<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.57603"
                        y3="-0.74586"
                        z3="-0.05004"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1574"
                        y3="1.60463"
                        z3="0.12249"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.21842"
                        y3="1.69821"
                        z3="0.14146"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.73412"
                        y3="0.45985"
                        z3="0.03742"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.50356"
                        y3="0.23976"
                        z3="0.00079"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.16965"
                        y3="0.16796"
                        z3="0.01996"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.92711"
                        y3="-0.05153"
                        z3="-0.03225"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.34954"
                        y3="-0.5034"
                        z3="-0.05502"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.64601"
                        y3="-1.03918"
                        z3="0.56129"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.07082"
                        y3="1.09424"
                        z3="-0.53544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.37034"
                        y3="-1.34057"
                        z3="-0.37751"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8636"
                        y3="0.95042"
                        z3="0.28108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.01222"
                        y3="-1.32595"
                        z3="0.54226"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.4387"
                        y3="0.81481"
                        z3="-0.55938"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.73849"
                        y3="-1.62013"
                        z3="-0.40513"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.22876"
                        y3="0.66139"
                        z3="0.2503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.88723"
                        y3="-0.3934"
                        z3="-0.02085"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.66759"
                        y3="-0.62249"
                        z3="-0.09175"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.23369"
                        y3="-1.56325"
                        z3="-0.15437"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.95014"
                        y3="-1.75169"
                        z3="1.00521"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.69883"
                        y3="2.03663"
                        z3="-0.94566"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.64968"
                        y3="-2.1189"
                        z3="-0.62588"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.51687"
                        y3="1.9514"
                        z3="0.54689"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.38997"
                        y3="-2.25877"
                        z3="0.96083"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.14313"
                        y3="1.52769"
                        z3="-0.9888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08188"
                        y3="-2.61891"
                        z3="-0.67269"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.95311"
                        y3="1.43838"
                        z3="0.49343"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.73395"
                        y3="-0.84504"
                        z3="-0.11453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C15H10ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.61959999999988</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/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,7,17,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;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-1644.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=000279128.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000279128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">17 3 5 4 6 8 7 8 9 10 11 12 19 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7254 1.3791 1.4133 1.3455 1.465 1.4528 1.4534 1.3737 1.4061 1.4066 1.4062 1.4068 1.0708 1.3961 1.0904 1.3963 1.0931 1.3967 1.0894 1.3958 1.0922 1.3973 1.09 1.3968 1.0903 1.3988 1.0895 1.3992 1.0897 1.0896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">3 2 3 3 6 2 2 7 4 4 9 5 5 11 4 4 5 6 6 13 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 4 4 4 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="47">5 4 6 8 8 7 8 8 9 10 10 11 12 12 5 19 19 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 13 14 14 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">108.1226 108.5931 124.0471 109.2239 126.7288 115.8101 108.6732 135.5164 119.8957 120.0844 120.0198 119.8701 120.2787 119.8511 105.3871 125.5525 129.058 120.1732 120.0995 119.7254 120.1725 119.8615 119.9656 119.8092 120.159 120.0315 119.9137 119.7108 120.3755 118.7651 120.6441 120.5907 118.7548 120.5856 120.6595 120.2279 119.8073 119.9648 120.1417 119.8384 120.0199 118.9088 118.9781 122.1131 120.0562 119.9793 119.9645</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 3 3 2 2 3 3 8 8 3 3 6 6 2 2 8 8 2 2 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 5 5 4 4 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">4 7 8 6 8 9 10 9 10 5 19 5 19 11 12 11 12 4 19 4 19 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 1 14 1 14 1 13 1 13 16 28 16 28 15 28 15 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">0.006 179.8456 -0.0038 179.8468 -0.0059 148.3029 -31.5997 -31.8706 148.2268 0.0034 179.4894 -179.8443 -0.3583 169.1839 -10.881 -11.0196 168.9155 0.0003 -179.4611 -179.8063 0.7323 179.7107 -0.792 -0.3866 179.1106 -179.6637 0.571 0.4338 -179.3315 179.8169 -0.3697 -0.1184 179.695 -179.8346 0.1927 0.1005 -179.8723 0.0638 179.9247 -179.4353 0.4255 -0.1563 179.9616 179.6087 -0.2734 0.0494 179.9971 -179.7643 0.1835 -0.0133 179.9871 179.9592 -0.0404 -179.8421 0.2194 0.297 -179.6415 179.8885 -0.173 -0.2295 179.709 0.0379 -179.9969 -179.9097 0.0554 -0.056 179.9788 179.9435 -0.0216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7338 LenP2D= 24117.</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= 208 RedAO= T EigKep= 7.24D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00157 0.01251 0.01535 0.01769 0.01799 0.01817 0.02013 0.02022 0.02035 0.02062 0.02064 0.02075 0.02077 0.02101 0.02103 0.02108 0.02113 0.02120 0.02125 0.02129 0.02131 0.02133 0.02136 0.04029 0.04269 0.13392 0.15195 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16012 0.16058 0.16085 0.19282 0.22001 0.22003 0.22014 0.23413 0.23569 0.24736 0.24958 0.25001 0.25053 0.25359 0.27949 0.29287 0.34166 0.34479 0.34575 0.34778 0.34795 0.34840 0.34852 0.34865 0.34877 0.35092 0.37020 0.37512 0.37894 0.40673 0.41464 0.41635 0.41680 0.41790 0.43342 0.44915 0.45043 0.45274 0.45887 0.46127 0.46143 0.46767 0.50152 0.50524 0.56483</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11608694D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00037325 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">3.44296 2.75542 2.66058 2.57932 2.78974 2.72190 2.76625 2.62390 2.68299 2.68815 2.68815 2.68849 2.05267 2.66598 2.06899 2.66132 2.06783 2.66248 2.07047 2.66377 2.06791 2.66035 2.06650 2.66457 2.06675 2.67488 2.06987 2.67375 2.06976 2.06998 1.90183 1.82803 2.09119 1.94858 2.24342 2.04705 1.89215 2.34399 2.10959 2.10041 2.07318 2.09913 2.10360 2.08045 1.85419 2.21656 2.21243 2.11126 2.10131 2.07062 2.10946 2.07890 2.09483 2.10024 2.09485 2.08810 2.09773 2.08169 2.10376 2.07299 2.10785 2.10234 2.07476 2.10668 2.10174 2.09843 2.08956 2.09519 2.10055 2.08802 2.09461 2.07818 2.08029 2.12471 2.08896 2.09640 2.09783 0.00026 -3.14005 -0.00017 3.14036 -0.00026 3.12964 -0.01216 -0.01311 3.12827 0.00016 3.13904 -3.14035 -0.00148 -3.13073 0.01160 0.01314 -3.12772 0.00002 -3.13887 3.13948 0.00060 3.14131 -0.00087 -0.00007 3.14094 -3.14144 -0.00027 -0.00005 3.14111 -3.14047 0.00161 0.00040 -3.14071 3.14048 -0.00036 -0.00038 -3.14122 0.00015 3.14150 -3.14087 0.00048 0.00009 3.14134 -3.14107 0.00018 -0.00018 -3.14136 3.14093 -0.00025 0.00014 -3.14127 3.14097 -0.00043 -3.14144 -0.00010 0.00040 -3.14145 3.14132 -0.00002 0.00007 -3.14127 -0.00006 -3.14154 3.14111 -0.00036 0.00008 3.14156 3.14149 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">0.00007 -0.00003 -0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00005 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">0.00021 0.00016 -0.00010 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00007 -0.00003 -0.00007 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 -0.00006 0.00009 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00003 -0.00008 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00005 0.00005 -0.00009 0.00003 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00007 0.00016 0.00000 0.00000 0.00000 0.00011 -0.00008 0.00011 -0.00009 -0.00028 -0.00197 -0.00195 -0.00174 -0.00173 0.00035 0.00001 0.00015 -0.00020 -0.00086 -0.00089 -0.00110 -0.00113 -0.00027 0.00008 -0.00004 0.00030 -0.00003 -0.00018 -0.00004 -0.00019 0.00000 -0.00002 0.00001 -0.00001 -0.00009 -0.00014 -0.00005 -0.00010 0.00006 0.00004 0.00003 0.00000 0.00003 0.00002 0.00018 0.00017 0.00003 0.00000 0.00005 0.00002 0.00004 -0.00001 0.00009 0.00005 0.00001 0.00000 0.00004 0.00003 0.00004 0.00001 0.00006 0.00002 -0.00008 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">0.00026 -0.00020 -0.00009 0.00005 -0.00007 0.00000 0.00001 -0.00007 -0.00009 0.00001 -0.00002 -0.00005 -0.00001 0.00008 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00008 -0.00005 -0.00006 -0.00005 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00012 -0.00010 -0.00007 -0.00002 0.00009 0.00000 -0.00001 0.00001 -0.00012 0.00028 -0.00015 -0.00002 0.00004 -0.00002 -0.00003 -0.00005 0.00008 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00013 0.00005 0.00008 -0.00012 0.00006 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00011 0.00022 0.00001 0.00000 -0.00001 -0.00027 0.00012 0.00026 0.00010 0.00018 0.00236 0.00236 0.00228 0.00228 -0.00002 -0.00012 0.00006 -0.00003 0.00022 0.00025 0.00003 0.00006 -0.00015 -0.00006 0.00003 0.00012 0.00004 0.00015 0.00004 0.00016 -0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00002 0.00005 -0.00013 -0.00007 0.00001 0.00012 -0.00001 0.00010 -0.00001 0.00005 -0.00003 0.00003 -0.00001 0.00003 -0.00005 0.00000 -0.00008 -0.00001 -0.00014 -0.00007 0.00008 0.00001 -0.00003 -0.00010 0.00000 0.00004 -0.00006 -0.00002 0.00001 -0.00003 -0.00004 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">0.00046 -0.00005 -0.00019 0.00007 -0.00003 -0.00001 0.00002 -0.00007 -0.00010 -0.00001 -0.00003 -0.00006 -0.00005 0.00009 -0.00002 0.00003 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 -0.00014 -0.00008 -0.00013 -0.00007 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 -0.00007 0.00003 -0.00005 -0.00004 0.00010 -0.00003 0.00016 -0.00012 -0.00008 -0.00003 0.00011 -0.00001 0.00001 0.00000 -0.00008 0.00031 -0.00023 -0.00001 0.00003 -0.00002 -0.00003 -0.00006 0.00009 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00023 0.00010 0.00013 -0.00021 0.00009 0.00012 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00019 -0.00018 0.00037 0.00001 0.00000 -0.00001 -0.00016 0.00004 0.00037 0.00001 -0.00011 0.00039 0.00041 0.00053 0.00054 0.00033 -0.00011 0.00021 -0.00023 -0.00064 -0.00064 -0.00107 -0.00107 -0.00042 0.00002 -0.00002 0.00042 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00005 -0.00008 -0.00005 -0.00008 0.00004 0.00005 0.00003 0.00004 0.00002 0.00007 0.00005 0.00010 0.00005 0.00012 0.00004 0.00012 0.00003 0.00004 0.00006 0.00008 0.00000 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00009 -0.00005 0.00000 -0.00004 -0.00007 -0.00011 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00004 -0.00006 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">3.44342 2.75537 2.66039 2.57939 2.78972 2.72190 2.76627 2.62382 2.68289 2.68815 2.68813 2.68843 2.05263 2.66608 2.06898 2.66136 2.06783 2.66244 2.07045 2.66374 2.06791 2.66020 2.06641 2.66444 2.06668 2.67483 2.06985 2.67370 2.06974 2.06996 1.90177 1.82805 2.09113 1.94853 2.24352 2.04702 1.89230 2.34386 2.10951 2.10038 2.07330 2.09912 2.10361 2.08045 1.85412 2.21686 2.21220 2.11124 2.10134 2.07061 2.10943 2.07883 2.09492 2.10024 2.09488 2.08806 2.09774 2.08170 2.10375 2.07276 2.10795 2.10247 2.07455 2.10677 2.10186 2.09842 2.08958 2.09518 2.10055 2.08802 2.09461 2.07799 2.08011 2.12509 2.08897 2.09640 2.09781 0.00010 -3.14001 0.00020 3.14037 -0.00036 3.13004 -0.01176 -0.01257 3.12882 0.00049 3.13893 -3.14015 -0.00171 -3.13136 0.01096 0.01207 -3.12880 -0.00041 -3.13885 3.13947 0.00102 3.14132 -0.00089 -0.00008 3.14090 -3.14147 -0.00030 -0.00008 3.14109 -3.14052 0.00153 0.00035 -3.14079 3.14052 -0.00031 -0.00035 -3.14118 0.00016 3.14157 -3.14083 0.00058 0.00014 3.14146 -3.14102 0.00030 -0.00015 -3.14131 3.14099 -0.00017 0.00014 -3.14123 3.14096 -0.00041 -3.14147 -0.00010 0.00031 -3.14150 3.14132 -0.00005 0.00000 -3.14138 -0.00005 -3.14151 3.14110 -0.00035 0.00006 3.14152 3.14143 -0.00030</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">0.000098 0.000020 0.001723 0.000373</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.371849e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">17 3 5 4 6 8 7 8 9 10 11 12 19 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8219 1.4581 1.4079 1.3649 1.4763 1.4404 1.4638 1.3885 1.4198 1.4225 1.4225 1.4227 1.0862 1.4108 1.0949 1.4083 1.0942 1.4089 1.0956 1.4096 1.0943 1.4078 1.0935 1.41 1.0937 1.4155 1.0953 1.4149 1.0953 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">3 2 3 3 6 2 2 7 4 4 9 5 5 11 4 4 5 6 6 13 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 4 4 4 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="47">5 4 6 8 8 7 8 8 9 10 10 11 12 12 5 19 19 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 13 14 14 16 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">108.9671 104.7381 119.8161 111.6452 128.5386 117.2874 108.412 134.3005 120.8705 120.3448 118.7847 120.2713 120.5276 119.201 106.2375 126.9994 126.7629 120.9661 120.396 118.638 120.8631 119.1119 120.0249 120.3347 120.0259 119.6393 120.1913 119.2721 120.5366 118.7737 120.771 120.4553 118.8753 120.7039 120.4209 120.2313 119.7229 120.0457 120.3529 119.6346 120.0125 119.0708 119.1921 121.7371 119.6887 120.1147 120.1966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 3 3 2 2 3 3 8 8 3 3 6 6 2 2 8 8 2 2 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">3 5 5 4 4 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">4 7 8 6 8 9 10 9 10 5 19 5 19 11 12 11 12 4 19 4 19 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 1 14 1 14 1 13 1 13 16 28 16 28 15 28 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">0.0151 -179.9118 -0.0099 179.9295 -0.0148 179.3152 -0.6969 -0.751 179.2369 0.0092 179.8535 -179.929 -0.0847 -179.3774 0.6647 0.7527 -179.2052 0.0009 -179.8439 179.879 0.0343 179.984 -0.0496 -0.004 179.9624 -179.991 -0.0156 -0.003 179.9724 -179.9355 0.0922 0.0229 -179.9493 179.9365 -0.0205 -0.0218 -179.9788 0.0084 179.9945 -179.9586 0.0275 0.0054 179.9857 -179.9698 0.0105 -0.0103 -179.9866 179.962 -0.0143 0.0081 -179.9812 179.9646 -0.0248 -179.9912 -0.0059 0.0227 -179.992 179.9843 -0.0009 0.004 -179.9813 -0.0036 -179.997 179.9726 -0.0208 0.0047 179.9981 179.994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.576028"
                                 y3="-0.745855"
                                 z3="-0.050036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.157397"
                                 y3="1.604627"
                                 z3="0.122488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.21842"
                                 y3="1.698211"
                                 z3="0.141457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.734119"
                                 y3="0.459849"
                                 z3="0.037422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.503557"
                                 y3="0.239757"
                                 z3="0.000787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.16965"
                                 y3="0.167955"
                                 z3="0.019958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.927105"
                                 y3="-0.051528"
                                 z3="-0.032253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.349541"
                                 y3="-0.503396"
                                 z3="-0.055016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.646011"
                                 y3="-1.039182"
                                 z3="0.561291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.070822"
                                 y3="1.094235"
                                 z3="-0.535442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.370344"
                                 y3="-1.340572"
                                 z3="-0.377508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.863601"
                                 y3="0.950423"
                                 z3="0.281076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.012215"
                                 y3="-1.325949"
                                 z3="0.542263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.4387"
                                 y3="0.814813"
                                 z3="-0.559384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.738486"
                                 y3="-1.620131"
                                 z3="-0.405131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.22876"
                                 y3="0.661386"
                                 z3="0.250298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.887232"
                                 y3="-0.393398"
                                 z3="-0.020849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.66759"
                                 y3="-0.622486"
                                 z3="-0.091748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.23369"
                                 y3="-1.563254"
                                 z3="-0.154373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.950135"
                                 y3="-1.751691"
                                 z3="1.005209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.698834"
                                 y3="2.036635"
                                 z3="-0.945657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.649684"
                                 y3="-2.118905"
                                 z3="-0.625877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.516872"
                                 y3="1.951404"
                                 z3="0.54689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.38997"
                                 y3="-2.258771"
                                 z3="0.960828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.143133"
                                 y3="1.52769"
                                 z3="-0.988801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.081884"
                                 y3="-2.618908"
                                 z3="-0.672692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.953105"
                                 y3="1.43838"
                                 z3="0.493431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.733954"
                                 y3="-0.845041"
                                 z3="-0.114529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.61959999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,7,17,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6987222 0.1238396 0.1168061</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.951674"
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                                 id="a15"
                                 x3="-4.774968"
                                 y3="-1.679164"
                                 z3="0.069704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.296558"
                                 y3="0.70689"
                                 z3="-0.085417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.947483"
                                 y3="-0.38545"
                                 z3="-0.013942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.730414"
                                 y3="-0.637218"
                                 z3="-0.001461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.306358"
                                 y3="-1.572862"
                                 z3="0.052773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.954038"
                                 y3="-2.01993"
                                 z3="0.104099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.762518"
                                 y3="2.243963"
                                 z3="-0.176211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.666837"
                                 y3="-2.195127"
                                 z3="0.113198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.581467"
                                 y3="2.050108"
                                 z3="-0.163969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.404559"
                                 y3="-2.488889"
                                 z3="0.124359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.231616"
                                 y3="1.769879"
                                 z3="-0.154787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.104333"
                                 y3="-2.721734"
                                 z3="0.135314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.031283"
                                 y3="1.517276"
                                 z3="-0.140826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.800482"
                                 y3="-0.871147"
                                 z3="0.008578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.61959999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,7,17,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 8.241356 0.000000 6.895121 1.458103 0.000000 6.117183 2.236445 1.364919 0.000000 8.322191 1.407916 2.332975 2.262978 0.000000 4.640924 3.652631 2.458892 1.476268 3.707161 0.000000 9.716963 2.452499 3.701243 3.718086 1.463834 5.139332 0.000000 7.107383 2.268277 2.321208 1.440369 1.388506 2.627483 2.628669 0.000000 4.103267 4.744490 3.753357 2.519130 4.430275 1.419776 5.730426 3.103566 0.000000 4.104445 4.302316 2.873952 2.514908 4.743107 1.422510 6.206833 3.886497 2.446282 0.000000 10.154523 3.760000 4.834547 4.514878 2.503143 5.785801 1.422510 3.159449 6.058594 7.021382 0.000000 10.798568 2.832113 4.278739 4.687984 2.506502 6.161222 1.422686 3.858320 6.935625 7.047578 2.454034 0.000000 2.791751 6.051296 4.921890 3.816132 5.830793 2.463179 7.141180 4.513950 1.410776 2.830872 7.439025 8.337253 0.000000 2.795287 5.706391 4.282235 3.810697 6.070813 2.462165 7.528688 5.085053 2.828831 1.408312 8.244500 8.428633 2.461387 0.000000 11.549644 4.908637 6.115124 5.901835 3.794744 7.192980 2.456226 4.565740 7.448900 8.414151 1.408922 2.828299 8.818312 9.650095 0.000000 12.118548 4.241707 5.687063 6.034890 3.796492 7.497547 2.455208 5.072955 8.176359 8.436136 2.825666 1.409608 9.586339 9.807684 2.447319 0.000000 1.821937 6.430888 5.110198 4.295247 6.506098 2.818987 7.911197 5.315982 2.425735 2.426808 8.404962 8.977623 1.407796 1.410030 9.808504 10.302363 0.000000 12.466515 5.107007 6.477466 6.551912 4.303882 7.950001 2.840052 5.364980 8.405617 9.046706 2.448855 2.450423 9.805769 10.361488 1.415484 1.414887 10.680872 0.000000 7.092070 3.321660 3.363096 2.266647 2.216576 3.027499 3.066131 1.086227 2.989262 4.422581 3.097589 4.445640 4.348441 5.438280 4.469906 5.488029 5.386766 5.504431 0.000000 4.952675 4.803840 4.106659 2.750223 4.170928 2.188040 5.298759 2.782464 1.094863 3.445247 5.390239 6.613638 2.160925 3.923598 6.737717 7.748717 3.412649 7.808575 2.304755 0.000000 4.968451 3.967662 2.518535 2.719355 4.719178 2.176126 6.156275 4.159357 3.435610 1.094250 7.151731 6.795984 3.925100 2.173231 8.500888 8.204849 3.422603 8.970041 4.902917 4.348908 0.000000 9.516086 4.121770 4.925057 4.303530 2.727004 5.387483 2.187183 2.865090 5.419972 6.723489 1.095648 3.449597 6.747852 7.837503 2.170789 3.921299 7.827449 3.438857 2.441869 4.624204 7.019058 0.000000 10.687489 2.460086 3.892231 4.606137 2.718625 6.067713 2.178063 4.099621 7.029847 6.758007 3.443179 1.094291 8.394339 8.164024 3.922565 2.179895 8.871158 3.444721 4.888684 6.875965 6.346958 4.351481 0.000000 2.920530 6.927278 5.893765 4.699960 6.544588 3.456414 7.761162 5.175398 2.182816 3.924378 7.881099 9.033707 1.093543 3.449344 9.215332 10.216099 2.176776 10.303504 4.799684 2.495072 5.018618 7.077503 9.190334 0.000000 2.924991 6.390619 4.934487 4.693140 6.920446 3.455836 8.384238 6.039776 3.922470 2.179992 9.189321 9.183499 3.448881 1.093677 10.586690 10.581929 2.178534 11.224248 6.471952 5.017190 2.514291 8.841869 8.817542 4.347304 0.000000 12.006518 5.882950 7.005107 6.640180 4.672580 7.832762 3.446609 5.238187 7.913265 9.124479 2.171424 3.923624 9.231920 10.293049 1.095326 3.441095 10.320829 2.180801 4.934297 7.093244 9.308198 2.493831 5.017885 9.511749 11.273447 0.000000 12.964739 4.875329 6.332343 6.849553 4.675251 8.324942 3.445400 6.010512 9.100423 9.160700 3.920935 2.171043 10.504554 10.554594 3.440913 1.095270 11.143149 2.179860 6.508548 8.737114 8.823846 5.016569 2.507198 11.181524 11.265740 4.347954 0.000000 13.536905 6.175184 7.560966 7.646114 5.399266 9.038924 3.935437 6.444326 9.463032 10.142046 3.440821 3.442616 10.857174 11.455015 2.181590 2.181931 11.758022 1.095385 6.532075 8.830088 10.059276 4.341761 4.350352 11.321812 12.319622 2.513495 2.513674 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6789142 0.1208373 0.1127251</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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8778 NPrTT= 44958 LenC2= 7289 LenP2D= 23912.</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= 208 RedAO= T EigKep= 7.09D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.31645698600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.35859112259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042134136584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.47678272220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118191599608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.11855079026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.358231931939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.52870647592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.410155685659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56251100902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033804533106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56367433758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001163328557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56375443863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080101049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56376517119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010732565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56376912174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003950545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56385942455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090302811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56385926910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56385939462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56385964527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56385966511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56385966528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56385966533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.56385966533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1166.56385967</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.162615726205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.143537949083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.611047137901e+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=240953170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150894 IEndB=      150894 NGot=   939524096 MDV=   703135487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135487 LenY=   703091782</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.49219547e-01 -1.12679265e+00 -1.20659180e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044497944 -0.009353797 -0.000753213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024297231 -0.009713683 -0.001391224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046349793 0.030247860 0.002200862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016543764 -0.017607894 -0.001773568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014393762 -0.000144926 0.000415132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010960488 0.007644149 0.000221079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010034268 -0.000090037 -0.000162332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011533238 0.009341468 0.002401514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004084560 -0.004911119 0.000940451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001040408 0.008755331 -0.002459320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002006273 -0.006265607 -0.001173787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051141 0.010520293 0.002364594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121173 -0.006891823 0.003024856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723337 0.007145785 -0.002979442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000711261 -0.010488190 -0.002576951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005432904 0.007684837 0.002159399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020707121 0.003881785 0.000668254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012192627 -0.002057155 -0.000129106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001143713 -0.011147196 -0.001302871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001791433 -0.001871701 0.001746676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001407474 0.000150338 -0.000168558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002675314 -0.002823070 -0.001268281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816944 0.000870752 0.000306706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001618750 -0.001947102 0.000921633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002099948 0.000965649 -0.000909903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001215058 -0.003654363 -0.001075693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002399846 0.002704400 0.000897132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003964125 -0.000944984 -0.000144042</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046349793</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010090777</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">-1166.57632864916</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57635366875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025019591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57635344045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000228298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57635377335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57635380748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57635381651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57635381668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57635381670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57635381672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1166.57635382</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.161772056181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.111264037831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.595434285431e+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=240953170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150894 IEndB=      150894 NGot=   939524096 MDV=   703135487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135487 LenY=   703091782</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=  21736 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="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-100.709110 -18.851296 -14.055637 -9.986855 -9.977316 -9.960704 -9.943361 -9.942399 -9.931846 -9.931306 -9.929468 -9.927909 -9.927469 -9.925432 -9.924100 -9.923651 -9.922316 -9.921989 -9.188127 -7.013860 -7.000232 -6.999770 -1.044007 -0.826709 -0.812075 -0.796377 -0.767381 -0.743806 -0.701667 -0.693330 -0.689920 -0.684353 -0.595217 -0.584745 -0.570854 -0.561701 -0.537021 -0.521178 -0.499849 -0.466217 -0.446018 -0.439554 -0.431731 -0.418197 -0.416465 -0.414381 -0.397749 -0.395890 -0.390946 -0.386097 -0.364181 -0.349017 -0.345682 -0.333977 -0.330923 -0.325906 -0.315517 -0.315404 -0.276691 -0.274586 -0.271723 -0.263810 -0.249207 -0.243617 -0.224468 -0.214665 -0.097308 -0.075059 -0.058174 -0.053327 -0.020319 -0.010466 0.011511 0.022246 0.068878 0.081921 0.093469 0.096943 0.103528 0.106276 0.119718 0.127053 0.134455 0.138908 0.147761 0.155645 0.166908 0.177369 0.188628 0.193451 0.199804 0.205800 0.213899 0.229866 0.232518 0.244750 0.252199 0.258516 0.262253 0.275112 0.282331 0.289467 0.302574 0.305512 0.307023 0.309556 0.317648 0.322857 0.331625 0.342768 0.343016 0.349917 0.356919 0.358788 0.365546 0.374963 0.375574 0.377979 0.382044 0.389481 0.394086 0.399388 0.403707 0.409848 0.414737 0.420409 0.430844 0.444228 0.444886 0.459623 0.469941 0.478708 0.481550 0.504132 0.511032 0.512878 0.541190 0.553873 0.571147 0.582064 0.589723 0.597399 0.609499 0.614143 0.631169 0.648303 0.654189 0.683851 0.691217 0.695026 0.697352 0.715897 0.730165 0.746880 0.752291 0.784665 0.819818 0.865901 0.876312 0.892019 0.913535 0.921497 0.949042 0.957811 0.960241 0.995438 1.006100 1.027308 1.034748 1.040339 1.054630 1.101224 1.125023 1.138071 1.150108 1.191766 1.222074 1.233174 1.264826 1.293789 1.331798 1.378899 1.426466 1.455009 1.481801 1.764368 5.868834 5.900913 5.903712 8.803734 22.230328 22.391771 22.465537 22.492181 22.538044 22.552536 22.567671 22.589363 22.642860 22.665147 22.683539 22.710828 22.732175 22.760086 22.771771 31.494441 41.505765 217.705863</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">137.016885 29.115621 22.047401 15.953275 15.956525 15.951917 15.953841 15.953992 15.954257 15.954643 15.954537 15.952355 15.954567 15.954301 15.955478 15.956163 15.954654 15.955597 21.398088 20.479091 20.497457 20.497637 2.400503 1.847187 2.031429 1.664769 2.262241 1.788366 1.614258 1.638976 1.763436 2.005834 1.589991 1.766695 1.525954 1.568490 1.699125 1.454927 1.153809 1.353621 1.451971 1.479320 1.523641 1.448511 1.423026 1.420844 1.202167 1.491786 1.231052 1.606439 1.064617 2.011891 1.041722 1.871991 1.499193 1.483225 1.543154 1.516095 1.506330 2.379732 1.725682 2.086538 1.142995 1.144345 1.487120 1.604746 1.798577 1.498204 1.404425 1.391667 2.647441 1.779586 3.032819 1.686757 1.362345 1.235755 1.770114 1.831427 1.819247 1.357526 1.166624 1.318496 1.361076 1.313542 1.434715 1.363628 1.425110 1.177963 1.056059 1.793263 1.154243 0.967982 1.243870 1.656665 1.146928 1.275091 1.557244 1.280874 1.536532 1.751389 1.321448 1.509318 2.068077 1.384786 1.517959 1.381775 1.321429 1.782759 1.642508 1.804066 1.677146 1.835241 1.785916 1.620620 1.453628 1.528375 1.497550 1.582153 1.845410 2.093270 1.508012 2.297197 2.139362 2.237275 2.189288 1.502587 2.480030 1.916221 1.633373 2.041025 1.522608 2.113108 1.534477 2.518657 1.522458 2.525045 2.299933 2.514045 2.485665 2.319675 1.984450 3.007739 3.438802 1.913696 2.864545 1.969777 2.774323 3.206607 2.524720 2.631319 2.324109 2.210449 2.391343 2.597705 2.507881 2.753937 2.591077 2.750555 2.768656 2.812823 2.960310 2.721736 2.879836 2.895639 3.027646 2.924723 2.987193 3.032485 3.018582 2.939454 2.669872 3.541386 2.800271 2.825890 2.750751 2.667408 2.727688 2.828457 2.801372 2.861009 2.775306 3.126068 3.815878 3.041587 2.953012 5.282682 16.519093 16.514937 16.581043 34.861931 57.412246 57.405246 57.408347 57.413320 57.405707 57.407503 57.403963 57.400432 57.398122 57.396499 57.396926 57.397286 57.392567 57.381753 57.380411 80.065171 105.840660 561.923250</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.161772056181D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2179.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T03:32:33.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.006126 -0.200564 -0.047228 0.068186 0.244276 0.387420 0.302548 -0.499436 -0.370184 -0.370035 -0.375172 -0.352553 -0.224873 -0.214783 -0.241745 -0.234378 -0.150020 -0.236144 0.272003 0.245980 0.271240 0.234302 0.270955 0.258016 0.259572 0.234989 0.236809 0.236947</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.96070 -9.94336 -9.94240 -9.93185 -9.93131 -9.92947 -9.92791 -9.92747 -9.92543 -9.92410 -9.92365 -9.92232 -9.92199 -9.18813 -7.01386 -7.00023 -6.99977 -1.04401 -0.82671 -0.81207 -0.79638 -0.76738 -0.74381 -0.70167 -0.69333 -0.68992 -0.68435 -0.59522 -0.58475 -0.57085 -0.56170 -0.53702 -0.52118 -0.49985 -0.46622 -0.44602 -0.43955 -0.43173 -0.41820 -0.41646 -0.41438 -0.39775 -0.39589 -0.39095 -0.38610 -0.36418 -0.34902 -0.34568 -0.33398 -0.33092 -0.32591 -0.31552 -0.31540 -0.27669 -0.27459 -0.27172 -0.26381 -0.24921 -0.24362 -0.22447 -0.21466</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.09731 -0.07506 -0.05817 -0.05333 -0.02032 -0.01047 0.01151 0.02225 0.06888 0.08192 0.09347 0.09694 0.10353 0.10628 0.11972 0.12705 0.13446 0.13891 0.14776 0.15564 0.16691 0.17737 0.18863 0.19345 0.19980 0.20580 0.21390 0.22987 0.23252 0.24475 0.25220 0.25852 0.26225 0.27511 0.28233 0.28947 0.30257 0.30551 0.30702 0.30956 0.31765 0.32286 0.33162 0.34277 0.34302 0.34992 0.35692 0.35879 0.36555 0.37496 0.37557 0.37798 0.38204 0.38948 0.39409 0.39939 0.40371 0.40985 0.41474 0.42041 0.43084 0.44423 0.44489 0.45962 0.46994 0.47871 0.48155 0.50413 0.51103 0.51288 0.54119 0.55387 0.57115 0.58206 0.58972 0.59740 0.60950 0.61414 0.63117 0.64830 0.65419 0.68385 0.69122 0.69503 0.69735 0.71590 0.73016 0.74688 0.75229 0.78467 0.81982 0.86590 0.87631 0.89202 0.91354 0.92150 0.94904 0.95781 0.96024 0.99544 1.00610 1.02731 1.03475 1.04034 1.05463 1.10122 1.12502 1.13807 1.15011 1.19177 1.22207 1.23317 1.26483 1.29379 1.33180 1.37890 1.42647 1.45501 1.48180 1.76437 5.86883 5.90091 5.90371 8.80373 22.23033 22.39177 22.46554 22.49218 22.53804 22.55254 22.56767 22.58936 22.64286 22.66515 22.68354 22.71083 22.73217 22.76009 22.77177 31.49444 41.50576 217.70586</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-100.70911 -18.85130 -14.05564 -9.98685 -9.97732 -9.96070 -9.94336 -9.94240 -9.93185 -9.93131 -9.92947 -9.92791 -9.92747 -9.92543 -9.92410 -9.92365 -9.92232 -9.92199 -9.18813 -7.01386 -7.00023 -6.99977 -1.04401 -0.82671 -0.81207 -0.79638 -0.76738 -0.74381 -0.70167 -0.69333 -0.68992 -0.68435 -0.59522 -0.58475 -0.57085 -0.56170 -0.53702 -0.52118 -0.49985 -0.46622 -0.44602 -0.43955 -0.43173 -0.41820 -0.41646 -0.41438 -0.39775 -0.39589 -0.39095 -0.38610 -0.36418 -0.34902 -0.34568 -0.33398 -0.33092 -0.32591 -0.31552 -0.31540 -0.27669 -0.27459 -0.27172 -0.26381 -0.24921 -0.24362 -0.22447 -0.21466 -0.09731 -0.07506 -0.05817 -0.05333 -0.02032 -0.01047 0.01151 0.02225 0.06888 0.08192 0.09347 0.09694 0.10353 0.10628 0.11972 0.12705 0.13446 0.13891 0.14776 0.15564 0.16691 0.17737 0.18863 0.19345 0.19980 0.20580 0.21390 0.22987 0.23252 0.24475 0.25220 0.25852 0.26225 0.27511 0.28233 0.28947 0.30257 0.30551 0.30702 0.30956 0.31765 0.32286 0.33162 0.34277 0.34302 0.34992 0.35692 0.35879 0.36555 0.37496 0.37557 0.37798 0.38204 0.38948 0.39409 0.39939 0.40371 0.40985 0.41474 0.42041 0.43084 0.44423 0.44489 0.45962 0.46994 0.47871 0.48155 0.50413 0.51103 0.51288 0.54119 0.55387 0.57115 0.58206 0.58972 0.59740 0.60950 0.61414 0.63117 0.64830 0.65419 0.68385 0.69122 0.69503 0.69735 0.71590 0.73016 0.74688 0.75229 0.78467 0.81982 0.86590 0.87631 0.89202 0.91354 0.92150 0.94904 0.95781 0.96024 0.99544 1.00610 1.02731 1.03475 1.04034 1.05463 1.10122 1.12502 1.13807 1.15011 1.19177 1.22207 1.23317 1.26483 1.29379 1.33180 1.37890 1.42647 1.45501 1.48180 1.76437 5.86883 5.90091 5.90371 8.80373 22.23033 22.39177 22.46554 22.49218 22.53804 22.55254 22.56767 22.58936 22.64286 22.66515 22.68354 22.71083 22.73217 22.76009 22.77177 31.49444 41.50576 217.70586</array>
                        <matrix cols="208"
                                dataType="xsd:double"
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                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">0.74383 1.22402 0.97462 1.01033 1.08846 0.92842 1.78255 1.80261 1.80235 0.22884 0.22727 0.22789 0.66665 0.92212 0.91233 0.57668 0.95375 0.97853 1.13262 0.85894 0.97612 0.92054 0.99131 1.12013 1.23336 0.25240 0.29005 0.44775 1.16037 0.82956 0.93897 0.85406 0.68747 1.09211 0.93498 0.04239 0.23271 0.29756 1.17439 0.81377 0.77158 0.41162 0.93602 0.85708 0.79239 -0.10745 0.00844 0.23611 1.17446 0.81371 0.77821 0.37996 0.96192 0.75380 0.81444 -0.12868 -0.00664 0.20409 1.17433 0.81386 0.75285 0.46534 0.89389 0.92512 0.79260 -0.11340 -0.26992 0.21271 1.17432 0.81387 0.75319 0.46298 0.88947 0.93128 0.79731 -0.10647 -0.23001 0.21921 1.17423 0.81405 0.73876 0.56641 0.88257 0.94933 0.83407 0.04598 0.19298 0.27000 1.17438 0.81399 0.75152 0.56302 0.92534 0.92687 0.76050 0.07641 0.11670 0.24323 1.17438 0.81401 0.75402 0.56223 0.91374 0.95157 0.74513 0.03766 0.17004 0.22171 1.17438 0.81401 0.75152 0.56042 0.93332 0.91816 0.75962 0.08681 0.11935 0.24140 1.17438 0.81402 0.75293 0.55875 0.91819 0.94513 0.74691 0.03082 0.17648 0.22944 1.17437 0.81406 0.75157 0.52960 0.90950 0.93723 0.77234 -0.01417 0.12203 0.23007 1.17438 0.81406 0.75187 0.53785 0.93454 0.91529 0.76790 0.06437 0.03187 0.23090 1.17441 0.81411 0.75447 0.53049 0.91361 0.93920 0.75256 -0.01386 0.13105 0.24214 1.17441 0.81413 0.75466 0.53634 0.92776 0.92788 0.74917 0.05338 0.04983 0.24197 1.17452 0.81397 0.75229 0.64286 0.75760 0.94939 0.82107 -0.03948 -0.01365 0.24887 1.17443 0.81415 0.75739 0.53233 0.94091 0.91130 0.74484 0.14173 -0.02232 0.23902 0.51090 0.24162 0.51691 0.25631 0.51081 0.21079 0.51694 0.25652 0.51231 0.21786 0.51146 0.23155 0.51113 0.22993 0.51548 0.25234 0.51533 0.25075 0.51521 0.25005</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.051252 -0.223225 -0.070172 0.106040 0.254740 0.352621 0.294830 -0.468364 -0.351958 -0.344486 -0.358978 -0.347053 -0.226594 -0.223037 -0.238180 -0.229528 -0.107444 -0.233775 0.247477 0.226788 0.278405 0.226535 0.269828 0.256996 0.258940 0.232178 0.233922 0.234747</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.19567170e+00 -1.12271337e+00 5.56505789e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0391 -2.8537 0.1414</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1713</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4922 -102.5830 -117.2074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3527 -0.1033 -0.9464</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6020 5.5112 -9.1132 4.3527 -0.1033 -0.9464</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-341.6511 -6.4516 9.6356 -45.6617 27.9239 1.2684 -38.9439 9.3936 4.6342 0.2168</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10579.7844 -855.1241 -131.2858 263.9638 0.4652 108.7902 16.5837 1.2284 24.9867 -1734.9671 -1954.4806 -187.5274 -16.0106 -1.4057 24.8045</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">-1166.5763538</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.929E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.352E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.6779638,4.0974547,-6.7754185,3.2360916,-0.0767784,-0.7036313</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10Cl1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1956717 -1.1227134 0.0556506</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.73572531"
                        y3="-0.73388893"
                        z3="0.00133885">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000066424 -0.000012839 -0.000001756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029546 -0.000072754 0.000034326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000043985 -0.000009851 0.000001866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021614 0.000000317 -0.000022874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000109707 0.000110165 -0.000062788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000045391 -0.000029948 0.000004478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041447 -0.000012555 0.000007364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007537 -0.000043069 0.000068616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000073195 0.000059684 -0.000013432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020411 -0.000003908 0.000012576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003501 0.000012902 -0.000013084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010582 -0.000026883 0.000016827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000131447 -0.000046812 0.000001706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000106997 -0.000002916 -0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000066 0.000011305 -0.000010138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001625 -0.000011546 0.000008276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000234387 0.000039828 -0.000005619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023363 0.000002833 -0.000004753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000034691 0.000021061 -0.000013770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005698 0.000004137 -0.000009089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009066 -0.000004907 0.000010506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012494 0.000004460 -0.000011512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003417 -0.000000302 0.000010076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010860 0.000024754 -0.000016294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017648 -0.000016635 0.000015033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000349 0.000008544 -0.000011612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006591 -0.000007597 0.000006855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008578 0.000002532 -0.000001719</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.15741728"
                        y3="1.63360109"
                        z3="-0.11369939"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.29741075"
                        y3="1.73112704"
                        z3="-0.11907369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.73229146"
                        y3="0.43911813"
                        z3="-0.05128542"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.52480665"
                        y3="0.27635682"
                        z3="-0.04199495"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.18025747"
                        y3="0.15173912"
                        z3="-0.03801877"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.95578922"
                        y3="-0.03168576"
                        z3="-0.02751744"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.36746194"
                        y3="-0.48973696"
                        z3="-0.00196096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.65733989"
                        y3="-1.18280408"
                        z3="0.04654813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.12432418"
                        y3="1.21335622"
                        z3="-0.11041693"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.39800044"
                        y3="-1.38106909"
                        z3="0.0570375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.92035768"
                        y3="1.01167411"
                        z3="-0.09853877"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.04060769"
                        y3="-1.45975875"
                        z3="0.05903886"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.50806167"
                        y3="0.95167388"
                        z3="-0.0987685"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.77496769"
                        y3="-1.67916404"
                        z3="0.06970407"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.29655813"
                        y3="0.70688966"
                        z3="-0.08541731"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.94748305"
                        y3="-0.3854495"
                        z3="-0.01394228"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.73041441"
                        y3="-0.63721769"
                        z3="-0.00146073"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3063581"
                        y3="-1.57286232"
                        z3="0.05277342"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9540382"
                        y3="-2.01993027"
                        z3="0.10409904"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.76251814"
                        y3="2.24396308"
                        z3="-0.17621061"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.66683667"
                        y3="-2.1951268"
                        z3="0.11319831"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.58146729"
                        y3="2.05010813"
                        z3="-0.16396879"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.40455868"
                        y3="-2.48888915"
                        z3="0.12435912"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.23161608"
                        y3="1.76987907"
                        z3="-0.1547866"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10433334"
                        y3="-2.72173428"
                        z3="0.13531363"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.0312827"
                        y3="1.51727639"
                        z3="-0.14082615"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.80048204"
                        y3="-0.87114717"
                        z3="0.00857835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.61959999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,7,17,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10ClNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="6.73573"
                        y3="-0.73389"
                        z3="0.00134"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.15742"
                        y3="1.6336"
                        z3="-0.1137"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.29741"
                        y3="1.73113"
                        z3="-0.11907"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.73229"
                        y3="0.43912"
                        z3="-0.05129"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.52481"
                        y3="0.27636"
                        z3="-0.0420"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.18026"
                        y3="0.15174"
                        z3="-0.03802"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.95579"
                        y3="-0.03169"
                        z3="-0.02752"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.36746"
                        y3="-0.48974"
                        z3="-0.00196"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.65734"
                        y3="-1.1828"
                        z3="0.04655"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.12432"
                        y3="1.21336"
                        z3="-0.11042"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3980"
                        y3="-1.38107"
                        z3="0.05704"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.92036"
                        y3="1.01167"
                        z3="-0.09854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.04061"
                        y3="-1.45976"
                        z3="0.05904"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.50806"
                        y3="0.95167"
                        z3="-0.09877"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.77497"
                        y3="-1.67916"
                        z3="0.0697"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.29656"
                        y3="0.70689"
                        z3="-0.08542"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.94748"
                        y3="-0.38545"
                        z3="-0.01394"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.73041"
                        y3="-0.63722"
                        z3="-0.00146"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.30636"
                        y3="-1.57286"
                        z3="0.05277"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.95404"
                        y3="-2.01993"
                        z3="0.1041"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.76252"
                        y3="2.24396"
                        z3="-0.17621"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.66684"
                        y3="-2.19513"
                        z3="0.1132"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.58147"
                        y3="2.05011"
                        z3="-0.16397"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.40456"
                        y3="-2.48889"
                        z3="0.12436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.23162"
                        y3="1.76988"
                        z3="-0.15479"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10433"
                        y3="-2.72173"
                        z3="0.13531"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.03128"
                        y3="1.51728"
                        z3="-0.14083"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.80048"
                        y3="-0.87115"
                        z3="0.00858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C15H10ClNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.61959999999988</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/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,7,17,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;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-2313.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=000279128-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000279128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000217 0.000043 0.039738 0.009821</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.429014e-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">1187.4813666504</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.735725"
                                 y3="-0.733889"
                                 z3="0.001339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.157417"
                                 y3="1.633601"
                                 z3="-0.113699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.297411"
                                 y3="1.731127"
                                 z3="-0.119074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.732291"
                                 y3="0.439118"
                                 z3="-0.051285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.524807"
                                 y3="0.276357"
                                 z3="-0.041995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.180257"
                                 y3="0.151739"
                                 z3="-0.038019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.955789"
                                 y3="-0.031686"
                                 z3="-0.027517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.367462"
                                 y3="-0.489737"
                                 z3="-0.001961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.65734"
                                 y3="-1.182804"
                                 z3="0.046548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.124324"
                                 y3="1.213356"
                                 z3="-0.110417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.3980"
                                 y3="-1.381069"
                                 z3="0.057037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.920358"
                                 y3="1.011674"
                                 z3="-0.098539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.040608"
                                 y3="-1.459759"
                                 z3="0.059039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.508062"
                                 y3="0.951674"
                                 z3="-0.098769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.774968"
                                 y3="-1.679164"
                                 z3="0.069704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.296558"
                                 y3="0.70689"
                                 z3="-0.085417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.947483"
                                 y3="-0.38545"
                                 z3="-0.013942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.730414"
                                 y3="-0.637218"
                                 z3="-0.001461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.306358"
                                 y3="-1.572862"
                                 z3="0.052773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.954038"
                                 y3="-2.01993"
                                 z3="0.104099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.762518"
                                 y3="2.243963"
                                 z3="-0.176211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.666837"
                                 y3="-2.195127"
                                 z3="0.113198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.581467"
                                 y3="2.050108"
                                 z3="-0.163969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.404559"
                                 y3="-2.488889"
                                 z3="0.124359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.231616"
                                 y3="1.769879"
                                 z3="-0.154787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.104333"
                                 y3="-2.721734"
                                 z3="0.135314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.031283"
                                 y3="1.517276"
                                 z3="-0.140826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.800482"
                                 y3="-0.871147"
                                 z3="0.008578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.61959999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,7,17,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 8.241355 0.000000 6.895121 1.458103 0.000000 6.117184 2.236444 1.364919 0.000000 8.322191 1.407916 2.332976 2.262978 0.000000 4.640924 3.652631 2.458891 1.476268 3.707161 0.000000 9.716963 2.452499 3.701243 3.718085 1.463834 5.139331 0.000000 7.107383 2.268277 2.321208 1.440368 1.388506 2.627482 2.628669 0.000000 4.103266 4.744490 3.753357 2.519130 4.430276 1.419776 5.730425 3.103566 0.000000 4.104445 4.302316 2.873952 2.514908 4.743107 1.422510 6.206833 3.886497 2.446282 0.000000 10.154522 3.760000 4.834547 4.514877 2.503142 5.785800 1.422510 3.159448 6.058594 7.021381 0.000000 10.798568 2.832113 4.278739 4.687984 2.506502 6.161222 1.422687 3.858320 6.935625 7.047578 2.454034 0.000000 2.791751 6.051296 4.921890 3.816132 5.830793 2.463179 7.141180 4.513950 1.410777 2.830872 7.439024 8.337253 0.000000 2.795287 5.706391 4.282236 3.810697 6.070814 2.462166 7.528688 5.085054 2.828831 1.408312 8.244500 8.428634 2.461387 0.000000 11.549644 4.908638 6.115125 5.901835 3.794744 7.192980 2.456226 4.565740 7.448900 8.414151 1.408922 2.828299 8.818312 9.650095 0.000000 12.118548 4.241707 5.687063 6.034889 3.796492 7.497546 2.455208 5.072955 8.176359 8.436136 2.825666 1.409607 9.586339 9.807684 2.447319 0.000000 1.821937 6.430888 5.110198 4.295247 6.506098 2.818988 7.911197 5.315982 2.425734 2.426808 8.404962 8.977623 1.407796 1.410031 9.808504 10.302363 0.000000 12.466514 5.107007 6.477466 6.551911 4.303881 7.950000 2.840051 5.364980 8.405616 9.046706 2.448855 2.450423 9.805769 10.361488 1.415483 1.414887 10.680872 0.000000 7.092070 3.321659 3.363096 2.266646 2.216576 3.027498 3.066130 1.086227 2.989262 4.422581 3.097588 4.445640 4.348442 5.438280 4.469906 5.488029 5.386766 5.504430 0.000000 4.952675 4.803840 4.106659 2.750223 4.170928 2.188040 5.298758 2.782463 1.094863 3.445247 5.390238 6.613638 2.160925 3.923598 6.737717 7.748716 3.412649 7.808575 2.304755 0.000000 4.968451 3.967662 2.518535 2.719355 4.719178 2.176126 6.156275 4.159357 3.435610 1.094250 7.151730 6.795984 3.925100 2.173231 8.500888 8.204849 3.422604 8.970041 4.902916 4.348908 0.000000 9.516086 4.121770 4.925057 4.303530 2.727004 5.387482 2.187183 2.865090 5.419972 6.723489 1.095648 3.449597 6.747853 7.837504 2.170789 3.921299 7.827449 3.438856 2.441869 4.624204 7.019058 0.000000 10.687489 2.460086 3.892231 4.606137 2.718625 6.067712 2.178063 4.099620 7.029847 6.758007 3.443179 1.094291 8.394339 8.164024 3.922565 2.179895 8.871158 3.444721 4.888684 6.875964 6.346958 4.351481 0.000000 2.920530 6.927277 5.893764 4.699960 6.544589 3.456415 7.761162 5.175399 2.182816 3.924378 7.881099 9.033707 1.093543 3.449344 9.215333 10.216099 2.176775 10.303504 4.799684 2.495072 5.018618 7.077504 9.190334 0.000000 2.924991 6.390618 4.934486 4.693140 6.920447 3.455836 8.384237 6.039776 3.922470 2.179992 9.189321 9.183500 3.448881 1.093676 10.586691 10.581928 2.178534 11.224247 6.471951 5.017190 2.514291 8.841869 8.817542 4.347304 0.000000 12.006517 5.882950 7.005107 6.640180 4.672579 7.832761 3.446609 5.238187 7.913264 9.124479 2.171424 3.923623 9.231920 10.293049 1.095326 3.441095 10.320829 2.180801 4.934297 7.093244 9.308197 2.493831 5.017885 9.511749 11.273446 0.000000 12.964739 4.875329 6.332343 6.849553 4.675251 8.324941 3.445401 6.010512 9.100424 9.160700 3.920935 2.171043 10.504555 10.554595 3.440913 1.095270 11.143149 2.179860 6.508548 8.737114 8.823846 5.016569 2.507198 11.181524 11.265740 4.347953 0.000000 13.536905 6.175184 7.560966 7.646113 5.399266 9.038924 3.935437 6.444325 9.463032 10.142045 3.440821 3.442616 10.857175 11.455015 2.181590 2.181931 11.758022 1.095385 6.532075 8.830088 10.059276 4.341761 4.350352 11.321812 12.319622 2.513495 2.513673 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10ClNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.275758"
                                 y3="-0.545243"
                                 z3="-0.007415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.668208"
                                 y3="1.648578"
                                 z3="0.014482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.215916"
                                 y3="1.778619"
                                 z3="0.015522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.247665"
                                 y3="0.494866"
                                 z3="0.006892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.005243"
                                 y3="0.281627"
                                 z3="0.00555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.701679"
                                 y3="0.239516"
                                 z3="0.00375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.429003"
                                 y3="-0.058517"
                                 z3="0.001145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.831103"
                                 y3="-0.459535"
                                 z3="0.000662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.208414"
                                 y3="-1.08674"
                                 z3="0.009368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.621825"
                                 y3="1.324312"
                                 z3="-0.005262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.841004"
                                 y3="-1.42005"
                                 z3="0.005473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.416612"
                                 y3="0.965483"
                                 z3="-0.008403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.597512"
                                 y3="-1.333081"
                                 z3="0.006042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.011053"
                                 y3="1.093273"
                                 z3="-0.008526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.210986"
                                 y3="-1.748956"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.785677"
                                 y3="0.629891"
                                 z3="-0.013945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.480193"
                                 y3="-0.236412"
                                 z3="-0.002817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.189443"
                                 y3="-0.726156"
                                 z3="-0.009898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.745864"
                                 y3="-1.542371"
                                 z3="-0.008796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.523964"
                                 y3="-1.941255"
                                 z3="0.016954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.237118"
                                 y3="2.348695"
                                 z3="-0.010084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.091858"
                                 y3="-2.219523"
                                 z3="0.013659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.100969"
                                 y3="2.013256"
                                 z3="-0.012094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.984331"
                                 y3="-2.355915"
                                 z3="0.010479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.716172"
                                 y3="1.929266"
                                 z3="-0.015692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.517012"
                                 y3="-2.800656"
                                 z3="0.003502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.538301"
                                 y3="1.425576"
                                 z3="-0.0216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.254031"
                                 y3="-0.984035"
                                 z3="-0.01419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H10ClNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.61959999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,7,17,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6789143 0.1208373 0.1127251</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= 8778 NPrTT= 44958 LenC2= 7289 LenP2D= 23912.</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= 208 RedAO= T EigKep= 7.09D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.35004059038</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.38193885260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031898262228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.49546561496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113526762356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.15143610705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.344029507914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.54206778059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390631673547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57488578738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032818006789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57621832122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001332533833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57639754685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179225634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57642754895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030002101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57643135990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003810949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637244047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058919428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637216397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000276504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637251172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637269622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637273720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637273832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637273848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637273852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.57637273853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1166.57637274</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.161771914557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.111263687378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.595434033432e+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=240953510.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151234 IEndB=      151234 NGot=   939524096 MDV=   703135147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135147 LenY=   703091442</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523604 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=240810835.</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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 8.40D+02 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 1.70D+02 3.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 9.70D-01 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 7.94D-04 4.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 1.98D-07 3.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 1.93D-11 3.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 3.38D-15 7.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 434 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 199.91 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">361.943 1.395 169.589 0.100 -0.233 68.209</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">607.367 -9.060 402.795 0.174 -0.435 100.736</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">PT1569.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T03:39:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-100.70911 -18.85130 -14.05564 -9.98686 -9.97731 -9.96071 -9.94337 -9.94240 -9.93184 -9.93130 -9.92947 -9.92791 -9.92748 -9.92543 -9.92411 -9.92366 -9.92232 -9.92200 -9.18813 -7.01386 -7.00023 -6.99977 -1.04401 -0.82671 -0.81208 -0.79638 -0.76738 -0.74381 -0.70167 -0.69333 -0.68992 -0.68435 -0.59522 -0.58475 -0.57085 -0.56170 -0.53702 -0.52118 -0.49985 -0.46622 -0.44602 -0.43956 -0.43173 -0.41820 -0.41647 -0.41439 -0.39775 -0.39589 -0.39095 -0.38610 -0.36418 -0.34902 -0.34569 -0.33398 -0.33092 -0.32591 -0.31552 -0.31541 -0.27669 -0.27458 -0.27173 -0.26381 -0.24921 -0.24362 -0.22447 -0.21467</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.09731 -0.07506 -0.05817 -0.05333 -0.02032 -0.01047 0.01151 0.02224 0.06888 0.08190 0.09347 0.09694 0.10352 0.10627 0.11971 0.12705 0.13445 0.13891 0.14776 0.15564 0.16691 0.17735 0.18862 0.19344 0.19980 0.20577 0.21389 0.22986 0.23251 0.24470 0.25219 0.25848 0.26225 0.27511 0.28229 0.28947 0.30256 0.30550 0.30703 0.30955 0.31765 0.32285 0.33163 0.34276 0.34300 0.34989 0.35690 0.35878 0.36554 0.37496 0.37557 0.37797 0.38202 0.38948 0.39408 0.39939 0.40371 0.40986 0.41472 0.42040 0.43084 0.44421 0.44488 0.45960 0.46993 0.47870 0.48154 0.50413 0.51101 0.51287 0.54120 0.55387 0.57114 0.58206 0.58972 0.59740 0.60950 0.61416 0.63117 0.64832 0.65420 0.68384 0.69121 0.69502 0.69734 0.71589 0.73017 0.74687 0.75229 0.78465 0.81981 0.86589 0.87630 0.89201 0.91353 0.92148 0.94904 0.95779 0.96024 0.99544 1.00610 1.02729 1.03474 1.04032 1.05461 1.10122 1.12500 1.13807 1.15010 1.19176 1.22207 1.23317 1.26483 1.29377 1.33179 1.37890 1.42646 1.45501 1.48180 1.76437 5.86883 5.90091 5.90372 8.80373 22.23032 22.39177 22.46553 22.49218 22.53804 22.55254 22.56767 22.58936 22.64285 22.66514 22.68354 22.71082 22.73217 22.76008 22.77177 31.49444 41.50576 217.70586</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.051268 -0.223213 -0.070162 0.106005 0.254721 0.352647 0.294761 -0.468339 -0.351882 -0.344543 -0.358955 -0.347033 -0.226594 -0.223065 -0.238189 -0.229521 -0.107431 -0.233756 0.247473 0.226756 0.278417 0.226535 0.269832 0.256994 0.258944 0.232196 0.233923 0.234745</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 N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.051268 -0.223213 -0.070162 0.106005 0.254721 0.352647 0.294761 -0.220866 -0.125125 -0.066126 -0.132420 -0.077201 0.030400 0.035879 -0.005993 0.004403 -0.107431 0.000990</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.17050112e+00 -1.15036455e+00 -1.13553942e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
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               <property>
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                        <array dataType="xsd:double" id="a1.49" size="3">-0.000024078 0.000000435 0.000006538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000004610 0.000000635 0.000016337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000021598 0.000007007 -0.000002578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000016546 -0.000022456 0.000005436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000005292 0.000001310 -0.000006749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000011049 -0.000011756 0.000004954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000005777 -0.000002392 -0.000001515</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.157417"
                        y3="1.633601"
                        z3="-0.113699"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.297411"
                        y3="1.731127"
                        z3="-0.119074"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.732291"
                        y3="0.439118"
                        z3="-0.051285"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.524807"
                        y3="0.276357"
                        z3="-0.041995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.180257"
                        y3="0.151739"
                        z3="-0.038019"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.955789"
                        y3="-0.031686"
                        z3="-0.027517"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.367462"
                        y3="-0.489737"
                        z3="-0.001961"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.65734"
                        y3="-1.182804"
                        z3="0.046548"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.124324"
                        y3="1.213356"
                        z3="-0.110417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3980"
                        y3="-1.381069"
                        z3="0.057037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.920358"
                        y3="1.011674"
                        z3="-0.098539"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.040608"
                        y3="-1.459759"
                        z3="0.059039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.508062"
                        y3="0.951674"
                        z3="-0.098769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.774968"
                        y3="-1.679164"
                        z3="0.069704"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.296558"
                        y3="0.70689"
                        z3="-0.085417"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.947483"
                        y3="-0.38545"
                        z3="-0.013942"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.730414"
                        y3="-0.637218"
                        z3="-0.001461"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.306358"
                        y3="-1.572862"
                        z3="0.052773"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.954038"
                        y3="-2.01993"
                        z3="0.104099"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.762518"
                        y3="2.243963"
                        z3="-0.176211"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.666837"
                        y3="-2.195127"
                        z3="0.113198"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.581467"
                        y3="2.050108"
                        z3="-0.163969"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.404559"
                        y3="-2.488889"
                        z3="0.124359"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.231616"
                        y3="1.769879"
                        z3="-0.154787"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.104333"
                        y3="-2.721734"
                        z3="0.135314"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.031283"
                        y3="1.517276"
                        z3="-0.140826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.800482"
                        y3="-0.871147"
                        z3="0.008578"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.61959999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10ClNO/c16-13-8-6-11(7-9-13)14-10-15(18-17-14)12-4-2-1-3-5-12/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,6,7,17,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s2;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
