<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.8981"
                        y3="0.1470"
                        z3="-2.4987"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.1354"
                        y3="-3.6603"
                        z3="0.5677"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="8.0511"
                        y3="-0.7754"
                        z3="-0.5727"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.7518"
                        y3="0.1111"
                        z3="-0.7047"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.3236"
                        y3="-1.2808"
                        z3="0.6175"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3239"
                        y3="2.9405"
                        z3="0.2393"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.6754"
                        y3="5.0194"
                        z3="0.5117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9412"
                        y3="0.5275"
                        z3="-0.1324"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9813"
                        y3="-0.4862"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1394"
                        y3="-0.3586"
                        z3="0.2857"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4184"
                        y3="-0.8268"
                        z3="-0.3814"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1561"
                        y3="1.8051"
                        z3="0.2673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.9106"
                        y3="-0.7341"
                        z3="-1.0108"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0272"
                        y3="-1.2201"
                        z3="1.1849"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6599"
                        y3="-1.1613"
                        z3="0.3394"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.8856"
                        y3="-1.7159"
                        z3="-0.8358"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0024"
                        y3="-2.2019"
                        z3="1.3598"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.9317"
                        y3="-2.4499"
                        z3="0.3495"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.0552"
                        y3="2.9667"
                        z3="-0.2221"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.6691"
                        y3="4.1735"
                        z3="0.6698"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.0981"
                        y3="-1.2320"
                        z3="-0.9781"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.5647"
                        y3="-0.9726"
                        z3="1.3781"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.3335"
                        y3="4.2736"
                        z3="-0.0444"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.4588"
                        y3="-1.1125"
                        z3="-1.2607"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.9254"
                        y3="-0.8531"
                        z3="1.0955"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.3724"
                        y3="-0.9230"
                        z3="-0.2239"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.3702"
                        y3="0.4133"
                        z3="1.0308"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2827"
                        y3="-1.2122"
                        z3="0.8292"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.1974"
                        y3="-1.6430"
                        z3="-1.0798"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8235"
                        y3="0.0168"
                        z3="-0.9561"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1354"
                        y3="2.0280"
                        z3="0.6929"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.3231"
                        y3="-1.0355"
                        z3="1.9926"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.6118"
                        y3="-1.9111"
                        z3="-1.6222"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0284"
                        y3="-2.7637"
                        z3="2.2900"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.4856"
                        y3="2.1424"
                        z3="-0.6567"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.6372"
                        y3="4.4184"
                        z3="1.0871"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.4240"
                        y3="-1.4073"
                        z3="-1.8109"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.2205"
                        y3="-0.9178"
                        z3="2.4070"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.2860"
                        y3="4.7170"
                        z3="-0.2955"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.7940"
                        y3="-1.1751"
                        z3="-2.2929"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.6259"
                        y3="-0.7058"
                        z3="1.9135"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <formula concise="C 19 H 15 Cl 3 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.5744999999997</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/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,17,21,22,14,23,19,11,10,16,12,20,26,18,15,9,13,8,3,2,1,7,6,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:41ClClClOONN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s10;s6s8;s1s9;s9;s5;s13;s14;s2s16s17;s6;s6s7;s15;s15;s7s19;s21;s22;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;/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-29081.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=000068891.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000068891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 18 26 8 10 11 15 12 19 20 20 23 9 12 13 14 11 27 28 29 30 31 16 17 32 21 22 18 33 18 34 23 35 36 24 37 25 38 39 26 40 26 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7293 1.7209 1.7209 1.384 1.4127 1.4224 1.3702 1.408 1.3503 1.3508 1.3145 1.3723 1.4584 1.3558 1.395 1.3949 1.5166 1.0974 1.0964 1.0967 1.0982 1.0908 1.3947 1.3948 1.0873 1.3903 1.3904 1.3949 1.0881 1.3949 1.087 1.375 1.0774 1.0823 1.3949 1.0857 1.3949 1.0863 1.0802 1.3948 1.0871 1.3948 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">8 11 12 12 19 20 4 4 9 8 8 13 4 4 4 11 11 27 5 5 5 10 10 29 6 6 8 1 1 9 9 9 17 5 5 21 13 13 18 14 14 18 2 2 16 6 6 23 6 6 7 15 15 24 15 15 25 7 7 19 21 21 26 22 22 26 3 3 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">10 15 19 20 20 23 9 12 12 13 14 14 11 27 28 27 28 28 10 29 30 29 30 30 8 31 31 9 16 16 17 32 32 21 22 22 18 33 33 18 34 34 16 17 17 23 35 35 7 36 36 24 37 37 25 38 38 19 39 39 26 40 40 26 41 41 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">110.626 116.7617 125.2956 125.3567 109.3477 104.7596 116.1804 122.7938 121.0157 122.2138 117.7816 120.0046 109.0432 112.0129 111.3151 109.7818 107.5992 106.9782 109.0453 109.7491 112.2054 109.8722 107.7056 108.2261 131.3251 111.9384 116.7363 121.8606 118.1444 119.9949 119.9938 121.373 118.6273 119.6907 119.662 120.6472 120.0091 120.1444 119.8466 120.0069 119.1975 120.7953 120.0628 119.9464 119.9908 103.8804 126.4857 129.5993 110.8461 123.9178 125.2361 119.6772 122.6455 117.6531 119.6756 120.5455 119.7789 111.1662 121.2891 127.5428 119.9996 119.225 120.7743 119.9984 119.1965 120.8051 119.9951 120.0028 120.0021</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">10 10 8 8 8 15 15 15 11 11 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 4 4 12 12 4 4 9 9 8 8 14 14 8 8 13 13 4 4 4 27 27 27 28 28 28 1 1 9 9 9 9 32 32 5 5 22 22 5 5 21 21 13 13 33 33 14 14 34 34 6 6 35 35 15 15 37 37 15 15 38 38 21 21 40 40 22 22 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">8 8 10 10 10 11 11 11 15 15 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 12 11 27 28 10 29 30 21 22 8 31 8 31 23 35 23 35 7 36 7 36 6 36 19 39 13 14 13 14 6 31 6 31 1 16 1 16 17 32 17 32 5 29 30 5 29 30 5 29 30 18 33 18 33 18 34 18 34 24 37 24 37 25 38 25 38 2 17 2 17 2 16 2 16 7 39 7 39 26 40 26 40 26 41 26 41 3 25 3 25 3 24 3 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-89.9956 91.1525 179.035 -59.2473 60.4781 -150.9621 88.6388 -31.7249 -30.0039 150.0976 -0.3423 179.4961 179.6748 -0.4868 -179.9986 1.9788 -0.0134 -178.036 179.9715 -0.01 -0.0137 -179.9952 0.0344 -179.9844 -0.0436 179.4908 -88.8172 91.1341 90.0567 -89.9921 -1.0236 179.1442 -179.8214 0.3464 -0.0641 179.9462 179.9858 -0.0039 -179.9524 0.9475 0.0 -179.1001 179.1234 -60.5533 57.1246 56.0627 176.3861 -65.9361 -60.0184 60.3049 177.9828 -179.9835 -0.0057 0.0065 179.9844 0.0013 -179.7898 179.126 -0.6651 -179.8954 -1.7271 0.0021 178.1704 179.8954 -0.0903 -0.0021 -179.9878 179.9227 -0.0052 -0.0553 -179.9831 -179.9267 0.0013 -0.139 179.789 0.0353 -179.4628 177.9719 -1.5263 -0.0036 179.6203 -178.2625 1.3614 0.0036 -179.9985 179.9894 -0.0127 -179.9929 0.0052 0.3891 -179.6128 179.9929 -0.0052 -0.0049 179.997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 19701 NPrTT= 98491 LenC2= 15015 LenP2D= 45155.</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= 314 RedAO= T EigKep= 5.41D-04 NBF= 314</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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 17 out of a maximum of 217</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="117">0.00214 0.00323 0.01017 0.01130 0.01553 0.01737 0.01926 0.02012 0.02100 0.02125 0.02145 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02166 0.02172 0.02180 0.02183 0.02190 0.02195 0.02228 0.02299 0.02347 0.02384 0.02512 0.02776 0.04114 0.05039 0.05705 0.05773 0.05793 0.05854 0.05979 0.10890 0.10931 0.13011 0.13477 0.14503 0.15871 0.15991 0.15998 0.16000 0.16001 0.16002 0.16007 0.16008 0.16030 0.16174 0.19150 0.21893 0.22012 0.22228 0.22555 0.22688 0.22977 0.23128 0.23883 0.23977 0.24496 0.24713 0.24765 0.24990 0.25002 0.25014 0.25138 0.25392 0.27429 0.29197 0.30735 0.32231 0.32548 0.33402 0.33707 0.33941 0.34006 0.34037 0.34732 0.35045 0.35120 0.35154 0.35160 0.35179 0.35242 0.35384 0.35659 0.35748 0.35981 0.36804 0.37754 0.41219 0.42354 0.42498 0.42865 0.43219 0.43663 0.44883 0.45551 0.46421 0.46476 0.46489 0.46623 0.46784 0.46976 0.47301 0.47962 0.49738 0.51267 0.51705 0.52835 0.54266 0.57296 0.62811</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.44028564D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00203679 0.00000168 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000052 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">3.44272 3.43184 3.44902 2.66588 2.79783 2.77360 2.65582 2.66479 2.66869 2.66695 2.53105 2.66638 2.81730 2.58571 2.68604 2.69128 2.88680 2.08996 2.08660 2.09280 2.09441 2.06567 2.66074 2.66394 2.06900 2.67673 2.67769 2.66148 2.06473 2.66086 2.06548 2.63133 2.04693 2.05604 2.67337 2.06653 2.66071 2.06707 2.05467 2.65582 2.06699 2.66633 2.06664 2.04823 2.05331 2.27467 2.15408 1.85442 1.83629 2.09592 2.08771 2.09837 2.16632 2.08126 2.03553 1.83423 1.91588 1.94085 1.93976 1.92311 1.90933 1.83130 1.93685 1.92882 1.92246 1.93443 1.90919 2.23629 1.98695 2.05932 2.10354 2.03801 2.14102 2.13403 2.06442 2.08459 2.17102 2.01162 2.10055 2.06339 2.10525 2.11443 2.06779 2.10926 2.10602 2.07318 2.08551 2.12450 1.84596 2.11680 2.32021 1.95292 2.13299 2.19726 2.08677 2.12136 2.07506 2.09556 2.07724 2.11038 1.93517 2.11072 2.23728 2.08400 2.09698 2.10220 2.07825 2.10194 2.10300 2.08253 2.07941 2.12124 -0.69364 2.50004 2.97727 -1.21858 0.89671 -3.12699 1.08022 -1.04096 -0.01309 3.12896 0.08840 -3.01436 -3.04705 0.13338 -3.13298 0.02827 0.00326 -3.11867 3.13163 -0.00608 -0.00508 3.14039 0.00461 -3.14104 -0.00243 3.13396 -0.89352 2.26195 2.19566 -0.93206 -0.08164 3.01972 3.11212 -0.06970 -0.03029 -3.13294 3.09776 -0.00488 3.12103 -0.03901 -0.00772 3.11543 3.13647 -1.06110 1.05419 1.06510 -3.13246 -1.01718 -1.05433 1.03129 -3.13661 -3.09574 0.02963 0.00828 3.13365 0.01633 -3.14103 -3.10662 0.01921 3.14078 -0.00311 -0.00130 3.13800 -3.14115 0.00024 0.00088 -3.14092 -3.14042 0.00080 0.01749 -3.12448 3.12850 -0.01271 0.00264 -3.13857 -0.00061 -3.13652 3.11803 -0.01788 0.00070 -3.14111 -3.13866 0.00271 0.00012 3.14107 -3.14126 -0.00031 -3.14138 0.00031 0.00043 -3.14106 3.14097 -0.00072 0.00001 3.14151</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">0.00000 -0.00004 -0.00007 -0.00003 -0.00012 -0.00006 -0.00001 0.00006 0.00003 0.00003 0.00006 0.00000 0.00011 -0.00002 0.00004 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00014 -0.00001 0.00009 -0.00006 -0.00003 -0.00004 -0.00005 0.00012 -0.00006 -0.00007 0.00005 0.00002 0.00014 -0.00004 0.00009 -0.00001 -0.00011 -0.00007 -0.00003 0.00004 0.00001 -0.00006 0.00007 -0.00003 -0.00004 0.00000 0.00004 -0.00002 0.00005 -0.00002 0.00000 -0.00005 0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00002 0.00003 -0.00005 -0.00001 -0.00007 0.00007 -0.00001 0.00000 0.00001 0.00004 0.00003 -0.00007 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00006 -0.00002 -0.00197 -0.00192 -0.00198 -0.00008 -0.00002 -0.00001 0.00000 0.00005 0.00023 0.00011 0.00008 -0.00004 -0.00029 -0.00040 -0.00016 -0.00027 0.00029 0.00018 0.00017 0.00006 -0.00011 0.00000 0.00000 -0.00002 -0.00052 -0.00052 -0.00043 -0.00043 0.00014 0.00026 0.00005 0.00017 -0.00001 -0.00012 -0.00001 -0.00012 0.00010 0.00015 0.00010 0.00015 0.00032 0.00033 0.00029 0.00028 0.00029 0.00026 0.00046 0.00046 0.00043 -0.00006 -0.00005 0.00004 0.00006 0.00000 -0.00001 -0.00005 -0.00007 0.00009 0.00011 0.00004 0.00006 -0.00010 -0.00009 -0.00005 -0.00004 -0.00003 0.00006 -0.00004 0.00005 0.00000 -0.00009 0.00002 -0.00007 0.00010 0.00013 0.00023 0.00026 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">3.44272 3.43181 3.44896 2.66584 2.79771 2.77354 2.65581 2.66484 2.66872 2.66698 2.53111 2.66637 2.81741 2.58569 2.68608 2.69124 2.88684 2.08997 2.08660 2.09282 2.09441 2.06564 2.66072 2.66394 2.06901 2.67674 2.67769 2.66149 2.06473 2.66087 2.06548 2.63131 2.04693 2.05604 2.67333 2.06654 2.66070 2.06707 2.05468 2.65583 2.06700 2.66634 2.06665 2.04837 2.05330 2.27477 2.15402 1.85439 1.83625 2.09587 2.08783 2.09831 2.16625 2.08131 2.03555 1.83437 1.91585 1.94094 1.93975 1.92300 1.90925 1.83127 1.93689 1.92883 1.92240 1.93450 1.90915 2.23625 1.98696 2.05937 2.10352 2.03806 2.14099 2.13402 2.06437 2.08465 2.17099 2.01164 2.10055 2.06339 2.10524 2.11443 2.06779 2.10929 2.10600 2.07318 2.08552 2.12449 1.84597 2.11675 2.32025 1.95294 2.13303 2.19721 2.08676 2.12129 2.07513 2.09555 2.07725 2.11039 1.93521 2.11075 2.23721 2.08403 2.09698 2.10217 2.07827 2.10193 2.10298 2.08254 2.07944 2.12121 -0.69358 2.50002 2.97529 -1.22050 0.89473 -3.12707 1.08021 -1.04097 -0.01309 3.12901 0.08862 -3.01425 -3.04697 0.13334 -3.13327 0.02787 0.00311 -3.11894 3.13192 -0.00590 -0.00491 3.14046 0.00450 -3.14104 -0.00242 3.13393 -0.89404 2.26142 2.19523 -0.93250 -0.08150 3.01998 3.11218 -0.06952 -0.03031 -3.13306 3.09775 -0.00501 3.12112 -0.03886 -0.00762 3.11558 3.13679 -1.06077 1.05448 1.06539 -3.13217 -1.01692 -1.05387 1.03175 -3.13619 -3.09580 0.02958 0.00832 3.13370 0.01633 -3.14104 -3.10666 0.01915 3.14087 -0.00301 -0.00125 3.13806 -3.14124 0.00016 0.00084 -3.14095 -3.14044 0.00086 0.01745 -3.12443 3.12850 -0.01280 0.00266 -3.13864 -0.00051 -3.13639 3.11827 -0.01762 0.00070 -3.14112 -3.13867 0.00269 0.00013 3.14110 -3.14126 -0.00030 -3.14143 0.00028 0.00040 -3.14109 3.14101 -0.00069 0.00005 3.14153</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">0.000055 0.000009 0.007902 0.002037</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.883476e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 18 26 8 10 11 15 12 19 20 20 23 9 12 13 14 11 27 28 29 30 31 16 17 32 21 22 18 33 18 34 23 35 36 24 37 25 38 39 26 40 26 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8218 1.8161 1.8251 1.4107 1.4805 1.4677 1.4054 1.4101 1.4122 1.4113 1.3394 1.411 1.4909 1.3683 1.4214 1.4242 1.5276 1.106 1.1042 1.1075 1.1083 1.0931 1.408 1.4097 1.0949 1.4165 1.417 1.4084 1.0926 1.4081 1.093 1.3924 1.0832 1.088 1.4147 1.0936 1.408 1.0938 1.0873 1.4054 1.0938 1.411 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">8 11 12 12 19 20 4 4 9 8 8 13 4 4 4 11 11 27 5 5 5 10 10 29 6 6 8 1 1 9 9 9 17 5 5 21 13 13 18 14 14 18 2 2 16 6 6 23 6 6 7 15 15 24 15 15 25 7 7 19 21 21 26 22 22 26 3 3 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">10 15 19 20 20 23 9 12 12 13 14 14 11 27 28 27 28 28 10 29 30 29 30 30 8 31 31 9 16 16 17 32 32 21 22 22 18 33 33 18 34 34 16 17 17 23 35 35 7 36 36 24 37 37 25 38 38 19 39 39 26 40 40 26 41 41 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">117.355 117.6459 130.3292 123.4196 106.2505 105.2117 120.0874 119.6171 120.2278 124.1209 119.2473 116.6273 105.0934 109.7719 111.2027 111.1399 110.1859 109.3964 104.9259 110.9731 110.5133 110.1486 110.8345 109.3884 128.1301 113.8441 117.9906 120.524 116.7695 122.6712 122.2708 118.2824 119.4385 124.39 115.2573 120.3527 118.2233 120.6218 121.1482 118.4758 120.8516 120.6663 118.7842 119.4911 121.7247 105.7657 121.2837 132.9381 111.8941 122.2116 125.8939 119.5629 121.5447 118.8923 120.0668 119.0172 120.916 110.8773 120.9354 128.1866 119.4047 120.1479 120.4474 119.0747 120.4321 120.4932 119.3201 119.1416 121.5383</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">10 10 8 8 8 15 15 15 11 11 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 4 4 12 12 4 4 9 9 8 8 14 14 8 8 13 13 4 4 4 27 27 27 28 28 28 1 1 9 9 9 9 32 32 5 5 22 22 5 5 21 21 13 13 33 33 14 14 34 34 6 6 35 35 15 15 37 37 15 15 38 38 21 21 40 40 22 22 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">8 8 10 10 10 11 11 11 15 15 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">9 12 11 27 28 10 29 30 21 22 8 31 8 31 23 35 23 35 7 36 7 36 6 36 19 39 13 14 13 14 6 31 6 31 1 16 1 16 17 32 17 32 5 29 30 5 29 30 5 29 30 18 33 18 33 18 34 18 34 24 37 24 37 25 38 25 38 2 17 2 17 2 16 2 16 7 39 7 39 26 40 26 40 26 41 26 41 3 25 3 25 3 24 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-39.7429 143.242 170.5848 -69.8193 51.3775 -179.1635 61.8922 -59.6424 -0.7499 179.2763 5.0647 -172.7102 -174.5829 7.6422 -179.5067 1.6197 0.187 -178.6866 179.4289 -0.3486 -0.2913 179.9312 0.2639 -179.9684 -0.139 179.5626 -51.1947 129.6 125.802 -53.4032 -4.6777 173.0175 178.3114 -3.9934 -1.7356 -179.5041 177.4887 -0.2798 178.8216 -2.2349 -0.4424 178.5011 179.7066 -60.7963 60.4004 61.026 -179.4769 -58.2801 -60.4086 59.0885 -179.7147 -177.3727 1.6977 0.4743 179.5447 0.9357 -179.9675 -177.996 1.1008 179.9532 -0.1784 -0.0742 179.7942 -179.9744 0.0138 0.0506 -179.9612 -179.9327 0.0456 1.002 -179.0197 179.2498 -0.7283 0.1514 -179.8268 -0.035 -179.7094 178.6501 -1.0243 0.0402 -179.9726 -179.8318 0.1555 0.0068 179.9703 -179.9811 -0.0176 -179.9879 0.0175 0.0249 -179.9697 179.9643 -0.0412 0.0008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.8981"
                                 y3="0.1470"
                                 z3="-2.4987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.1354"
                                 y3="-3.6603"
                                 z3="0.5677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="8.0511"
                                 y3="-0.7754"
                                 z3="-0.5727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.7518"
                                 y3="0.1111"
                                 z3="-0.7047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.3236"
                                 y3="-1.2808"
                                 z3="0.6175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.3239"
                                 y3="2.9405"
                                 z3="0.2393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.6754"
                                 y3="5.0194"
                                 z3="0.5117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9412"
                                 y3="0.5275"
                                 z3="-0.1324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9813"
                                 y3="-0.4862"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1394"
                                 y3="-0.3586"
                                 z3="0.2857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.4184"
                                 y3="-0.8268"
                                 z3="-0.3814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.1561"
                                 y3="1.8051"
                                 z3="0.2673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.9106"
                                 y3="-0.7341"
                                 z3="-1.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0272"
                                 y3="-1.2201"
                                 z3="1.1849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6599"
                                 y3="-1.1613"
                                 z3="0.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.8856"
                                 y3="-1.7159"
                                 z3="-0.8358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.0024"
                                 y3="-2.2019"
                                 z3="1.3598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.9317"
                                 y3="-2.4499"
                                 z3="0.3495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.0552"
                                 y3="2.9667"
                                 z3="-0.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.6691"
                                 y3="4.1735"
                                 z3="0.6698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.0981"
                                 y3="-1.2320"
                                 z3="-0.9781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.5647"
                                 y3="-0.9726"
                                 z3="1.3781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.3335"
                                 y3="4.2736"
                                 z3="-0.0444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.4588"
                                 y3="-1.1125"
                                 z3="-1.2607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.9254"
                                 y3="-0.8531"
                                 z3="1.0955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.3724"
                                 y3="-0.9230"
                                 z3="-0.2239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.3702"
                                 y3="0.4133"
                                 z3="1.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2827"
                                 y3="-1.2122"
                                 z3="0.8292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.1974"
                                 y3="-1.6430"
                                 z3="-1.0798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.8235"
                                 y3="0.0168"
                                 z3="-0.9561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.1354"
                                 y3="2.0280"
                                 z3="0.6929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.3231"
                                 y3="-1.0355"
                                 z3="1.9926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.6118"
                                 y3="-1.9111"
                                 z3="-1.6222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0284"
                                 y3="-2.7637"
                                 z3="2.2900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.4856"
                                 y3="2.1424"
                                 z3="-0.6567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.6372"
                                 y3="4.4184"
                                 z3="1.0871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.4240"
                                 y3="-1.4073"
                                 z3="-1.8109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.2205"
                                 y3="-0.9178"
                                 z3="2.4070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.2860"
                                 y3="4.7170"
                                 z3="-0.2955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.7940"
                                 y3="-1.1751"
                                 z3="-2.2929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.6259"
                                 y3="-0.7058"
                                 z3="1.9135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 15 Cl 3 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.5744999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,17,21,22,14,23,19,11,10,16,12,20,26,18,15,9,13,8,3,2,1,7,6,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:41ClClClOONN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s10;s6s8;s1s9;s9;s5;s13;s14;s2s16s17;s6;s6s7;s15;s15;s7s19;s21;s22;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2183010 0.0625699 0.0529898</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.07470 -0.07132 -0.06251 -0.05417 -0.03887 -0.01769 0.00608 0.01971 0.02159 0.02330 0.02808 0.05811 0.06575 0.07409 0.08636 0.09245 0.09483 0.10482 0.11177 0.11999 0.12431 0.12517 0.13186 0.13638 0.14096 0.14508 0.14728 0.15061 0.15633 0.16233 0.17100 0.17355 0.18224 0.18846 0.19051 0.19875 0.20535 0.20630 0.22010 0.22489 0.23824 0.24142 0.24380 0.24867 0.25259 0.25873 0.26580 0.28054 0.28354 0.28782 0.29153 0.29531 0.29670 0.30089 0.30456 0.31385 0.32006 0.32274 0.33164 0.33298 0.33994 0.34051 0.34537 0.34609 0.34950 0.35389 0.35976 0.36300 0.37001 0.37371 0.38082 0.38470 0.38950 0.39334 0.39640 0.39931 0.40080 0.40459 0.41102 0.41888 0.42683 0.43107 0.43601 0.44824 0.45608 0.45799 0.46290 0.46371 0.46846 0.47938 0.49662 0.50531 0.50866 0.50946 0.51491 0.52676 0.53329 0.54844 0.56297 0.57601 0.59158 0.60450 0.61228 0.61440 0.61748 0.62227 0.62762 0.63369 0.64271 0.64517 0.66472 0.66555 0.67416 0.68438 0.68974 0.69228 0.70703 0.72434 0.73448 0.74500 0.74814 0.76235 0.78196 0.78557 0.80275 0.82400 0.83856 0.85326 0.85576 0.87793 0.88728 0.89361 0.90313 0.90736 0.91341 0.93547 0.93957 0.94817 0.95855 0.96025 0.98913 1.00241 1.00660 1.01928 1.03179 1.03680 1.04437 1.06683 1.08209 1.10105 1.12398 1.13487 1.13626 1.14523 1.16035 1.17417 1.19242 1.20056 1.21233 1.25574 1.27968 1.28702 1.31324 1.33497 1.40595 1.42803 1.44488 1.46039 1.51489 1.76901 1.78699 5.85035 5.86944 5.86962 5.88017 5.88381 5.88994 5.90209 5.90267 5.91318 8.81857 8.85049 8.89893 22.25452 22.25784 22.41613 22.45410 22.48552 22.49860 22.50239 22.52695 22.55001 22.55901 22.61265 22.62158 22.64168 22.66809 22.67610 22.68276 22.69949 22.77830 22.78026 31.45004 31.51988 41.53697 41.55611 217.72925 217.76673 217.82649</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="314">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="314">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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>
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                     <matrix cols="314"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="314">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string"
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                            size="314">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0542</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-180.0724 -199.9105 -163.8236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1949 -3.3839 -1.0470</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1964 -18.6416 17.4452 1.1949 -3.3839 -1.0470</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-116.6954 -65.0334 56.3207 10.5123 76.9590 36.8990 31.4934 7.6565 -3.9080 -5.6957</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19855.2983 -6126.6312 -1168.2857 -296.6243 295.4256 -228.0684 -84.3175 -25.2017 16.2847 -3975.2848 -3076.8091 -1038.7289 79.1825 -57.3739 -106.7915</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.752286"
                                 y3="-1.311456"
                                 z3="-2.200649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.284793"
                                 y3="-4.160726"
                                 z3="0.947891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="8.131412"
                                 y3="-2.357599"
                                 z3="-0.958149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.534683"
                                 y3="0.836763"
                                 z3="-0.189661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.39902"
                                 y3="-1.220978"
                                 z3="0.529975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.940636"
                                 y3="3.40772"
                                 z3="0.049889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.869341"
                                 y3="5.685557"
                                 z3="0.091675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.913739"
                                 y3="0.90964"
                                 z3="0.098487">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.708148"
                                 y3="-0.339986"
                                 z3="0.271663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.252544"
                                 y3="-0.20356"
                                 z3="0.510358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.619646"
                                 y3="-0.19381"
                                 z3="-0.171252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.528718"
                                 y3="2.130545"
                                 z3="0.157088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.715352"
                                 y3="-1.415429"
                                 z3="-0.657701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.533162"
                                 y3="-0.486053"
                                 z3="1.423299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.727818"
                                 y3="-1.424408"
                                 z3="0.120027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-2.578563"
                                 z3="-0.468233">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
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                                 y3="-1.629406"
                                 z3="1.63887">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.286199"
                                 y3="-2.666413"
                                 z3="0.687332">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.608593"
                                 y3="3.779474"
                                 z3="-0.236111">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.655328"
                                 y3="4.610538"
                                 z3="0.234777">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.357771"
                                 y3="-0.715931"
                                 z3="-0.932397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.437965"
                                 y3="-2.416035"
                                 z3="0.841258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.589222"
                                 y3="5.171424"
                                 z3="-0.204704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.703796"
                                 y3="-1.003231"
                                 z3="-1.25952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.777448"
                                 y3="-2.702029"
                                 z3="0.51504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.394823"
                                 y3="-1.989035"
                                 z3="-0.534387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.33978"
                                 y3="0.051725"
                                 z3="1.58291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.217661"
                                 y3="-1.197259"
                                 z3="0.406995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.512244"
                                 y3="-0.442043"
                                 z3="-1.24518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.103788"
                                 y3="0.797962"
                                 z3="-0.069497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.616137"
                                 y3="2.152522"
                                 z3="0.266239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.529133"
                                 y3="0.315273"
                                 z3="2.169353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.471836"
                                 y3="-3.382136"
                                 z3="-1.20841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.954304"
                                 y3="-1.717029"
                                 z3="2.531113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.151096"
                                 y3="3.035421"
                                 z3="-0.442393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.717808"
                                 y3="4.623754"
                                 z3="0.468711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.827203"
                                 y3="0.050739"
                                 z3="-1.503878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.929981"
                                 y3="-2.950239"
                                 z3="1.649388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.253429"
                                 y3="5.836054"
                                 z3="-0.379054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.199763"
                                 y3="-0.46163"
                                 z3="-2.070133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.331321"
                                 y3="-3.465825"
                                 z3="1.068072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 15 Cl 3 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.5744999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,17,21,22,14,23,19,11,10,16,12,20,26,18,15,9,13,8,3,2,1,7,6,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:41ClClClOONN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s10;s6s8;s1s9;s9;s5;s13;s14;s2s16s17;s6;s6s7;s15;s15;s7s19;s21;s22;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.523609 0.000000 10.016272 13.670363 0.000000 3.184568 6.988023 9.267995 0.000000 4.969692 8.237582 6.030484 3.654968 0.000000 5.231732 8.322930 11.649086 2.940052 6.363014 0.000000 7.363874 10.456945 12.876706 5.036990 8.130882 2.279335 0.000000 3.200838 6.147691 10.615856 1.410721 4.829659 2.498697 4.776128 0.000000 2.823075 4.657729 11.094110 2.514261 5.189031 3.831913 6.086309 1.490852 0.000000 3.549131 6.820022 8.298974 1.480549 2.375476 4.250107 6.273706 2.470149 2.973430 0.000000 4.091150 8.041155 6.906829 2.388212 1.467725 5.069076 6.841720 3.711492 4.352855 1.527631 0.000000 4.243718 6.913856 11.620050 2.402141 5.971127 1.410145 3.616237 1.368299 2.479686 3.648049 4.766483 0.000000 1.821810 4.088595 10.891751 3.169660 5.254064 4.935953 7.190361 2.573004 1.421389 3.411949 4.530032 3.643164 0.000000 4.121384 4.098469 12.051401 3.652719 6.043917 4.425366 6.529188 2.515078 1.424166 3.904463 5.401799 3.075513 2.421387 0.000000 5.952296 9.455155 4.628709 4.835051 1.405398 7.448876 9.048790 6.105359 6.528448 3.704100 2.458374 7.196062 6.489944 7.436455 0.000000 2.759010 2.782943 11.629707 4.522340 6.121388 6.204174 8.439333 3.867858 2.482645 4.535859 5.642831 4.845912 1.408005 2.821121 7.329080 0.000000 4.634971 2.792559 12.749081 4.880890 6.831107 5.796745 7.871016 3.827988 2.481801 4.929301 6.381616 4.424282 2.814995 1.409695 8.201390 2.460043 0.000000 4.073949 1.816054 12.529965 5.207229 6.841506 6.542407 8.715011 4.331681 2.841705 5.166929 6.459871 5.136215 2.416948 2.421298 8.129506 1.408395 1.408065 0.000000 5.575393 9.290613 10.703864 2.944005 5.885333 1.412209 2.308697 3.170380 4.651442 4.142865 4.555902 2.561338 5.621671 5.431525 6.783192 6.982638 6.827422 7.478435 0.000000 6.466591 9.184645 12.896968 4.349559 7.722704 1.411290 1.339372 3.776927 4.950943 5.630915 6.443759 2.484439 6.091995 5.306451 8.785118 7.270984 6.611346 7.471183 2.258656 0.000000 6.268644 10.410626 4.115350 5.186388 2.496058 7.592056 8.989143 6.560262 7.177626 4.381433 2.889512 7.530812 7.112933 8.238262 1.416466 8.075119 9.105357 9.008113 6.734853 8.883531 0.000000 6.985162 9.878630 4.108872 6.030814 2.383769 8.673462 10.294648 7.208049 7.463334 4.745766 3.729126 8.347104 7.376858 8.222072 1.416971 8.032953 8.838345 8.729113 8.063052 10.002768 2.458177 0.000000 6.882169 10.510275 11.545706 4.335030 7.094515 2.236468 1.410985 4.473150 5.923885 5.487289 5.802237 3.624843 6.936300 6.582114 7.889695 8.277820 7.977263 8.711777 1.392439 2.185527 7.724197 9.161669 0.000000 7.521561 11.644377 2.796151 6.591570 3.764472 8.922353 10.194019 7.970577 8.575851 5.786889 4.303460 8.921974 8.450689 9.632569 2.446432 9.357230 10.461917 10.312924 7.985480 10.179503 1.414685 2.830479 8.879249 0.000000 8.124380 11.166393 2.798225 7.270671 3.688836 9.854655 11.358003 8.507175 8.811573 6.063574 4.904026 9.616356 8.669389 9.613685 2.447311 9.316175 10.225251 10.065184 9.129931 11.165299 2.838158 1.407986 10.151048 2.457723 0.000000 8.343316 11.971918 1.825145 7.491464 4.205855 9.947171 11.295474 8.822417 9.286182 6.481281 5.114392 9.852850 9.129048 10.230170 2.803565 9.898485 10.947824 10.771985 9.078133 11.227253 2.434910 2.429819 10.007884 1.405398 1.410961 0.000000 4.533246 7.055764 8.542327 2.126730 2.639870 4.337414 6.232501 2.831586 3.341059 1.105961 2.185276 3.818736 4.062845 3.913357 3.974644 5.075549 4.962635 5.439670 4.254923 5.618800 4.802116 4.840972 5.501812 6.161575 6.188032 6.731359 0.000000 3.027858 5.894958 8.539147 2.143303 2.619677 4.929706 7.085240 2.722293 2.637377 1.104180 2.171860 4.059275 2.723901 3.539948 3.962418 3.654479 4.313719 4.334744 5.033317 6.300983 4.791683 4.832065 6.408772 6.154557 6.182017 6.725924 1.803740 0.000000 3.510834 8.052197 6.896747 2.634270 2.131733 5.331066 7.125292 3.920440 4.485860 2.173852 1.107464 4.991387 4.377805 5.707787 2.781654 5.490857 6.621846 6.504181 4.830878 6.714723 2.875738 4.099964 6.083565 4.228977 5.137886 5.170878 3.101060 2.508507 0.000000 4.884747 8.956271 6.861452 2.641491 2.126652 4.814816 6.300819 4.022587 4.956414 2.183204 1.108313 4.825684 5.335652 5.970957 2.759044 6.542490 7.084676 7.307983 4.034128 6.105531 2.849019 4.075247 5.137875 4.197679 5.107583 5.137748 2.529633 3.097914 1.808249 0.000000 4.643126 6.565528 12.642992 3.381482 6.901607 2.104670 3.945137 2.114487 2.652747 4.536233 5.754138 1.093104 3.794121 2.882317 8.170036 4.789528 4.086001 4.883486 3.456103 2.639316 8.558502 9.277442 4.300904 9.957302 10.576767 10.863370 4.668646 4.773938 5.942765 5.887707 0.000000 4.990025 4.960734 12.365024 3.847548 6.339608 4.071692 5.992629 2.692815 2.169011 4.162035 5.678690 2.888815 3.413181 1.094868 7.738835 3.915740 2.168671 3.414673 5.129961 4.791182 8.537417 8.526344 6.153164 9.936931 9.922364 10.540633 3.921972 4.044688 6.135800 6.080726 2.646676 0.000000 2.868642 2.922781 11.651081 5.240594 6.493039 7.073192 9.299531 4.749210 3.468215 5.189270 6.096254 5.757057 2.177955 3.913687 7.578421 1.092607 3.451660 2.183869 7.773814 8.162863 8.275722 8.227967 9.081866 9.479137 9.433032 9.987292 5.840487 4.239444 5.786757 7.061014 5.729559 5.008333 0.000000 5.727738 2.930439 13.558070 5.784247 7.636884 6.442183 8.382490 4.697031 3.470818 5.786649 7.269099 5.130622 3.907993 2.182246 9.015443 3.448858 1.093005 2.178812 7.533544 7.113126 9.985632 9.568644 8.601710 11.334615 10.963817 11.758995 5.661705 5.217071 7.596198 7.931268 4.679078 2.508433 4.353657 0.000000 5.060599 9.125037 9.645523 2.316951 4.910763 2.180892 3.374999 3.012480 4.480906 3.377725 3.557822 2.891294 5.298390 5.427277 5.744505 6.689170 6.794439 7.312782 1.083187 3.288703 5.657637 7.052899 2.273120 6.914541 8.092642 8.014845 3.611080 4.332784 3.819679 2.993039 3.933664 5.269203 7.409282 7.582389 0.000000 6.798197 8.936002 13.826758 4.990695 8.460510 2.193739 2.164812 4.145645 5.069216 6.250471 7.218511 2.779773 6.224584 5.201486 9.598917 7.266707 6.391006 7.315559 3.298000 1.088010 9.782143 10.780263 3.246765 11.109292 11.992878 12.124376 6.213607 6.792571 7.480185 6.986940 2.481596 4.635815 8.183368 6.781441 4.280342 0.000000 5.785478 10.333251 4.962271 4.622884 2.791689 6.852115 8.169920 6.021935 6.783512 4.110961 2.590175 6.890728 6.758009 7.939237 2.196134 7.840078 8.900842 8.832418 5.931862 8.114056 1.093561 3.457986 6.885788 2.166140 3.931567 3.419541 4.657294 4.644336 2.380923 2.363462 7.934363 8.226681 8.071425 9.824511 4.852715 9.040507 0.000000 7.056668 9.320378 4.980210 6.136507 2.566568 8.800352 10.518345 7.173077 7.264731 4.729184 4.031163 8.352013 7.199914 7.862686 2.169787 7.721225 8.364035 8.277181 8.333235 10.125847 3.441039 1.093845 9.477461 3.924157 2.182083 3.430486 4.680358 4.671126 4.529351 4.509829 9.213858 8.159186 7.946097 9.012701 7.381304 10.828114 4.354253 0.000000 7.643821 11.505142 11.381297 5.064573 7.431796 3.300715 2.179539 5.403167 6.880250 6.104751 6.186194 4.664610 7.840619 7.586553 8.064414 9.208479 8.989141 9.697286 2.234510 3.215516 7.751150 9.332550 1.087286 8.789627 10.208480 9.948511 6.108619 7.092763 6.461370 5.376061 5.381297 7.161087 9.976997 9.624896 2.803218 4.237818 6.892530 9.738098 0.000000 7.998394 12.437315 2.926172 7.111594 4.667206 9.259182 10.371681 8.509536 9.211389 6.488062 4.965375 9.373700 9.076561 10.340913 3.440095 10.042856 11.223961 11.064360 8.228263 10.461937 2.179919 3.924262 9.016731 1.093805 3.446862 2.174748 6.924425 6.918139 4.759597 4.729284 10.423258 10.640875 10.139613 12.130981 7.173930 11.430882 2.492430 5.017960 8.824934 0.000000 8.981678 11.637501 2.928150 8.199766 4.559810 10.803129 12.326881 9.384338 9.597768 6.921340 5.868720 10.519008 9.435290 10.310831 3.441569 9.976207 10.832486 10.654376 10.117196 12.111229 3.931754 2.176763 11.140733 3.446134 1.093620 2.180096 6.966834 6.962225 6.141489 6.111135 11.452540 10.617818 10.064356 11.513649 9.096312 12.914546 5.025112 2.523923 11.205351 4.346358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1657650 0.0688668 0.0519552</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= 280 280 281 281 281 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 19701 NPrTT= 98491 LenC2= 14800 LenP2D= 44156.</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= 314 RedAO= T EigKep= 6.27D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 280 280 280 280 280 MxSgAt= 41 MxSgA2= 41.</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">-2371.11703660790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.19411702157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077080413666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.42705902666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232942005090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.39849787760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028561149056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.48849027999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089992402386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49371720810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005226928109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49396796225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250754152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49408584870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117886451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49409471232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008863615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49441867135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000323959036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49441872223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49441898284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49441964651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000663671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49441968225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49441968482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49441968507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.49441968510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2371.49441969</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.365057511049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.059552542318e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.355356027913e+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=1238869836.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      318816 IEndB=      318816 NGot=  4160749568 MDV=  2937507513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2937507513 LenY=  2937408476</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=  49455 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">-8.27641994e-01 -1.29760436e+00 4.18742579e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001814605 0.020343888 -0.032010902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030493549 -0.030196355 0.004789504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045784381 0.004135395 -0.009474255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005737160 0.004996162 -0.030552844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013540720 -0.000580517 0.032246673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033081827 -0.066891493 -0.004745375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005892888 0.035513135 0.006624307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007507754 0.029146006 -0.000918789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007229333 0.007805833 0.002506934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024833593 -0.022774303 0.027385698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014511708 0.004867559 -0.019871406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016662698 0.005630427 0.008316795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006684255 -0.019120425 0.019147252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005709138 -0.009056233 0.007657725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961036 -0.000868369 -0.007203540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010969116 -0.004300002 -0.009932152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001741528 -0.007662177 0.014842870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022240405 0.021208505 -0.002772747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042848841 0.002382779 -0.015137100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033166848 0.022316380 0.018343623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008470118 -0.001587271 -0.017115713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001488689 -0.000435527 0.014926327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034414798 0.010692889 -0.010568860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002476965 -0.000723781 -0.010100230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004067678 0.000138501 0.010134354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027568282 -0.002299733 0.004112464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002287396 0.007140905 0.004088448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004872577 -0.006054657 0.004589256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003420814 -0.003987044 -0.006638106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006086894 0.004088699 -0.003973438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003772402 -0.000525051 -0.000014006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003239331 0.003313868 0.001816645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002765653 -0.000407456 -0.003194018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001978440 -0.003784106 0.003641268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003118856 -0.004372513 -0.001490447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003683409 -0.001099068 0.001074344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005103891 -0.000426012 -0.002283971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003617353 0.000280610 0.004144999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004770058 0.002390190 -0.000941976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003349454 -0.000152381 -0.004301817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004416210 0.000912744 0.002852204</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066891493</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015261758</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54330930565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54337449854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065192897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54345077308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076274533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54344791455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002858525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54345232173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004407180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54345224846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000073277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54345237434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54345237733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54345237760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54345237769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54345237771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-2371.54345238</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.362935345330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.051165428794e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.314836911554e+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=1238869836.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      318816 IEndB=      318816 NGot=  4160749568 MDV=  2937507513</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2937507513 LenY=  2937408476</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=  49455 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="314">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                     <array dataType="xsd:string" dictRef="x:label" size="314">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="314">-100.729708 -100.727972 -100.703962 -18.816834 -18.811958 -14.079779 -13.993335 -10.003339 -10.000115 -9.993843 -9.983540 -9.977767 -9.977309 -9.969272 -9.966582 -9.966247 -9.957358 -9.955580 -9.952920 -9.950524 -9.934544 -9.930695 -9.929705 -9.928066 -9.924125 -9.920494 -9.208635 -9.206937 -9.182967 -7.034562 -7.032854 -7.020844 -7.019964 -7.018951 -7.018461 -7.008759 -6.994924 -6.994709 -0.994162 -0.986634 -0.946987 -0.852172 -0.830316 -0.815679 -0.814128 -0.782629 -0.768091 -0.747991 -0.720374 -0.708081 -0.700875 -0.695515 -0.679320 -0.660247 -0.609998 -0.598676 -0.590941 -0.572436 -0.557804 -0.549070 -0.546878 -0.527049 -0.515190 -0.497484 -0.488083 -0.471300 -0.464051 -0.451789 -0.449919 -0.438871 -0.434855 -0.429081 -0.420281 -0.419102 -0.410124 -0.402409 -0.401017 -0.395595 -0.394465 -0.390666 -0.381757 -0.372464 -0.368587 -0.360449 -0.357682 -0.351999 -0.344654 -0.337681 -0.331522 -0.316755 -0.305077 -0.303197 -0.299729 -0.294986 -0.290958 -0.272975 -0.270529 -0.268617 -0.260243 -0.250501 -0.247729 -0.220014 -0.218598 -0.205998 -0.201788 -0.093750 -0.082627 -0.058720 -0.057147 -0.051613 -0.043306 -0.017468 -0.017028 -0.001572 0.002645 0.015083 0.049883 0.066147 0.067271 0.081662 0.084674 0.088056 0.096091 0.099973 0.107585 0.110545 0.119282 0.127442 0.127995 0.132148 0.134783 0.137578 0.140999 0.142334 0.146718 0.156856 0.168555 0.173716 0.176987 0.186387 0.186804 0.195477 0.198325 0.206776 0.211932 0.221122 0.230459 0.234518 0.241828 0.249126 0.256877 0.260204 0.265324 0.272573 0.280828 0.282367 0.287080 0.290209 0.295798 0.301297 0.307117 0.311421 0.316975 0.319948 0.322665 0.324248 0.327924 0.337140 0.343450 0.344745 0.351073 0.352610 0.359975 0.367333 0.368461 0.370571 0.374697 0.377493 0.381548 0.383624 0.386449 0.393780 0.395607 0.401123 0.410192 0.412520 0.414457 0.418022 0.424341 0.430839 0.436358 0.443770 0.450469 0.461161 0.473174 0.478690 0.479736 0.492935 0.496631 0.498036 0.509109 0.528095 0.529748 0.546626 0.561176 0.576236 0.584045 0.590634 0.596331 0.603196 0.606205 0.614253 0.619670 0.622809 0.626641 0.641281 0.652878 0.665636 0.678168 0.679867 0.685115 0.699827 0.712686 0.728386 0.737644 0.745238 0.755762 0.769550 0.779589 0.799749 0.815684 0.820228 0.844029 0.852808 0.870537 0.873467 0.891960 0.895108 0.897446 0.912603 0.924689 0.936083 0.938795 0.958419 0.960253 0.977117 0.988478 1.003308 1.010928 1.020787 1.031318 1.037602 1.064043 1.065988 1.093402 1.118914 1.124865 1.149138 1.158263 1.159732 1.168070 1.178780 1.205888 1.213069 1.240813 1.257113 1.270259 1.308645 1.328223 1.358864 1.399973 1.435140 1.451951 1.488946 1.750990 1.782164 5.850310 5.869395 5.873883 5.879914 5.885325 5.890303 5.904691 5.908473 5.919687 8.763377 8.800907 8.855830 22.239149 22.247147 22.403723 22.440551 22.467452 22.484176 22.492175 22.521086 22.538680 22.551543 22.591248 22.602905 22.624808 22.647563 22.651392 22.669916 22.687065 22.741213 22.753410 31.445673 31.510037 41.526261 41.543137 217.660476 217.702112 217.770062</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="314">137.016825 137.016875 137.016909 29.116620 29.116104 22.045201 22.047702 15.955284 15.956499 15.955900 15.957210 15.957749 15.957714 15.956675 15.953905 15.954875 15.955309 15.953680 15.954599 15.954625 15.955818 15.954955 15.955246 15.954943 15.954705 15.955572 21.398294 21.398151 21.398096 20.479030 20.478925 20.497379 20.498117 20.497655 20.497854 20.479073 20.497630 20.497512 2.475625 2.547249 1.850017 1.819968 1.992582 2.529915 1.868348 2.323788 2.266615 1.983324 1.895174 1.937719 1.646632 1.881452 1.917694 2.049503 1.799349 1.702530 1.628313 1.581168 1.657720 1.628865 1.611917 1.503817 1.360687 1.369889 1.606302 1.194754 1.280072 1.558283 1.779755 1.625687 1.487229 1.566921 1.454175 1.439272 1.391611 1.406136 1.323996 1.333209 1.424273 1.241178 1.498824 1.852834 1.434090 1.560397 1.196851 1.864786 1.691456 1.596850 1.778528 1.616573 1.892067 2.014341 2.005773 2.065038 2.369558 1.992904 2.384022 2.074928 1.676094 1.821086 1.157748 1.728920 1.593305 1.831699 1.677078 1.647917 1.481531 1.386634 2.615964 1.856710 1.707108 2.759515 2.658205 1.998446 2.032758 1.688902 1.879925 1.343229 1.409978 1.420489 1.808647 1.495490 1.442140 1.555566 1.715222 1.509802 1.407687 1.654898 1.570666 1.652951 1.682708 1.322635 1.400018 1.371734 1.625284 1.562355 1.389203 1.268321 1.516052 1.547709 1.663167 1.455315 1.052014 1.389541 1.735802 1.926352 1.312550 1.460769 1.107200 1.312491 1.358685 1.298174 1.369986 1.603314 1.367148 2.012696 1.512129 1.461065 1.480071 1.503736 1.728915 1.512365 1.709475 1.641569 1.425283 1.672015 1.617254 1.846603 1.521179 1.887429 1.932315 1.858497 1.786207 1.713797 1.821376 2.029518 1.847545 1.633127 2.003734 1.653232 2.021885 1.690355 1.937969 1.918076 2.016253 2.156698 2.426845 2.327948 2.188846 1.846935 1.971227 1.818549 2.020178 2.219604 2.056344 1.991135 2.349931 2.456029 2.126530 2.354449 2.686240 2.379758 2.759397 2.188279 2.657430 3.072986 2.144866 2.438517 2.807269 2.432872 2.559457 2.276494 2.760825 3.005951 1.846563 2.226699 2.270547 3.140725 2.665078 2.677759 3.231612 2.837358 2.575986 2.636750 2.658200 2.734899 2.817545 2.865962 2.967023 2.864987 2.734348 2.648748 2.714166 2.600277 2.716469 2.662952 2.835168 2.857057 2.901088 2.882515 2.904831 2.854654 3.007722 2.998829 2.881438 2.952759 3.017541 3.042549 2.875186 3.116594 2.994814 3.022654 3.164167 2.871106 2.925300 3.184810 3.214559 2.877413 2.800833 2.823673 2.982369 3.012396 3.106599 3.145919 2.946084 2.724003 3.076992 2.735603 3.313293 2.967963 3.344569 3.284646 3.051596 3.560939 5.396510 5.329261 16.517949 16.515700 16.519423 16.529113 16.574401 16.566391 16.516507 16.579367 16.511499 34.844736 34.857855 34.907469 57.405597 57.407467 57.400174 57.401224 57.399216 57.408271 57.404669 57.403016 57.406853 57.407856 57.381893 57.393226 57.400565 57.396491 57.396408 57.395823 57.398567 57.383137 57.382634 80.072789 80.069960 105.842360 105.841924 561.894469 561.913506 562.015707</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.362935345330D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9508.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 18:00:15 2017</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.032801 0.019114 -0.007026 -0.248674 -0.252969 -0.081409 -0.049887 0.160834 0.440348 -0.339489 -0.331980 -0.141360 -0.371856 -0.358794 0.378380 -0.182642 -0.224340 -0.169841 -0.181182 -0.255259 -0.340763 -0.364523 -0.377559 -0.200358 -0.168805 -0.186022 0.231686 0.237939 0.229211 0.214746 0.232934 0.265482 0.279812 0.263263 0.291801 0.264470 0.261843 0.259620 0.258840 0.254301 0.257309</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="100">-14.07978 -13.99333 -10.00334 -10.00011 -9.99384 -9.98354 -9.97777 -9.97731 -9.96927 -9.96658 -9.96625 -9.95736 -9.95558 -9.95292 -9.95052 -9.93454 -9.93069 -9.92970 -9.92807 -9.92412 -9.92049 -9.20863 -9.20694 -9.18297 -7.03456 -7.03285 -7.02084 -7.01996 -7.01895 -7.01846 -7.00876 -6.99492 -6.99471 -0.99416 -0.98663 -0.94699 -0.85217 -0.83032 -0.81568 -0.81413 -0.78263 -0.76809 -0.74799 -0.72037 -0.70808 -0.70087 -0.69552 -0.67932 -0.66025 -0.61000 -0.59868 -0.59094 -0.57244 -0.55780 -0.54907 -0.54688 -0.52705 -0.51519 -0.49748 -0.48808 -0.47130 -0.46405 -0.45179 -0.44992 -0.43887 -0.43485 -0.42908 -0.42028 -0.41910 -0.41012 -0.40241 -0.40102 -0.39560 -0.39447 -0.39067 -0.38176 -0.37246 -0.36859 -0.36045 -0.35768 -0.35200 -0.34465 -0.33768 -0.33152 -0.31675 -0.30508 -0.30320 -0.29973 -0.29499 -0.29096 -0.27298 -0.27053 -0.26862 -0.26024 -0.25050 -0.24773 -0.22001 -0.21860 -0.20600 -0.20179</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.09375 -0.08263 -0.05872 -0.05715 -0.05161 -0.04331 -0.01747 -0.01703 -0.00157 0.00264 0.01508 0.04988 0.06615 0.06727 0.08166 0.08467 0.08806 0.09609 0.09997 0.10758 0.11055 0.11928 0.12744 0.12799 0.13215 0.13478 0.13758 0.14100 0.14233 0.14672 0.15686 0.16856 0.17372 0.17699 0.18639 0.18680 0.19548 0.19832 0.20678 0.21193 0.22112 0.23046 0.23452 0.24183 0.24913 0.25688 0.26020 0.26532 0.27257 0.28083 0.28237 0.28708 0.29021 0.29580 0.30130 0.30712 0.31142 0.31697 0.31995 0.32267 0.32425 0.32792 0.33714 0.34345 0.34474 0.35107 0.35261 0.35997 0.36733 0.36846 0.37057 0.37470 0.37749 0.38155 0.38362 0.38645 0.39378 0.39561 0.40112 0.41019 0.41252 0.41446 0.41802 0.42434 0.43084 0.43636 0.44377 0.45047 0.46116 0.47317 0.47869 0.47974 0.49293 0.49663 0.49804 0.50911 0.52809 0.52975 0.54663 0.56118 0.57624 0.58404 0.59063 0.59633 0.60320 0.60621 0.61425 0.61967 0.62281 0.62664 0.64128 0.65288 0.66564 0.67817 0.67987 0.68512 0.69983 0.71269 0.72839 0.73764 0.74524 0.75576 0.76955 0.77959 0.79975 0.81568 0.82023 0.84403 0.85281 0.87054 0.87347 0.89196 0.89511 0.89745 0.91260 0.92469 0.93608 0.93879 0.95842 0.96025 0.97712 0.98848 1.00331 1.01093 1.02079 1.03132 1.03760 1.06404 1.06599 1.09340 1.11891 1.12486 1.14914 1.15826 1.15973 1.16807 1.17878 1.20589 1.21307 1.24081 1.25711 1.27026 1.30864 1.32822 1.35886 1.39997 1.43514 1.45195 1.48895 1.75099 1.78216 5.85031 5.86940 5.87388 5.87991 5.88533 5.89030 5.90469 5.90847 5.91969 8.76338 8.80091 8.85583 22.23915 22.24715 22.40372 22.44055 22.46745 22.48418 22.49217 22.52109 22.53868 22.55154 22.59125 22.60291 22.62481 22.64756 22.65139 22.66992 22.68707 22.74121 22.75341 31.44567 31.51004 41.52626 41.54314 217.66048 217.70211 217.77006</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="314">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.018611 -0.026347 -0.061949 -0.296459 -0.273703 -0.150147 -0.083762 0.264324 0.402725 -0.303631 -0.300129 -0.234142 -0.317063 -0.359794 0.368633 -0.204041 -0.223138 -0.106889 -0.166785 -0.205494 -0.324635 -0.358231 -0.332497 -0.203783 -0.183571 -0.118083 0.232981 0.242198 0.232459 0.218272 0.245671 0.266920 0.287602 0.265457 0.289760 0.257098 0.254576 0.256585 0.255194 0.254707 0.257721</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.08537137e-01 -1.03155152e+00 6.24675438e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3093 -2.6219 1.5878</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8377</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-183.9092 -204.8733 -168.3375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.4910 -5.6562 -3.3525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7975 -19.1667 17.3691 11.4910 -5.6562 -3.3525</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-294.0304 -25.8280 47.6510 60.8010 144.4465 59.4613 -24.6284 53.9609 10.6763 -44.3487</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18630.6283 -8987.1783 -1077.7638 1120.2797 753.0360 1426.9222 -35.3092 637.0001 24.0816 -4227.9537 -2890.1549 -1454.9082 -138.4804 367.3574 340.5595</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">-2371.5434524</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.63E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.886E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3364087,-14.2499438,12.9135351,8.5432524,-4.2052737,-2.4925006</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H15Cl3N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9085371 -1.0315515 0.6246754</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="-1.75228568"
                        y3="-1.31145583"
                        z3="-2.20064899">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009428 -0.000005094 -0.000028485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000005825 0.000000981 0.000016476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007790 -0.000006899 -0.000002032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000718 -0.000052163 0.000066941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021625 0.000007227 -0.000016172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019560 -0.000039585 -0.000006836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002915 0.000015449 -0.000017756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000053163 0.000021811 -0.000032448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000026610 0.000000452 0.000034317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000037934 0.000062132 -0.000045241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019497 -0.000022412 0.000020330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000048217 -0.000018239 -0.000021292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032164 -0.000012251 0.000030224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009497 -0.000003004 -0.000008687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010529 -0.000003509 0.000006293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005752 0.000002129 -0.000002006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001055 0.000010850 0.000008494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005281 0.000017509 0.000019000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000038726 0.000062586 -0.000023489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006359 0.000010872 0.000008543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017509 -0.000004644 -0.000016026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001133 -0.000003652 0.000003755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009476 -0.000022381 -0.000013098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019658 -0.000005771 0.000003450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006192 -0.000002763 0.000002939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004803 -0.000008605 -0.000001181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008653 -0.000000534 0.000001252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011380 0.000001701 0.000010389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002423 -0.000002381 -0.000001849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000639 -0.000002468 -0.000008969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011010 0.000009152 0.000004273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002858 0.000013746 0.000000061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003326 0.000001162 0.000013127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001137 0.000005956 0.000005767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005697 -0.000011942 0.000011123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005961 0.000006368 -0.000003913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008660 -0.000007719 0.000002575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001635 0.000003844 0.000003497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000005532 -0.000005091 -0.000021545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000753 -0.000011801 -0.000003661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000350 -0.000001022 0.000001861</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.284793"
                        y3="-4.16072607"
                        z3="0.94789069"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="8.13141224"
                        y3="-2.35759918"
                        z3="-0.95814851"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.53468336"
                        y3="0.83676308"
                        z3="-0.18966088"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.39902041"
                        y3="-1.220978"
                        z3="0.5299752"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.94063611"
                        y3="3.40772002"
                        z3="0.04988884"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.86934136"
                        y3="5.68555699"
                        z3="0.09167544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.91373893"
                        y3="0.90964023"
                        z3="0.0984871"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.70814846"
                        y3="-0.33998559"
                        z3="0.27166259"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25254394"
                        y3="-0.2035599"
                        z3="0.51035802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.61964628"
                        y3="-0.19381048"
                        z3="-0.17125158"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52871822"
                        y3="2.13054464"
                        z3="0.15708805"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.7153516"
                        y3="-1.41542874"
                        z3="-0.65770145"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.53316192"
                        y3="-0.48605321"
                        z3="1.42329865"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.72781812"
                        y3="-1.42440844"
                        z3="0.12002695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48586979"
                        y3="-2.57856283"
                        z3="-0.46823336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.32909714"
                        y3="-1.6294064"
                        z3="1.63886951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.28619856"
                        y3="-2.66641349"
                        z3="0.68733213"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.60859321"
                        y3="3.77947397"
                        z3="-0.23611143"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.65532776"
                        y3="4.61053847"
                        z3="0.23477707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.35777069"
                        y3="-0.7159311"
                        z3="-0.93239706"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.43796502"
                        y3="-2.41603538"
                        z3="0.84125751"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.58922197"
                        y3="5.17142401"
                        z3="-0.20470411"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.703796"
                        y3="-1.00323067"
                        z3="-1.25951956"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.7774478"
                        y3="-2.7020293"
                        z3="0.51503998"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.39482292"
                        y3="-1.98903475"
                        z3="-0.53438738"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.33978004"
                        y3="0.05172456"
                        z3="1.58291037"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.21766115"
                        y3="-1.19725867"
                        z3="0.40699518"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5122443"
                        y3="-0.44204328"
                        z3="-1.2451797"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.10378758"
                        y3="0.79796161"
                        z3="-0.06949715"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.61613732"
                        y3="2.15252176"
                        z3="0.26623864"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.52913298"
                        y3="0.31527317"
                        z3="2.16935273"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.47183648"
                        y3="-3.38213618"
                        z3="-1.20841036"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.95430431"
                        y3="-1.71702899"
                        z3="2.53111291"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.15109575"
                        y3="3.03542103"
                        z3="-0.44239276"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.71780831"
                        y3="4.62375371"
                        z3="0.46871129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.82720296"
                        y3="0.05073869"
                        z3="-1.50387813"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.92998142"
                        y3="-2.9502389"
                        z3="1.64938834"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.25342886"
                        y3="5.83605405"
                        z3="-0.37905377"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.19976254"
                        y3="-0.46162976"
                        z3="-2.07013336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.33132073"
                        y3="-3.46582484"
                        z3="1.06807233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.5744999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,17,21,22,14,23,19,11,10,16,12,20,26,18,15,9,13,8,3,2,1,7,6,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:41ClClClOONN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s10;s6s8;s1s9;s9;s5;s13;s14;s2s16s17;s6;s6s7;s15;s15;s7s19;s21;s22;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068891</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H15Cl3N2O2)]</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="-1.75229"
                        y3="-1.31146"
                        z3="-2.20065"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.28479"
                        y3="-4.16073"
                        z3="0.94789"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="8.13141"
                        y3="-2.3576"
                        z3="-0.95815"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.53468"
                        y3="0.83676"
                        z3="-0.18966"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.39902"
                        y3="-1.22098"
                        z3="0.52998"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.94064"
                        y3="3.40772"
                        z3="0.04989"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.86934"
                        y3="5.68556"
                        z3="0.09168"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.91374"
                        y3="0.90964"
                        z3="0.09849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.70815"
                        y3="-0.33999"
                        z3="0.27166"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.25254"
                        y3="-0.20356"
                        z3="0.51036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.61965"
                        y3="-0.19381"
                        z3="-0.17125"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52872"
                        y3="2.13055"
                        z3="0.15709"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.71535"
                        y3="-1.41543"
                        z3="-0.6577"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.53316"
                        y3="-0.48605"
                        z3="1.4233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.72782"
                        y3="-1.42441"
                        z3="0.12003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48587"
                        y3="-2.57856"
                        z3="-0.46823"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3291"
                        y3="-1.62941"
                        z3="1.63887"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2862"
                        y3="-2.66641"
                        z3="0.68733"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.60859"
                        y3="3.77947"
                        z3="-0.23611"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.65533"
                        y3="4.61054"
                        z3="0.23478"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.35777"
                        y3="-0.71593"
                        z3="-0.9324"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.43797"
                        y3="-2.41603"
                        z3="0.84126"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.58922"
                        y3="5.17142"
                        z3="-0.2047"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.7038"
                        y3="-1.00323"
                        z3="-1.25952"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.77745"
                        y3="-2.70203"
                        z3="0.51504"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.39482"
                        y3="-1.98904"
                        z3="-0.53439"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.33978"
                        y3="0.05173"
                        z3="1.58291"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.21766"
                        y3="-1.19726"
                        z3="0.4070"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.51224"
                        y3="-0.44204"
                        z3="-1.24518"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.10379"
                        y3="0.79796"
                        z3="-0.0695"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.61614"
                        y3="2.15252"
                        z3="0.26624"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.52913"
                        y3="0.31527"
                        z3="2.16935"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.47184"
                        y3="-3.38214"
                        z3="-1.20841"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.9543"
                        y3="-1.71703"
                        z3="2.53111"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.1511"
                        y3="3.03542"
                        z3="-0.44239"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.71781"
                        y3="4.62375"
                        z3="0.46871"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.8272"
                        y3="0.05074"
                        z3="-1.50388"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.92998"
                        y3="-2.95024"
                        z3="1.64939"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.25343"
                        y3="5.83605"
                        z3="-0.37905"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.19976"
                        y3="-0.46163"
                        z3="-2.07013"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.33132"
                        y3="-3.46583"
                        z3="1.06807"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <formula concise="C 19 H 15 Cl 3 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.5744999999997</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/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,17,21,22,14,23,19,11,10,16,12,20,26,18,15,9,13,8,3,2,1,7,6,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:41ClClClOONN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s10;s6s8;s1s9;s9;s5;s13;s14;s2s16s17;s6;s6s7;s15;s15;s7s19;s21;s22;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;/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-15820.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=000068891-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000068891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000154 0.000045 0.074387 0.026859</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">-9.886348e-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">2462.3385662703</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">314</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-1.752286"
                                 y3="-1.311456"
                                 z3="-2.200649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.284793"
                                 y3="-4.160726"
                                 z3="0.947891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="8.131412"
                                 y3="-2.357599"
                                 z3="-0.958149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.534683"
                                 y3="0.836763"
                                 z3="-0.189661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.39902"
                                 y3="-1.220978"
                                 z3="0.529975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.940636"
                                 y3="3.40772"
                                 z3="0.049889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.869341"
                                 y3="5.685557"
                                 z3="0.091675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.913739"
                                 y3="0.90964"
                                 z3="0.098487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.708148"
                                 y3="-0.339986"
                                 z3="0.271663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.252544"
                                 y3="-0.20356"
                                 z3="0.510358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.619646"
                                 y3="-0.19381"
                                 z3="-0.171252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.528718"
                                 y3="2.130545"
                                 z3="0.157088">
                              <property dictRef="g:atomicType">
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                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 15 Cl 3 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.5744999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,17,21,22,14,23,19,11,10,16,12,20,26,18,15,9,13,8,3,2,1,7,6,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:41ClClClOONN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s10;s6s8;s1s9;s9;s5;s13;s14;s2s16s17;s6;s6s7;s15;s15;s7s19;s21;s22;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
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5.757057 2.177954 3.913688 7.578421 1.092606 3.451661 2.183869 7.773814 8.162862 8.275722 8.227967 9.081865 9.479136 9.433031 9.987292 5.840487 4.239443 5.786757 7.061014 5.729559 5.008333 0.000000 5.727738 2.930439 13.558069 5.784247 7.636884 6.442183 8.382490 4.697030 3.470818 5.786649 7.269098 5.130623 3.907992 2.182246 9.015443 3.448857 1.093005 2.178812 7.533544 7.113125 9.985632 9.568643 8.601710 11.334615 10.963817 11.758995 5.661705 5.217071 7.596198 7.931268 4.679078 2.508433 4.353657 0.000000 5.060599 9.125038 9.645523 2.316951 4.910763 2.180892 3.374999 3.012481 4.480907 3.377725 3.557821 2.891294 5.298391 5.427278 5.744504 6.689171 6.794439 7.312782 1.083187 3.288703 5.657637 7.052899 2.273120 6.914541 8.092642 8.014845 3.611080 4.332785 3.819679 2.993039 3.933664 5.269204 7.409282 7.582389 0.000000 6.798197 8.936003 13.826758 4.990695 8.460510 2.193739 2.164812 4.145645 5.069217 6.250471 7.218510 2.779772 6.224585 5.201486 9.598916 7.266707 6.391006 7.315559 3.297999 1.088009 9.782143 10.780262 3.246765 11.109292 11.992878 12.124376 6.213607 6.792572 7.480185 6.986940 2.481596 4.635816 8.183368 6.781442 4.280342 0.000000 5.785479 10.333251 4.962270 4.622883 2.791689 6.852115 8.169919 6.021935 6.783511 4.110961 2.590175 6.890728 6.758009 7.939237 2.196134 7.840078 8.900842 8.832418 5.931862 8.114055 1.093561 3.457986 6.885788 2.166141 3.931567 3.419541 4.657293 4.644336 2.380923 2.363462 7.934363 8.226681 8.071425 9.824511 4.852715 9.040507 0.000000 7.056667 9.320377 4.980210 6.136506 2.566568 8.800351 10.518345 7.173076 7.264730 4.729184 4.031163 8.352013 7.199913 7.862686 2.169787 7.721225 8.364035 8.277181 8.333235 10.125847 3.441039 1.093844 9.477461 3.924157 2.182083 3.430486 4.680358 4.671125 4.529351 4.509829 9.213857 8.159186 7.946096 9.012700 7.381304 10.828114 4.354253 0.000000 7.643821 11.505142 11.381297 5.064573 7.431796 3.300715 2.179538 5.403167 6.880250 6.104752 6.186194 4.664610 7.840619 7.586553 8.064414 9.208479 8.989141 9.697286 2.234510 3.215516 7.751150 9.332549 1.087286 8.789627 10.208479 9.948511 6.108619 7.092763 6.461369 5.376060 5.381297 7.161088 9.976996 9.624896 2.803218 4.237818 6.892529 9.738098 0.000000 7.998395 12.437315 2.926171 7.111594 4.667207 9.259182 10.371681 8.509536 9.211389 6.488062 4.965375 9.373701 9.076562 10.340914 3.440095 10.042857 11.223961 11.064361 8.228263 10.461937 2.179919 3.924262 9.016731 1.093805 3.446862 2.174748 6.924425 6.918139 4.759597 4.729284 10.423258 10.640876 10.139613 12.130981 7.173930 11.430882 2.492430 5.017960 8.824934 0.000000 8.981678 11.637501 2.928150 8.199766 4.559811 10.803129 12.326881 9.384338 9.597767 6.921340 5.868721 10.519009 9.435291 10.310832 3.441569 9.976207 10.832486 10.654377 10.117196 12.111230 3.931754 2.176764 11.140734 3.446134 1.093620 2.180095 6.966834 6.962225 6.141490 6.111136 11.452540 10.617819 10.064356 11.513649 9.096312 12.914547 5.025113 2.523924 11.205351 4.346358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H15Cl3N2O2</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="1.535692"
                                 y3="-1.058926"
                                 z3="2.315411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.805821"
                                 y3="-4.611601"
                                 z3="-0.36694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-8.245062"
                                 y3="-0.583999"
                                 z3="0.20899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.86122"
                                 y3="1.136907"
                                 z3="0.109764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.29899"
                                 y3="-0.464191"
                                 z3="-0.789317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.685086"
                                 y3="3.43247"
                                 z3="-0.108899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.992281"
                                 y3="5.686276"
                                 z3="-0.255045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.252877"
                                 y3="0.972088"
                                 z3="-0.052286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.84323"
                                 y3="-0.396161"
                                 z3="-0.097231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.024092"
                                 y3="0.19706"
                                 z3="-0.614761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.423657"
                                 y3="0.464014"
                                 z3="-0.063753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.062565"
                                 y3="2.07379"
                                 z3="-0.106136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.595406"
                                 y3="-1.403759"
                                 z3="0.874199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.727324"
                                 y3="-0.737958"
                                 z3="-1.160152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.672954"
                                 y3="-0.429053"
                                 z3="-0.495834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.177844"
                                 y3="-2.683893"
                                 z3="0.807115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.340192"
                                 y3="-2.004154"
                                 z3="-1.2517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.047561"
                                 y3="-2.964603"
                                 z3="-0.264505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.412769"
                                 y3="4.027851"
                                 z3="0.036244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.600467"
                                 y3="4.493176"
                                 z3="-0.278363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.264684"
                                 y3="0.430173"
                                 z3="0.46227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.47273"
                                 y3="-1.334429"
                                 z3="-1.236415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.624768"
                                 y3="5.400917"
                                 z3="-0.056664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.662349"
                                 y3="0.380646"
                                 z3="0.675373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.863674"
                                 y3="-1.383766"
                                 z3="-1.023662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.442048"
                                 y3="-0.522268"
                                 z3="-0.067569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.022592"
                                 y3="0.400928"
                                 z3="-1.700766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.266271"
                                 y3="-0.851338"
                                 z3="-0.425647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.449481"
                                 y3="0.263957"
                                 z3="1.025186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.72817"
                                 y3="1.51283"
                                 z3="-0.252474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.144132"
                                 y3="1.915637"
                                 z3="-0.114947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.917819"
                                 y3="0.009523"
                                 z3="-1.937146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.969724"
                                 y3="-3.431044"
                                 z3="1.576686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.015603"
                                 y3="-2.24156"
                                 z3="-2.077604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.52663"
                                 y3="3.427672"
                                 z3="0.20309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.666619"
                                 y3="4.323198"
                                 z3="-0.413237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.665674"
                                 y3="1.133905"
                                 z3="1.046927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.992902"
                                 y3="-1.988404"
                                 z3="-1.970294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.890918"
                                 y3="6.200413"
                                 z3="0.010142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.129362"
                                 y3="1.040135"
                                 z3="1.412517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.486675"
                                 y3="-2.079886"
                                 z3="-1.59225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 15 Cl 3 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">394.5744999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,17,21,22,14,23,19,11,10,16,12,20,26,18,15,9,13,8,3,2,1,7,6,5,4/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:41ClClClOONN2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s10;s6s8;s1s9;s9;s5;s13;s14;s2s16s17;s6;s6s7;s15;s15;s7s19;s21;s22;s3s24s25;s10;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1657650 0.0688668 0.0519552</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= 19701 NPrTT= 98491 LenC2= 14800 LenP2D= 44156.</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= 314 RedAO= T EigKep= 6.27D-04 NBF= 314</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314</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= 280 280 280 280 280 MxSgAt= 41 MxSgA2= 41.</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">-2371.21302514189</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.26330410916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050278967265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.46696649278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203662383625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.38013944106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.086827051720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.53500533716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154865896102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54249235677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007487019609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54299779157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000505434799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54318539632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187604743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54319333331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007936996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54348383822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000290504912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54348319944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000638783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54348432018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001120738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54348455836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000238184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54348462981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54348463384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54348463414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2371.54348463416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-2371.54348463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.362934999952e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.051165324937e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.314836198514e+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=1238870348.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      319328 IEndB=      319328 NGot=  4160749568 MDV=  2937507001</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2937507001 LenY=  2937407964</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=  49455 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 4160748840 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=1238563497.</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= 49455 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 7.87D+02 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.56D+02 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.21D+00 1.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.48D-03 4.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 3.16D-07 7.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.46D-11 3.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 3.69D-15 7.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 627 with 126 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 272.22 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">315.278 -13.889 334.416 -36.242 16.441 166.981</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">520.160 -18.299 610.079 -96.126 42.813 324.878</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">PT3632.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 18:11:57 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-100.72972 -100.72798 -100.70396 -18.81682 -18.81197 -14.07979 -13.99334 -10.00336 -10.00012 -9.99385 -9.98354 -9.97777 -9.97731 -9.96927 -9.96659 -9.96625 -9.95737 -9.95560 -9.95294 -9.95054 -9.93455 -9.93069 -9.92970 -9.92806 -9.92412 -9.92050 -9.20865 -9.20694 -9.18297 -7.03457 -7.03286 -7.02086 -7.01998 -7.01896 -7.01847 -7.00876 -6.99492 -6.99471 -0.99416 -0.98664 -0.94699 -0.85218 -0.83032 -0.81568 -0.81412 -0.78264 -0.76809 -0.74799 -0.72037 -0.70808 -0.70088 -0.69552 -0.67932 -0.66025 -0.61000 -0.59868 -0.59095 -0.57244 -0.55781 -0.54908 -0.54688 -0.52705 -0.51519 -0.49749 -0.48808 -0.47130 -0.46405 -0.45179 -0.44992 -0.43887 -0.43486 -0.42908 -0.42028 -0.41910 -0.41013 -0.40241 -0.40102 -0.39560 -0.39447 -0.39067 -0.38176 -0.37247 -0.36859 -0.36045 -0.35768 -0.35200 -0.34465 -0.33768 -0.33152 -0.31675 -0.30508 -0.30320 -0.29973 -0.29499 -0.29096 -0.27298 -0.27052 -0.26862 -0.26025 -0.25050 -0.24774 -0.22002 -0.21860 -0.20600 -0.20179</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.09376 -0.08263 -0.05871 -0.05716 -0.05162 -0.04331 -0.01747 -0.01702 -0.00158 0.00265 0.01508 0.04988 0.06614 0.06729 0.08166 0.08468 0.08805 0.09609 0.09996 0.10758 0.11055 0.11928 0.12743 0.12799 0.13214 0.13478 0.13757 0.14099 0.14233 0.14670 0.15685 0.16856 0.17368 0.17698 0.18638 0.18679 0.19546 0.19827 0.20675 0.21191 0.22112 0.23049 0.23448 0.24179 0.24909 0.25684 0.26019 0.26531 0.27256 0.28083 0.28235 0.28707 0.29021 0.29576 0.30129 0.30710 0.31140 0.31694 0.31988 0.32262 0.32423 0.32789 0.33716 0.34349 0.34476 0.35110 0.35263 0.35997 0.36727 0.36845 0.37056 0.37470 0.37753 0.38153 0.38363 0.38646 0.39376 0.39560 0.40118 0.41020 0.41251 0.41446 0.41801 0.42435 0.43083 0.43634 0.44376 0.45048 0.46115 0.47319 0.47873 0.47975 0.49295 0.49664 0.49804 0.50912 0.52809 0.52978 0.54664 0.56120 0.57623 0.58404 0.59063 0.59632 0.60320 0.60618 0.61425 0.61963 0.62282 0.62667 0.64129 0.65288 0.66565 0.67815 0.67986 0.68514 0.69982 0.71269 0.72839 0.73765 0.74523 0.75578 0.76955 0.77958 0.79977 0.81569 0.82024 0.84403 0.85282 0.87054 0.87347 0.89196 0.89512 0.89743 0.91261 0.92470 0.93610 0.93879 0.95843 0.96026 0.97708 0.98844 1.00330 1.01093 1.02076 1.03130 1.03759 1.06404 1.06598 1.09341 1.11892 1.12484 1.14915 1.15824 1.15971 1.16807 1.17876 1.20588 1.21306 1.24081 1.25710 1.27024 1.30864 1.32820 1.35888 1.39997 1.43514 1.45194 1.48897 1.75099 1.78216 5.85029 5.86937 5.87389 5.87990 5.88532 5.89031 5.90472 5.90850 5.91969 8.76336 8.80092 8.85581 22.23914 22.24715 22.40372 22.44055 22.46745 22.48418 22.49218 22.52108 22.53866 22.55155 22.59125 22.60291 22.62480 22.64755 22.65139 22.66992 22.68706 22.74120 22.75341 31.44567 31.51003 41.52627 41.54313 217.66047 217.70212 217.77005</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.018588 -0.026394 -0.061935 -0.296514 -0.273662 -0.150218 -0.083769 0.264534 0.402529 -0.303800 -0.300067 -0.234131 -0.317115 -0.359748 0.368732 -0.204090 -0.223080 -0.106750 -0.166594 -0.205568 -0.324591 -0.358329 -0.332463 -0.203789 -0.183550 -0.118077 0.232978 0.242234 0.232417 0.218277 0.245669 0.266924 0.287635 0.265463 0.289619 0.257135 0.254525 0.256582 0.255173 0.254700 0.257695</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl Cl O O N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.018588 -0.026394 -0.061935 -0.296514 -0.273662 -0.150218 -0.083769 0.264534 0.402529 0.171413 0.150626 0.011538 -0.317115 -0.092823 0.368732 0.083544 0.042383 -0.106750 0.123025 0.051567 -0.070067 -0.101747 -0.077290 0.050910 0.074146 -0.118077</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">7.76670686e-01 -1.19735408e+00 -4.92870279e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        z3="-0.442393"/>
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                        y3="-3.465825"
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a9 a14" order="S"/>
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                  <bond atomRefs2="a10 a27" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
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                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
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                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">394.5744999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
