.37966907329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.551304411360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.99060205728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.389067016010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.13085126783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.140249210546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.24356709483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112715827000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.22630429035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017262804474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.25115141797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024847127622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31113487840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059983460429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31157610796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000441229562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31183362430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257516337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31185585462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022230317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31185686681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001012193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175680581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000100060999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175565559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001150220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175715207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001496483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175700308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000148999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175719295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175721025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175721127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175721133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175721134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.31175721135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1238.31175721</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.234678556868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.524282134176e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.743698502089e+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=206216248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      140998 IEndB=      140998 NGot=   402653184 MDV=   200497137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497137 LenY=   200456696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.22746537e+00 1.15035582e+00 1.74621154e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013613213 0.048665550 0.000002491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003077718 -0.088118261 0.000017567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026874464 -0.094351119 -0.000036361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059159136 0.077903339 0.000053319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070702174 0.015176410 -0.000063629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007506024 -0.012874512 0.000002579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012113412 -0.014521127 0.000005696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009022462 0.007703210 -0.000008083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013546749 0.006023056 -0.000002693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003115208 0.083676693 -0.000019436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017891098 -0.030683258 -0.000006460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015704333 -0.010119050 0.000008987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009477931 0.014715082 0.000001994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012461359 -0.007561060 0.000002765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011215866 -0.006035696 0.000040539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007522470 0.009410420 0.000007878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001160603 0.015808170 0.000004422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010402829 -0.014168392 -0.000007380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000883442 0.002923690 -0.000001632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869915 0.001595890 -0.000004115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146514 -0.002519313 0.000001303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001873622 -0.004120076 0.000001458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002199048 0.001366704 -0.000001536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003272030 0.000103650 0.000000326</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094351119</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025209067</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33594106196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33601841276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077350799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33596001145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058401310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33604282870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082817247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33604981797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006989272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605092633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001108355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605106095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605108609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605108693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605108701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605108707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-1238.33605109</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.233494996016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.482149117791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.723407277072e+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=206216248.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      140998 IEndB=      140998 NGot=   402653184 MDV=   200497137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200497137 LenY=   200456696</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-100.739015 -18.814283 -18.813825 -18.790232 -14.225298 -10.020319 -10.012841 -10.000062 -9.978330 -9.969067 -9.961807 -9.961559 -9.960645 -9.947182 -9.947016 -9.946539 -9.945841 -9.944679 -9.217976 -7.043856 -7.029975 -7.029546 -1.123742 -0.981513 -0.969113 -0.867270 -0.829222 -0.811661 -0.781721 -0.728280 -0.719384 -0.716978 -0.662552 -0.647458 -0.591124 -0.574840 -0.555585 -0.532621 -0.506210 -0.497182 -0.484460 -0.483058 -0.455881 -0.449837 -0.440120 -0.431482 -0.428931 -0.422218 -0.417961 -0.398413 -0.390389 -0.377901 -0.367731 -0.355910 -0.351457 -0.340350 -0.326134 -0.303225 -0.302122 -0.282221 -0.270486 -0.266988 -0.265615 -0.252234 -0.245007 -0.235784 -0.160107 -0.142714 -0.095786 -0.072959 -0.050606 -0.039018 -0.018161 0.047644 0.071869 0.075947 0.092195 0.096835 0.104112 0.114903 0.117263 0.125627 0.130363 0.139741 0.156471 0.163249 0.170186 0.187459 0.191484 0.208975 0.221080 0.224899 0.238719 0.240362 0.249119 0.254595 0.264446 0.265687 0.267514 0.283694 0.288183 0.292294 0.308594 0.312954 0.316769 0.327300 0.341085 0.341365 0.348607 0.349621 0.352332 0.358807 0.363866 0.369572 0.379497 0.393712 0.397065 0.407542 0.422132 0.428710 0.435345 0.445839 0.464616 0.480945 0.488892 0.491844 0.509051 0.520630 0.523132 0.529273 0.544396 0.549190 0.561451 0.572964 0.593835 0.601237 0.609729 0.648922 0.659429 0.660643 0.663202 0.672769 0.689775 0.711837 0.724596 0.740245 0.761868 0.769201 0.784797 0.815188 0.823297 0.839234 0.862454 0.895225 0.914374 0.922980 0.936059 0.969728 0.973422 0.996666 1.027444 1.030708 1.064837 1.113360 1.116199 1.137529 1.169975 1.175684 1.180544 1.217024 1.258523 1.308393 1.361980 1.376228 1.434438 1.538486 1.678305 1.753352 5.844388 5.882688 5.923551 8.833592 22.189644 22.409490 22.478688 22.521328 22.549921 22.573515 22.592803 22.637702 22.671284 22.682008 22.697667 22.751109 22.767604 31.331667 41.435604 41.521511 41.550317 217.742795</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">137.016812 29.116661 29.116703 29.116675 22.046760 15.954171 15.955155 15.954250 15.952103 15.953334 15.952409 15.952642 15.951320 15.955663 15.950855 15.954478 15.954468 15.955922 21.398240 20.479054 20.497721 20.497621 2.498116 2.651056 2.817370 1.665108 1.710922 2.310552 1.636808 2.027029 1.759179 1.799403 1.925841 1.615303 1.820660 1.653745 1.753312 1.679723 1.892285 1.583079 1.620988 1.694079 1.575512 2.301141 1.530061 1.708368 1.660865 1.070048 1.343243 2.092306 1.565372 1.357373 1.773639 1.214114 1.535491 1.540295 1.815830 1.284402 2.388529 2.410294 2.400894 1.656344 1.359368 2.588367 1.414105 2.363965 2.060972 2.104504 1.693072 1.546456 2.786993 1.704529 1.875388 3.034137 1.962351 1.346368 1.919589 1.217952 1.489722 1.521045 1.658928 1.691555 1.527026 1.864715 2.054623 1.653482 1.816363 2.017721 1.605426 1.696022 1.258897 1.614218 1.937147 1.792969 1.287525 2.136465 1.957812 1.408740 1.314444 1.662230 1.353496 1.536092 1.366042 1.740760 2.148383 2.077798 1.772821 1.453152 1.467448 1.944930 1.787625 2.389664 1.547768 2.365586 2.274009 2.111519 2.090402 1.504597 2.265412 1.616849 1.473651 2.299633 2.225265 2.002323 1.615114 2.146137 2.539094 1.641327 2.568686 2.732402 1.882412 2.783194 2.429107 2.083319 3.303557 3.196994 2.352183 2.468081 2.875545 2.867851 2.559123 2.913747 2.594744 2.630152 2.351647 2.787861 2.593555 2.312897 2.403131 2.606266 2.351170 2.442301 2.741797 2.775630 2.806966 2.808046 2.912886 2.818450 2.764700 2.856651 2.973751 2.839505 2.906644 3.031022 2.943217 3.103005 2.989335 2.940724 2.976837 3.105962 2.845087 3.070368 3.354369 3.515724 2.945333 4.856063 5.175152 5.361263 16.516663 16.573133 16.507498 34.893147 57.414014 57.406625 57.411924 57.410835 57.402981 57.409504 57.410382 57.399518 57.390613 57.398523 57.401306 57.387683 57.381454 80.066773 105.851631 105.842223 105.837683 561.996192</array>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1332.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-24T05:56:04.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl O O O N C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.040346 -0.097241 -0.168988 -0.177592 0.031257 0.439987 0.339874 0.230929 0.207539 -0.284673 -0.356051 -0.607305 -0.394627 -0.418528 0.412341 -0.423869 -0.224249 -0.225935 0.326841 0.274911 0.284138 0.305570 0.240843 0.244481</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">0.74384 1.22400 0.97498 1.00949 1.09355 0.92247 1.80189 1.78298 1.80240 0.22697 0.22883 0.22769 0.91620 0.67203 0.91496 0.92476 0.57943 0.96820 1.13257 0.85909 0.98209 0.86475 1.34893 1.06261 0.94256 0.40111 0.20393 0.33798 1.13277 0.85880 0.99331 0.92905 1.33621 0.91119 1.03550 0.42755 0.19947 0.36659 1.13277 0.85881 0.99244 0.92860 1.18814 1.05669 1.03973 0.35086 0.28093 0.36950 1.15966 0.83046 0.89413 0.64743 1.00037 0.94507 0.96366 0.17353 0.05357 0.31221 1.17435 0.81367 0.75510 0.45488 0.92227 0.91718 0.76243 -0.12135 -0.31965 0.19994 1.17434 0.81375 0.75364 0.45043 0.89634 0.93333 0.77786 -0.14729 -0.19876 0.21838 1.17434 0.81369 0.74983 0.49727 0.92841 0.89882 0.78521 -0.06216 -0.25340 0.23781 1.17432 0.81374 0.75060 0.47343 0.92624 0.90601 0.78685 -0.03784 -0.24921 0.23444 1.17459 0.81364 0.78972 0.34012 0.92542 0.87217 0.68366 0.44033 0.08524 0.17443 1.17444 0.81382 0.73324 0.79169 0.93607 0.77674 0.83415 0.06266 -0.07039 0.25257 1.17435 0.81390 0.75241 0.62495 0.92412 0.97032 0.72763 0.20122 0.21061 0.18339 1.17438 0.81400 0.75386 0.56472 0.91289 0.95754 0.74196 0.05075 0.19168 0.22649 1.17439 0.81398 0.75547 0.58594 0.92020 0.96190 0.72607 0.06431 0.19665 0.20799 1.17439 0.81395 0.76751 0.36666 0.78146 0.94571 0.84546 -0.07499 -0.28408 0.22963 1.17437 0.81397 0.75592 0.55839 0.93104 0.94141 0.74324 0.13885 0.15850 0.19472 1.17445 0.81410 0.76038 0.52898 0.92813 0.93190 0.73100 0.05840 0.05300 0.23442 1.17443 0.81413 0.75776 0.53514 0.94616 0.91023 0.74215 0.14118 -0.03562 0.23714 0.50133 0.16417 0.51182 0.21162 0.51123 0.20266 0.50025 0.18638 0.51413 0.24606 0.51400 0.24188</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl O O O N C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.014693 -0.135609 -0.190440 -0.198475 0.019908 0.441184 0.327973 0.230182 0.221416 -0.299303 -0.304998 -0.582883 -0.388269 -0.406901 0.434293 -0.410405 -0.214753 -0.222700 0.334502 0.276563 0.286117 0.313370 0.239803 0.244117</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.44000549e+00 1.13450032e+00 -3.87941296e-04</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">6.2019 2.8836 -0.0010</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8395</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.3833 -115.4303 -109.7958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0344 0.0039 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5135 -2.5605 3.0740 -0.0344 0.0039 0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">238.2495 -31.3177 0.0219 15.7595 -7.5789 -0.0127 -14.8778 -28.3215 0.0051 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5084.3855 -2013.5283 -113.2398 -41.0885 0.1752 39.9755 -0.0138 0.0780 -0.0180 -1090.0470 -846.8942 -346.6861 0.0128 0.0302 0.8570</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">-1238.3360511</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.511E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.936E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.3817919,-1.9036583,2.2854502,-0.0255796,0.0028782,0.0010494</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H6Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.4400055 1.1345003 -0.0003879</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="-0.19920383"
                        y3="3.34745361"
                        z3="0.00000159">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000188439 0.000126788 0.000001141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038526 0.000474533 -0.000017200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000524997 0.000081455 -0.000028526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000326286 -0.000322389 -0.000028019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.001452726 0.000253436 0.000079985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000304287 0.000808453 0.000000279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041139 0.000100747 -0.000001668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000402392 -0.000628930 -0.000011387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000077947 -0.000254677 -0.000013892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000070430 -0.000543349 0.000045508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017878 -0.000458495 0.000001250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000945028 0.000376563 -0.000006431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000225949 -0.000035469 -0.000000290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000078722 -0.000021525 0.000000743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.002092607 -0.000472386 -0.000015223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000594744 0.000377747 -0.000007442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000173621 0.000064410 -0.000000283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000114840 0.000077860 0.000000728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015627 -0.000006913 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000098121 0.000148658 0.000000839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002826 -0.000055030 -0.000000735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000044540 -0.000092430 0.000000777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000045266 0.000000810 0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000067253 0.000000132 -0.000000410</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.85544098"
                        y3="-2.99646314"
                        z3="-0.00008129"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.3721357"
                        y3="-1.51025954"
                        z3="0.00035225"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.79198331"
                        y3="0.73542353"
                        z3="0.00029316"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.99201735"
                        y3="-0.27782047"
                        z3="-0.00005104"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.22958759"
                        y3="0.55708261"
                        z3="-0.00013857"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.71620912"
                        y3="0.51136894"
                        z3="-0.00014163"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.26740923"
                        y3="-0.78748536"
                        z3="-0.00021034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.12035293"
                        y3="-0.86071019"
                        z3="-0.0002251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.90634168"
                        y3="-1.73812758"
                        z3="-0.00031834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.71285091"
                        y3="1.60226506"
                        z3="-0.00004387"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62824999"
                        y3="-1.10130781"
                        z3="-0.0001652"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.69215404"
                        y3="1.52700784"
                        z3="-0.00005771"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.47135372"
                        y3="-1.23655831"
                        z3="-0.00020324"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52933373"
                        y3="-0.01009412"
                        z3="-0.00008799"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.09780406"
                        y3="1.33242888"
                        z3="-0.00000798"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.06124319"
                        y3="1.14838789"
                        z3="-0.00003914"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.45182612"
                        y3="-0.21230964"
                        z3="-0.00010032"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.98740314"
                        y3="-2.13340101"
                        z3="-0.00021397"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41407928"
                        y3="2.58312211"
                        z3="-0.00001399"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.74844953"
                        y3="-2.29559114"
                        z3="-0.00025176"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.83853154"
                        y3="2.13624995"
                        z3="0.00004439"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83001262"
                        y3="1.92854324"
                        z3="0.00002455"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.51547498"
                        y3="-0.47150435"
                        z3="-0.00006546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H6ClNO3/c14-11-6-7(15(17)18)5-10-12(11)8-3-1-2-4-9(8)13(10)16/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,12,16,15,7,9,8,11,6,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s1s6;s8;s7;s9;s5s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256441</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-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H6ClNO3)]</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="-0.1992"
                        y3="3.34745"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.85544"
                        y3="-2.99646"
                        z3="-0.00008"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.37214"
                        y3="-1.51026"
                        z3="0.00035"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.79198"
                        y3="0.73542"
                        z3="0.00029"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.99202"
                        y3="-0.27782"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.22959"
                        y3="0.55708"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.71621"
                        y3="0.51137"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.26741"
                        y3="-0.78749"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.12035"
                        y3="-0.86071"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.90634"
                        y3="-1.73813"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.71285"
                        y3="1.60227"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62825"
                        y3="-1.10131"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.69215"
                        y3="1.52701"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.47135"
                        y3="-1.23656"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52933"
                        y3="-0.01009"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0978"
                        y3="1.33243"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.06124"
                        y3="1.14839"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.45183"
                        y3="-0.21231"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.9874"
                        y3="-2.1334"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41408"
                        y3="2.58312"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.74845"
                        y3="-2.29559"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.83853"
                        y3="2.13625"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83001"
                        y3="1.92854"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.51548"
                        y3="-0.4715"
                        z3="-0.00007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C13H6ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.59699999999987</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/C13H6ClNO3/c14-11-6-7(15(17)18)5-10-12(11)8-3-1-2-4-9(8)13(10)16/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,12,16,15,7,9,8,11,6,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s1s6;s8;s7;s9;s5s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;/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-19516.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=000256441-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000256441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.002091 0.000393 0.004609 0.001223</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.440342e-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">1286.9107534380</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-0.199204"
                                 y3="3.347454"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.855441"
                                 y3="-2.996463"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.372136"
                                 y3="-1.51026"
                                 z3="0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.791983"
                                 y3="0.735424"
                                 z3="0.000293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.992017"
                                 y3="-0.27782"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.229588"
                                 y3="0.557083"
                                 z3="-0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.716209"
                                 y3="0.511369"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.267409"
                                 y3="-0.787485"
                                 z3="-0.00021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.120353"
                                 y3="-0.86071"
                                 z3="-0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.906342"
                                 y3="-1.738128"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.712851"
                                 y3="1.602265"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.62825"
                                 y3="-1.101308"
                                 z3="-0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.692154"
                                 y3="1.527008"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.471354"
                                 y3="-1.236558"
                                 z3="-0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.529334"
                                 y3="-0.010094"
                                 z3="-0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.097804"
                                 y3="1.332429"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.061243"
                                 y3="1.148388"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.451826"
                                 y3="-0.21231"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.987403"
                                 y3="-2.133401"
                                 z3="-0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.414079"
                                 y3="2.583122"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.74845"
                                 y3="-2.295591"
                                 z3="-0.000252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.838532"
                                 y3="2.13625"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.830013"
                                 y3="1.928543"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.515475"
                                 y3="-0.471504"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H6ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6ClNO3/c14-11-6-7(15(17)18)5-10-12(11)8-3-1-2-4-9(8)13(10)16/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,12,16,15,7,9,8,11,6,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s1s6;s8;s7;s9;s5s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.430984 0.000000 6.403963 5.434737 0.000000 5.283590 6.769075 2.284594 0.000000 5.246717 5.557776 1.289728 1.290972 0.000000 2.823125 3.608238 5.044777 5.024737 4.303372 0.000000 3.422307 3.611898 6.415211 6.512048 5.762522 1.487324 0.000000 4.135501 2.477978 4.167876 4.773994 3.759317 1.433481 2.371026 0.000000 4.805100 2.482225 6.524901 7.094225 6.140100 2.363288 1.430361 2.388885 0.000000 5.204361 1.259364 5.283394 6.212034 5.111401 2.392904 2.390841 1.510435 1.497894 0.000000 1.819208 4.858790 4.803975 4.170220 3.779901 1.407337 2.662778 2.430910 3.754103 3.712144 0.000000 4.672650 3.124153 2.774194 3.658250 2.503103 2.490346 3.712968 1.396558 3.756316 2.613369 2.854341 0.000000 3.416720 4.882141 7.689551 7.525883 6.923550 2.646693 1.408542 3.757112 2.455230 3.721591 3.405837 5.057068 0.000000 5.872492 3.152819 7.848264 8.495378 7.524698 3.704888 2.477051 3.765636 1.402307 2.613591 5.056331 5.101397 2.871315 0.000000 4.086886 4.513879 2.376219 2.382305 1.486983 2.816619 4.277448 2.391786 4.726853 3.845773 2.428850 1.415168 5.443034 6.124742 0.000000 2.768575 5.240321 3.640531 2.759532 2.486151 2.453144 3.901389 2.800782 4.754230 4.295720 1.410995 2.478620 4.793908 6.133124 1.410172 0.000000 4.794507 5.239939 8.842527 8.862852 8.178574 3.877012 2.430016 4.741817 2.793480 4.276140 4.795621 6.118126 1.420478 2.456814 6.691621 6.161796 0.000000 5.856962 4.548131 8.918911 9.292266 8.444097 4.291766 2.829719 4.754157 2.419956 3.859868 5.474173 6.144725 2.474201 1.417889 6.984088 6.729329 1.415646 0.000000 5.765191 2.970966 2.464804 4.011960 2.731604 3.486223 4.550994 2.184003 4.300396 2.920617 3.947111 1.092798 5.941115 5.531940 2.191374 3.467588 6.881588 6.719692 0.000000 2.722765 5.793196 7.925181 7.439175 7.015914 2.979402 2.186134 4.307130 3.456335 4.576732 3.277159 5.469502 1.092109 3.963305 5.582303 4.682021 2.184402 3.459314 6.451251 0.000000 6.886794 2.976697 8.158472 9.062342 7.999139 4.529916 3.465404 4.289698 2.170157 2.896264 5.924229 5.507741 3.965857 1.094684 6.680873 6.880495 3.458154 2.198817 5.738146 5.057903 0.000000 2.903974 6.323779 3.955879 2.403806 2.675493 3.450671 4.835897 3.893443 5.794162 5.388403 2.191725 3.456380 5.564141 7.154753 2.168501 1.093072 6.970134 7.659312 4.353658 5.271586 7.939115 0.000000 5.225546 6.328737 9.823691 9.695687 9.093748 4.800501 3.421134 5.775857 3.888726 5.370258 5.552459 7.133664 2.175241 3.444389 7.610407 6.953416 1.095285 2.174000 7.935777 2.503040 4.360400 7.671357 0.000000 6.873281 5.300126 9.942025 10.377879 9.509465 5.385034 3.924342 5.791510 3.417358 4.780005 6.564493 7.171434 3.459074 2.182599 8.058030 7.824078 2.176888 1.094774 7.684730 4.353091 2.539620 8.751561 2.496014 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H6ClNO3</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="0.10488"
                                 y3="3.113344"
                                 z3="-0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.937207"
                                 y3="-3.232648"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.287418"
                                 y3="-1.736101"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.70282"
                                 y3="0.510409"
                                 z3="-0.000344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.904861"
                                 y3="-0.504416"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.318388"
                                 y3="0.32213"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.804916"
                                 y3="0.273474"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.181269"
                                 y3="-1.021452"
                                 z3="0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.206344"
                                 y3="-1.099402"
                                 z3="0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.990598"
                                 y3="-1.974416"
                                 z3="0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.62198"
                                 y3="1.369175"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.542728"
                                 y3="-1.332581"
                                 z3="0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.782869"
                                 y3="1.287179"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.556598"
                                 y3="-1.477924"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.441651"
                                 y3="-0.239585"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.007465"
                                 y3="1.102081"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.151206"
                                 y3="0.90585"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.539095"
                                 y3="-0.455618"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.903923"
                                 y3="-2.363961"
                                 z3="0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.506885"
                                 y3="2.343841"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.831597"
                                 y3="-2.537503"
                                 z3="0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.7466"
                                 y3="1.907366"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.921519"
                                 y3="1.684482"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.602229"
                                 y3="-0.716917"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H6ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.59699999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H6ClNO3/c14-11-6-7(15(17)18)5-10-12(11)8-3-1-2-4-9(8)13(10)16/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,14,12,16,15,7,9,8,11,6,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s1s6;s8;s7;s9;s5s12;s11s15;s13;s14s17;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6477918 0.2623538 0.1867291</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= 7750 NPrTT= 40298 LenC2= 6802 LenP2D= 22768.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 200 RedAO= T EigKep= 2.18D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24.</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">-1237.94722347311</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1237.29607738937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.651146083739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1235.90600248754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.390074901833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.10946577400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.203463286457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.25222398330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142758209301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.21248049225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039743491045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.21172291041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000757581844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33337870048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121655790076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33553919664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002160496151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33602194670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482750061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33607266265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050715952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33608875754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016094892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33609867411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009916571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33610194950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003275386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33610299077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001041271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605042774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052563032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605058978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605040112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000188664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605057991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605062521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605062891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605062915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605062918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33605062920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1238.33605063</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.233495002352e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.482149062149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.723407255729e+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=206216572.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141322 IEndB=      141322 NGot=   402653184 MDV=   200496813</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496813 LenY=   200456372</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652740 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=206082664.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 1.18D-14 1.33D-09 XBig12= 1.19D+03 2.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.18D-14 1.33D-09 XBig12= 6.60D+02 5.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.18D-14 1.33D-09 XBig12= 2.52D+00 3.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.18D-14 1.33D-09 XBig12= 8.02D-03 1.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.18D-14 1.33D-09 XBig12= 2.05D-06 1.56D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.18D-14 1.33D-09 XBig12= 1.76D-10 1.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.18D-14 1.33D-09 XBig12= 2.66D-14 2.57D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 385 with 75 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 186.85 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">301.903 -5.440 199.020 -0.008 -0.003 59.612</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">632.258 -17.842 548.585 -0.018 -0.004 89.205</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">PT1401.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-24T06:02:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-100.73901 -18.81428 -18.81383 -18.79023 -14.22530 -10.02032 -10.01284 -10.00006 -9.97833 -9.96907 -9.96181 -9.96156 -9.96064 -9.94718 -9.94702 -9.94654 -9.94584 -9.94468 -9.21798 -7.04386 -7.02998 -7.02955 -1.12374 -0.98151 -0.96911 -0.86727 -0.82922 -0.81166 -0.78172 -0.72828 -0.71938 -0.71698 -0.66255 -0.64746 -0.59112 -0.57484 -0.55558 -0.53262 -0.50621 -0.49718 -0.48446 -0.48306 -0.45588 -0.44984 -0.44012 -0.43148 -0.42893 -0.42222 -0.41796 -0.39841 -0.39039 -0.37790 -0.36773 -0.35591 -0.35146 -0.34035 -0.32613 -0.30322 -0.30212 -0.28222 -0.27049 -0.26699 -0.26561 -0.25223 -0.24501 -0.23578</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.16011 -0.14271 -0.09579 -0.07296 -0.05061 -0.03902 -0.01816 0.04764 0.07187 0.07595 0.09219 0.09684 0.10411 0.11490 0.11726 0.12563 0.13036 0.13974 0.15647 0.16325 0.17019 0.18746 0.19148 0.20898 0.22108 0.22490 0.23872 0.24036 0.24912 0.25459 0.26445 0.26569 0.26751 0.28369 0.28818 0.29229 0.30859 0.31295 0.31677 0.32730 0.34109 0.34137 0.34861 0.34962 0.35233 0.35881 0.36387 0.36957 0.37950 0.39371 0.39706 0.40754 0.42213 0.42871 0.43535 0.44584 0.46462 0.48095 0.48889 0.49184 0.50905 0.52063 0.52313 0.52927 0.54440 0.54919 0.56145 0.57296 0.59383 0.60124 0.60973 0.64892 0.65943 0.66064 0.66320 0.67277 0.68978 0.71184 0.72460 0.74025 0.76187 0.76920 0.78480 0.81519 0.82330 0.83923 0.86245 0.89522 0.91437 0.92298 0.93606 0.96973 0.97342 0.99667 1.02744 1.03071 1.06484 1.11336 1.11620 1.13753 1.16998 1.17568 1.18054 1.21702 1.25852 1.30839 1.36198 1.37623 1.43444 1.53849 1.67830 1.75335 5.84439 5.88269 5.92355 8.83359 22.18964 22.40949 22.47869 22.52133 22.54992 22.57351 22.59280 22.63770 22.67128 22.68201 22.69767 22.75111 22.76760 31.33167 41.43560 41.52151 41.55032 217.74280</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl O O O N C C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.014693 -0.135609 -0.190442 -0.198474 0.019908 0.441175 0.327979 0.230194 0.221413 -0.299302 -0.304999 -0.582885 -0.388271 -0.406899 0.434289 -0.410401 -0.214753 -0.222700 0.334502 0.276564 0.286116 0.313368 0.239804 0.244117</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.014693 -0.135609 -0.190442 -0.198474 0.019908 0.441175 0.327979 0.230194 0.221413 -0.299302 -0.304999 -0.248383 -0.111707 -0.120783 0.434289 -0.097033 0.025050 0.021417</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.44225083e+00 1.12967154e+00 3.87925298e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.01902667e+02 -5.44002740e+00 1.99020231e+02 -7.52159263e-03 -3.25465533e-03 5.96122772e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.8451 0.0012 0.0014 0.0020 2.4570 6.6822 48.2923 56.8389 94.8951</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">48.2917 56.8363 94.8900 134.2777 135.8796 164.9319 170.6224 209.0912 243.8262 288.4055 312.1197 322.9654 345.7499 414.1037 455.0476 491.7342 512.2843 515.4001 535.7608 550.2109 592.6310 663.0520 669.1989 671.7413 706.1356 736.3966 758.0232 785.6564 790.5647 837.1788 839.5049 908.0966 931.9800 951.7337 964.1866 978.9879 995.1768 1005.9285 1031.1899 1064.5793 1087.7352 1145.6125 1170.0414 1182.0195 1200.1430 1210.4599 1237.0611 1289.5044 1357.8070 1377.2894 1392.6067 1429.3467 1439.7384 1455.1834 1480.9544 1581.1662 1589.8922 1600.2854 1615.5731 1638.1840 3141.5083 3154.4220 3169.9481 3184.5479 3185.5927 3185.6988</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">9.0808 15.0547 6.8361 9.2240 6.1932 17.2474 6.5402 4.7569 8.7783 11.1222 8.3341 5.9339 17.5297 3.5906 4.6998 7.9986 7.9784 5.1653 7.4398 3.6276 7.1607 9.0035 6.4049 5.7733 5.5158 8.3222 1.5254 8.4995 3.4705 3.1673 9.8476 1.4664 1.4345 7.9425 1.5069 1.4956 6.2482 1.3696 2.1432 1.8199 2.0424 3.7521 1.4810 1.3586 3.7451 4.7306 2.5855 1.5836 4.9229 6.6807 7.4473 2.6621 4.1561 2.6372 6.2397 9.4585 7.7252 7.4119 7.9865 11.7737 1.0867 1.0917 1.0977 1.0929 1.0946 1.0954</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0125 0.0287 0.0363 0.0980 0.0674 0.2764 0.1122 0.1225 0.3075 0.5451 0.4784 0.3647 1.2347 0.3628 0.5734 1.1395 1.2336 0.8084 1.2582 0.6470 1.4817 2.3322 1.6900 1.5349 1.6205 2.6590 0.5164 3.0911 1.2780 1.3079 4.0891 0.7125 0.7341 4.2387 0.8254 0.8446 3.6459 0.8165 1.3427 1.2152 1.4237 2.9014 1.1946 1.1184 3.1782 4.0838 2.3312 1.5515 5.3475 7.4666 8.5096 3.2044 5.0758 3.2902 8.0630 13.9324 11.5052 11.1835 12.2817 18.6161 6.3186 6.4003 6.4991 6.5302 6.5447 6.5497</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.3117 0.0659 1.0999 0.4373 4.4678 1.8645 2.5141 0.9739 1.5974 3.1437 0.5937 1.9067 2.9618 0.1431 6.0978 2.6975 3.4047 1.5969 1.8552 0.0199 7.2050 15.3109 4.0206 3.6272 10.1268 14.0490 94.6925 26.5249 7.3017 0.5985 16.8189 0.4631 14.7208 44.6081 15.2797 11.9083 5.0982 0.0760 3.2409 36.7427 32.0780 39.2320 23.9888 7.0470 340.3649 173.9914 52.8307 2.1661 19.9763 19.5238 93.1604 36.9126 23.9974 8.0718 6.7367 1.9234 97.7488 31.1700 89.4472 132.6829 1.9426 5.1932 18.8581 10.5510 17.0294 1.7750</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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