<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000057688</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-May-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="10.5404"
                        y3="-2.2911"
                        z3="0.1598"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.3613"
                        y3="1.7323"
                        z3="-0.7809"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4465"
                        y3="2.7953"
                        z3="0.2111"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-9.9939"
                        y3="-1.8454"
                        z3="-0.2074"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-8.2320"
                        y3="-3.1548"
                        z3="-0.2237"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.2282"
                        y3="-0.0870"
                        z3="0.1859"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.1303"
                        y3="0.5845"
                        z3="0.1455"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.4408"
                        y3="0.9249"
                        z3="0.1253"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-8.7507"
                        y3="-2.0131"
                        z3="-0.1804"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8959"
                        y3="0.3273"
                        z3="0.1866"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2317"
                        y3="1.1547"
                        z3="0.1889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9056"
                        y3="-0.5115"
                        z3="0.6975"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5541"
                        y3="1.5798"
                        z3="-0.3233"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5734"
                        y3="-0.0979"
                        z3="0.6987"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2220"
                        y3="1.9936"
                        z3="-0.3220"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.6428"
                        y3="-0.1107"
                        z3="-0.1709"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.3488"
                        y3="0.6125"
                        z3="-0.2810"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.1574"
                        y3="1.5852"
                        z3="0.1894"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.7084"
                        y3="0.0838"
                        z3="0.0161"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.8064"
                        y3="0.6205"
                        z3="-0.0568"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.6373"
                        y3="-1.4897"
                        z3="-0.1869"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.5195"
                        y3="-1.0363"
                        z3="-0.0654"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.9046"
                        y3="-0.8756"
                        z3="-0.0986"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.2444"
                        y3="1.3604"
                        z3="0.0653"/>
                  <atom elementType="C"
                        id="a25"
                        x3="9.0205"
                        y3="-0.0586"
                        z3="0.0460"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.8514"
                        y3="-2.1687"
                        z3="-0.0840"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.4597"
                        y3="0.4032"
                        z3="-0.0499"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.6295"
                        y3="1.5212"
                        z3="0.0322"/>
                  <atom elementType="C"
                        id="a29"
                        x3="9.0430"
                        y3="-1.4532"
                        z3="0.0324"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.2450"
                        y3="-0.0853"
                        z3="0.0505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.1583"
                        y3="-1.4878"
                        z3="1.1035"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.2615"
                        y3="2.2847"
                        z3="-0.7367"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.1622"
                        y3="-0.7695"
                        z3="1.1315"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.9745"
                        y3="2.9713"
                        z3="-0.7278"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3739"
                        y3="-0.9942"
                        z3="0.6196"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.8061"
                        y3="1.7062"
                        z3="-0.0386"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.7404"
                        y3="-2.0858"
                        z3="-0.3175"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.0640"
                        y3="-2.0229"
                        z3="-0.1022"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.6214"
                        y3="2.2478"
                        z3="0.1292"/>
                  <atom elementType="H"
                        id="a40"
                        x3="9.9412"
                        y3="0.5120"
                        z3="0.1377"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.8551"
                        y3="-3.2556"
                        z3="-0.1049"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.5340"
                        y3="0.5669"
                        z3="-0.0734"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.0616"
                        y3="2.5170"
                        z3="0.0702"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.9070"
                        y3="-0.4031"
                        z3="0.0768"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.8700"
                        y3="-1.1252"
                        z3="0.0089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <formula concise="C 21 H 15 Cl 1 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">407.7020999999997</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/C21H15ClN4O4/c22-17-8-4-15(5-9-17)20(27)24-18-10-6-16(7-11-18)21(28)25-23-13-14-2-1-3-19(12-14)26(29)30/h1-13,24-25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,27,20,21,14,15,25,26,12,13,22,30,19,16,11,29,10,23,17,18,1,8,6,7,9,2,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:45ClO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;;s10;s10;s11s12;s11s13;;s2s6s16;s3s7s11;;s16;s16;s19;s9s22;s19;s20;s21;s23;s24s27;s1s25s26;s8s19;s12;s13;s14;s15;s6;s20;s21;s22;s24;s25;s26;s27;s28;s7;s30;/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-29851.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=000057688.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000057688</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 16 16 16 16 14 14 14 14 12 12 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="45">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="45">3 0 0 0 0 2 2 2 2 0 0 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="45">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 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="47">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 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">29 17 18 9 9 10 17 35 8 18 44 30 23 12 13 14 15 18 14 31 15 32 33 34 17 20 21 22 24 30 25 36 26 37 23 38 27 28 39 29 40 29 41 28 42 43 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.7206 1.2264 1.2443 1.2548 1.2548 1.3952 1.4011 1.016 1.3541 1.3964 1.0149 1.2934 1.42 1.3947 1.3948 1.3949 1.3948 1.4543 1.3949 1.0871 1.3949 1.0808 1.086 1.0871 1.4865 1.379 1.3791 1.3853 1.3854 1.4735 1.3949 1.0859 1.3949 1.0848 1.3948 1.0873 1.3949 1.3948 1.0861 1.3948 1.0871 1.3948 1.0871 1.395 1.087 1.0862 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">10 10 17 8 8 18 7 4 4 5 6 6 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 17 17 20 2 2 6 3 3 7 22 22 24 16 16 25 16 16 26 19 19 23 9 9 22 19 19 28 20 20 29 21 21 29 23 23 28 24 24 27 1 1 25 8 8 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">17 35 35 18 44 44 30 5 23 23 12 13 13 15 18 18 14 31 31 15 32 32 12 33 33 13 34 34 20 21 21 6 16 16 7 11 11 24 30 30 25 36 36 26 37 37 23 38 38 22 27 27 28 39 39 29 40 40 29 41 41 28 42 42 27 43 43 25 26 26 19 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">127.9993 113.6938 118.2505 119.6435 117.1651 123.108 113.9705 122.0359 118.9815 118.9826 119.9738 120.0296 119.9966 120.0032 119.9798 120.017 120.0062 120.787 119.2058 120.0037 124.407 115.5893 119.9934 122.3472 117.6361 119.9969 121.0643 118.9382 118.862 118.8263 122.3117 126.8596 117.7465 115.3831 122.3843 120.6506 116.959 121.3725 119.3438 119.2837 118.841 122.0946 119.0634 118.8435 123.652 117.4533 119.3188 119.3651 121.3161 120.0513 119.9508 119.9979 119.313 122.2097 118.4773 120.005 119.1996 120.7953 120.0037 119.2246 120.7694 119.9973 122.0473 117.9555 120.0005 119.9945 120.005 120.0137 119.9911 119.9952 121.9528 121.7099 116.3373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">17 17 35 35 10 10 35 35 18 44 8 8 44 44 7 7 4 4 5 5 6 6 13 13 6 6 12 12 15 15 18 18 14 14 18 18 14 14 15 15 10 10 31 31 10 10 32 32 20 20 21 21 17 17 21 21 17 17 20 20 24 24 30 30 22 22 30 30 22 22 24 24 16 16 36 36 16 16 37 37 19 19 38 38 9 9 22 22 19 19 39 39 20 20 40 40 21 21 41 41 23 23 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">10 10 10 10 17 17 17 17 8 8 18 18 18 18 30 30 23 23 23 23 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">12 13 12 13 2 16 2 16 30 30 3 11 3 11 19 45 22 27 22 27 14 31 14 31 15 32 15 32 12 33 12 33 13 34 13 34 3 7 3 7 11 33 11 33 11 34 11 34 2 6 2 6 25 36 25 36 26 37 26 37 23 38 23 38 28 39 28 39 8 45 8 45 29 40 29 40 29 41 29 41 9 27 9 27 28 42 28 42 27 43 27 43 1 26 1 26 1 25 1 25 24 43 24 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-179.9951 0.0023 -2.8017 177.1957 0.0058 -178.7637 -177.0765 4.154 178.3381 1.5558 -0.0009 -179.1029 176.5812 -2.5208 -179.9524 0.0526 179.915 -0.0119 -0.0984 179.9747 179.9913 0.3663 -0.0061 -179.6311 -179.9826 0.0842 0.0148 -179.9184 -0.0012 178.2032 179.955 -1.8406 0.0099 179.7093 -179.9463 -0.2468 153.8807 -27.0008 -26.1631 152.9554 -0.0007 -178.2884 179.6302 1.3425 -0.0167 -179.7225 179.9222 0.2164 28.0942 -153.0182 -151.8854 27.0021 -179.9769 0.3948 0.0021 -179.6263 179.9815 2.6517 0.0026 -177.3272 -0.001 179.9993 -179.9683 0.0321 0.0055 -179.9949 179.9728 -0.0276 179.956 -0.0487 -0.0119 179.9834 -0.0033 -179.9093 179.6365 -0.2695 -0.0059 -179.4575 177.4894 -1.9622 -179.9239 0.003 0.0757 -179.9974 179.9175 -0.0572 -0.0094 -179.9841 -0.0119 179.9976 179.9885 -0.002 -179.9764 0.0 -0.0719 179.9045 179.9811 0.0047 -0.5759 179.4477 0.0139 -179.9956 179.9896 -0.0199</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 23005 NPrTT= 119015 LenC2= 14448 LenP2D= 44809.</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= 338 RedAO= T EigKep= 5.20D-04 NBF= 338</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 234</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="129">0.00323 0.01097 0.01286 0.01426 0.01449 0.01671 0.01722 0.01744 0.01798 0.01835 0.01901 0.01904 0.01907 0.01913 0.01949 0.02037 0.02139 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02163 0.02172 0.02177 0.02202 0.02214 0.02226 0.02252 0.02267 0.02281 0.02346 0.03079 0.03979 0.04689 0.09755 0.13925 0.14992 0.15725 0.15987 0.15997 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16008 0.16009 0.16038 0.16065 0.20471 0.21313 0.21936 0.22006 0.22010 0.22097 0.22566 0.22950 0.23171 0.23311 0.23472 0.23786 0.24151 0.24671 0.24958 0.24997 0.24999 0.25000 0.25000 0.25023 0.25064 0.25425 0.25926 0.29478 0.31423 0.33095 0.34676 0.35123 0.35137 0.35144 0.35154 0.35161 0.35193 0.35235 0.35261 0.35271 0.35291 0.35406 0.35658 0.36150 0.37934 0.40100 0.41298 0.42243 0.42461 0.42515 0.43039 0.43168 0.43608 0.44984 0.45190 0.45570 0.45695 0.46147 0.46436 0.46477 0.46481 0.46490 0.46519 0.46573 0.46966 0.47850 0.47880 0.48766 0.51208 0.55295 0.57598 0.71633 0.78023 0.81505 0.85904 0.91354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10478184D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00091802 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="224">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 R44 R45 R46 R47 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 A70 A71 A72 A73 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 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="224">3.43574 2.39601 2.37822 2.43886 2.44151 2.67997 2.64820 1.93189 2.59588 2.68086 1.94860 2.48811 2.80753 2.68918 2.69012 2.68624 2.68119 2.83526 2.65493 2.07405 2.65560 2.06111 2.07235 2.06888 2.84726 2.68157 2.68430 2.67758 2.69684 2.77608 2.66180 2.06810 2.66705 2.07265 2.66309 2.06851 2.66628 2.66113 2.06832 2.66435 2.06641 2.66254 2.06643 2.67136 2.06530 2.06839 2.09602 2.24259 2.01077 2.02876 2.09961 2.10463 2.07620 2.06132 2.16388 2.06030 2.05901 2.04630 2.15409 2.08278 2.06665 2.16442 2.05162 2.10429 2.09219 2.08663 2.08386 2.08364 2.11566 2.10364 2.11400 2.06436 2.12482 2.06015 2.09820 2.04168 2.16367 2.07731 2.15081 2.12090 2.01136 2.13850 2.14991 1.99447 2.08012 2.08219 2.12087 2.11067 2.06525 2.10723 2.10693 2.11807 2.05707 2.07793 2.12587 2.07938 2.06941 2.07660 2.13718 2.10337 2.06386 2.11595 2.07158 2.10920 2.10240 2.07284 2.10889 2.10138 2.06089 2.08857 2.13373 2.10687 2.09041 2.08591 2.08045 2.07593 2.12676 2.09796 2.14366 2.04156 -3.11574 0.01976 -0.02623 3.10928 0.06922 -3.08834 -3.01984 0.10578 3.08588 0.02467 -0.09895 3.06812 2.96356 -0.15255 3.13588 -0.00465 -3.14101 0.00097 0.00068 -3.14052 -3.12969 0.02543 0.01773 -3.11034 3.13423 -0.01522 -0.01356 3.12016 -0.02002 3.06835 -3.12693 -0.03857 0.02435 -3.11020 3.13352 -0.00103 2.73878 -0.42848 -0.36840 2.74752 -0.00070 -3.09055 3.12741 0.03756 -0.00762 3.12678 -3.14119 -0.00680 0.36022 -2.76570 -2.74613 0.41114 -3.13208 0.00139 -0.02391 3.10956 3.12476 0.03477 0.01909 -3.07091 -0.00092 3.14129 3.14065 -0.00033 0.00063 -3.14009 -3.14094 0.00152 -3.12676 0.01384 0.01481 -3.12778 0.00959 -3.13382 -3.12368 0.01609 -0.00017 -3.12878 3.09158 -0.03703 -3.14066 0.00053 0.00033 3.14152 3.14136 -0.00061 0.00017 3.14139 0.00007 -3.14093 3.14077 -0.00023 3.14075 0.01008 0.00097 -3.12970 3.13776 -0.01473 -0.01676 3.11393 -0.00047 3.14054 3.14151 -0.00067</array>
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                     </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">0.000111 0.000016 0.003315 0.000918</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.465135e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 19 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">29 17 18 9 9 10 17 35 8 18 44 30 23 12 13 14 15 18 14 31 15 32 33 34 17 20 21 22 24 30 25 36 26 37 23 38 27 28 39 29 40 29 41 28 42 43 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8181 1.2679 1.2585 1.2906 1.292 1.4182 1.4014 1.0223 1.3737 1.4187 1.0312 1.3167 1.4857 1.4231 1.4235 1.4215 1.4188 1.5004 1.4049 1.0975 1.4053 1.0907 1.0966 1.0948 1.5067 1.419 1.4205 1.4169 1.4271 1.469 1.4086 1.0944 1.4113 1.0968 1.4092 1.0946 1.4109 1.4082 1.0945 1.4099 1.0935 1.409 1.0935 1.4136 1.0929 1.0945 1.1092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">10 10 17 8 8 18 7 4 4 5 6 6 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 17 17 20 2 2 6 3 3 7 22 22 24 16 16 25 16 16 26 19 19 23 9 9 22 19 19 28 20 20 29 21 21 29 23 23 28 24 24 27 1 1 25 8 8 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">17 35 35 18 44 44 30 5 23 23 12 13 13 15 18 18 14 31 31 15 32 32 12 33 33 13 34 34 20 21 21 6 16 16 7 11 11 24 30 30 25 36 36 26 37 37 23 38 38 22 27 27 28 39 39 29 40 40 29 41 41 28 42 42 27 43 43 25 26 26 19 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">128.4907 115.2088 116.2391 120.2985 120.5866 118.9576 118.1051 123.9811 118.0466 117.9723 117.2445 123.4202 119.3344 118.4104 124.012 117.5492 120.5668 119.8735 119.5552 119.3966 119.3835 121.2183 120.5297 121.1231 118.2793 121.743 118.0376 120.2181 116.9796 123.969 119.0213 123.2321 121.5188 115.2426 122.5273 123.1807 114.2749 119.1823 119.3008 121.5169 120.9326 118.3303 120.7355 120.7184 121.3566 117.8617 119.0569 121.8036 119.1395 118.5684 118.9803 122.4514 120.5144 118.2505 121.2351 118.6925 120.8485 120.4589 118.7648 120.8305 120.4005 118.0802 119.666 122.2538 120.7148 119.7716 119.5136 119.2011 118.9418 121.8542 120.2045 122.8227 116.9728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">17 17 35 35 10 10 35 35 18 44 8 8 44 44 7 7 4 4 5 5 6 6 13 13 6 6 12 12 15 15 18 18 14 14 18 18 14 14 15 15 10 10 31 31 10 10 32 32 20 20 21 21 17 17 21 21 17 17 20 20 24 24 30 30 22 22 30 30 22 22 24 24 16 16 36 36 16 16 37 37 19 19 38 38 9 9 22 22 19 19 39 39 20 20 40 40 21 21 41 41 23 23 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">10 10 10 10 17 17 17 17 8 8 18 18 18 18 30 30 23 23 23 23 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">12 13 12 13 2 16 2 16 30 30 3 11 3 11 19 45 22 27 22 27 14 31 14 31 15 32 15 32 12 33 12 33 13 34 13 34 3 7 3 7 11 33 11 33 11 34 11 34 2 6 2 6 25 36 25 36 26 37 26 37 23 38 23 38 28 39 28 39 8 45 8 45 29 40 29 40 29 41 29 41 9 27 9 27 28 42 28 42 27 43 27 43 1 26 1 26 1 25 1 25 24 43 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-178.519 1.1324 -1.5026 178.1489 3.9663 -176.9491 -173.0242 6.0605 176.8078 1.4132 -5.6695 175.7904 169.7996 -8.7405 179.6729 -0.2667 -179.9666 0.0558 0.0392 -179.9384 -179.318 1.4571 1.0157 -178.2091 179.5784 -0.8723 -0.7771 178.7722 -1.1469 175.8033 -179.1598 -2.2096 1.3953 -178.2011 179.5376 -0.0588 156.9208 -24.5499 -21.108 157.4213 -0.0402 -177.0756 179.1871 2.1518 -0.4363 179.1514 -179.9771 -0.3894 20.6388 -158.4631 -157.3418 23.5563 -179.4548 0.0797 -1.37 178.1645 179.0356 1.992 1.0936 -175.95 -0.0524 179.9827 179.9461 -0.0187 0.0362 -179.9142 -179.9623 0.0873 -179.1502 0.7929 0.8484 -179.2086 0.5496 -179.5549 -178.9737 0.9218 -0.01 -179.2659 177.1344 -2.1215 -179.9466 0.0301 0.0191 179.9959 179.9865 -0.035 0.0098 179.9883 0.0041 -179.9623 179.953 -0.0134 179.9514 0.5774 0.0555 -179.3186 179.7804 -0.844 -0.9604 178.4152 -0.0269 179.9396 179.9952</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="10.5404"
                                 y3="-2.2911"
                                 z3="0.1598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.3613"
                                 y3="1.7323"
                                 z3="-0.7809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.4465"
                                 y3="2.7953"
                                 z3="0.2111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-9.9939"
                                 y3="-1.8454"
                                 z3="-0.2074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.2320"
                                 y3="-3.1548"
                                 z3="-0.2237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.2282"
                                 y3="-0.0870"
                                 z3="0.1859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.1303"
                                 y3="0.5845"
                                 z3="0.1455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.4408"
                                 y3="0.9249"
                                 z3="0.1253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-8.7507"
                                 y3="-2.0131"
                                 z3="-0.1804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8959"
                                 y3="0.3273"
                                 z3="0.1866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2317"
                                 y3="1.1547"
                                 z3="0.1889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9056"
                                 y3="-0.5115"
                                 z3="0.6975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5541"
                                 y3="1.5798"
                                 z3="-0.3233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5734"
                                 y3="-0.0979"
                                 z3="0.6987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.2220"
                                 y3="1.9936"
                                 z3="-0.3220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.6428"
                                 y3="-0.1107"
                                 z3="-0.1709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.3488"
                                 y3="0.6125"
                                 z3="-0.2810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.1574"
                                 y3="1.5852"
                                 z3="0.1894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.7084"
                                 y3="0.0838"
                                 z3="0.0161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.8064"
                                 y3="0.6205"
                                 z3="-0.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.6373"
                                 y3="-1.4897"
                                 z3="-0.1869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.5195"
                                 y3="-1.0363"
                                 z3="-0.0654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.9046"
                                 y3="-0.8756"
                                 z3="-0.0986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.2444"
                                 y3="1.3604"
                                 z3="0.0653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="9.0205"
                                 y3="-0.0586"
                                 z3="0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.8514"
                                 y3="-2.1687"
                                 z3="-0.0840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.4597"
                                 y3="0.4032"
                                 z3="-0.0499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.6295"
                                 y3="1.5212"
                                 z3="0.0322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="9.0430"
                                 y3="-1.4532"
                                 z3="0.0324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.2450"
                                 y3="-0.0853"
                                 z3="0.0505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.1583"
                                 y3="-1.4878"
                                 z3="1.1035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.2615"
                                 y3="2.2847"
                                 z3="-0.7367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.1622"
                                 y3="-0.7695"
                                 z3="1.1315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.9745"
                                 y3="2.9713"
                                 z3="-0.7278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3739"
                                 y3="-0.9942"
                                 z3="0.6196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.8061"
                                 y3="1.7062"
                                 z3="-0.0386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.7404"
                                 y3="-2.0858"
                                 z3="-0.3175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.0640"
                                 y3="-2.0229"
                                 z3="-0.1022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.6214"
                                 y3="2.2478"
                                 z3="0.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.9412"
                                 y3="0.5120"
                                 z3="0.1377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.8551"
                                 y3="-3.2556"
                                 z3="-0.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.5340"
                                 y3="0.5669"
                                 z3="-0.0734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.0616"
                                 y3="2.5170"
                                 z3="0.0702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.9070"
                                 y3="-0.4031"
                                 z3="0.0768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.8700"
                                 y3="-1.1252"
                                 z3="0.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 Cl 1 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7020999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15ClN4O4/c22-17-8-4-15(5-9-17)20(27)24-18-10-6-16(7-11-18)21(28)25-23-13-14-2-1-3-19(12-14)26(29)30/h1-13,24-25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,27,20,21,14,15,25,26,12,13,22,30,19,16,11,29,10,23,17,18,1,8,6,7,9,2,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:45ClO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;;s10;s10;s11s12;s11s13;;s2s6s16;s3s7s11;;s16;s16;s19;s9s22;s19;s20;s21;s23;s24s27;s1s25s26;s8s19;s12;s13;s14;s15;s6;s20;s21;s22;s24;s25;s26;s27;s28;s7;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 6.625386 0.000000 13.021516 6.961334 0.000000 20.542419 15.776914 9.734952 0.000000 18.796171 14.455865 9.035250 2.195242 0.000000 6.686001 2.351270 6.364787 14.335787 12.838838 0.000000 12.992918 7.635426 2.315064 8.238031 7.165851 6.393987 0.000000 14.346351 8.885384 2.735505 7.122385 6.302488 7.735708 1.354138 0.000000 19.296102 14.612911 8.753589 1.254750 1.254752 13.126153 7.119230 6.076211 0.000000 8.080539 2.998046 4.994804 13.077569 11.667199 1.395231 5.032944 6.365112 11.885094 0.000000 10.869392 5.252326 2.347002 10.663984 9.506642 4.184954 2.430238 3.680232 9.531781 2.789724 0.000000 8.832659 4.377461 4.733718 12.008174 10.516966 2.415865 4.218342 5.565487 10.797326 1.394740 2.415955 0.000000 8.888095 2.848337 4.215190 13.007603 11.779911 2.416634 4.811860 6.047228 11.862877 1.394841 2.415906 2.415806 0.000000 10.219669 5.335057 3.562072 10.749075 9.366458 3.690616 2.842832 4.181950 9.559270 2.415998 1.394870 1.394928 2.789683 0.000000 10.267588 4.172849 2.836866 11.855272 10.765398 3.691083 3.666338 4.804571 10.748416 2.416024 1.394800 2.789662 1.394892 2.415964 0.000000 4.478258 2.326154 8.603926 16.726933 15.183182 2.440934 8.806287 10.140966 15.510611 3.789315 6.544685 4.832786 4.427017 6.131393 5.816870 0.000000 5.964722 1.226380 7.154221 15.538505 14.093756 1.401085 7.491303 8.804530 14.342238 2.513306 5.167156 3.751861 2.957669 4.926350 4.351965 1.486464 0.000000 12.323356 6.592160 1.244344 9.487370 8.525738 5.639233 1.396375 2.377818 8.410869 4.244003 1.454280 3.746503 3.746748 2.467363 2.467765 7.990558 6.595306 0.000000 16.422068 11.220117 5.055101 4.705027 4.112735 9.939518 3.615279 2.421029 3.700161 8.609433 6.038334 7.667574 8.403696 6.321390 7.196672 12.354147 11.073819 4.795397 0.000000 3.999886 2.781894 9.508821 17.970922 16.477591 3.655540 9.938824 11.252792 16.765700 4.925263 7.597488 6.055562 5.345833 7.307747 6.731275 1.378999 2.467818 9.018923 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2.388141 3.746823 10.310785 14.729619 1.394913 2.789611 15.571124 16.945424 15.330724 0.000000 2.702802 4.680178 10.544161 17.848655 16.114207 4.187350 10.356984 11.710164 16.603109 5.555198 8.317409 6.221703 6.493836 7.607241 7.831368 2.388227 3.746584 9.763452 13.745979 2.789696 1.394872 14.415458 15.808980 14.531635 2.415826 0.000000 19.191327 13.903989 7.414529 2.726679 3.569512 12.699555 6.335010 5.048982 2.437256 11.358316 8.727096 10.432388 11.079843 9.077907 9.815229 15.111725 13.812020 7.401214 2.770564 16.267553 15.215822 2.415942 1.394933 2.416000 17.486562 16.512656 0.000000 18.565968 13.017933 6.315443 4.120897 4.721596 11.967246 5.579556 4.231956 3.713969 10.594021 7.871299 9.772033 10.189972 8.387686 8.871171 14.366729 13.013843 6.474325 2.399376 15.462412 14.582699 2.789701 2.416079 1.394795 16.724786 15.914997 1.394954 0.000000 1.720614 4.935968 11.318626 19.042450 17.360491 5.007231 11.358153 12.708629 17.803779 6.401625 9.190465 7.229913 7.171571 8.603192 8.554184 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16.970001 5.105110 7.597858 6.346333 5.261229 7.490683 6.596460 2.161457 2.700604 8.967216 13.611645 1.085853 3.406151 14.585775 15.921538 14.055139 2.143932 3.875431 16.317910 15.436871 3.393637 12.183859 6.588146 4.634155 8.425677 6.981850 4.416490 0.000000 4.828039 3.864757 8.703797 15.736522 14.013548 2.556435 8.324229 9.672374 14.491931 3.764087 6.411167 4.267826 4.856868 5.628703 6.087484 2.176428 2.726812 7.830251 11.657336 3.414730 1.084814 12.307321 13.700311 12.476308 3.873077 2.125492 14.419070 13.852327 3.380796 10.190468 3.899780 5.042018 6.218757 6.961064 1.984205 4.327143 0.000000 16.608633 12.045731 6.680907 3.935313 2.448711 10.476645 4.725874 3.952526 2.687856 9.267505 7.058167 8.150974 9.343446 6.957165 8.322643 12.850058 11.714491 6.097388 2.139774 14.120114 12.712769 1.087297 2.168898 3.392244 15.212580 13.916176 3.409996 3.876790 15.118337 2.662024 8.327440 10.291888 6.158268 8.652970 10.513276 14.362796 11.806531 0.000000 16.787088 11.032394 4.211443 5.998862 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7.224628 8.484485 9.300803 4.213975 4.962485 2.426023 13.973579 14.558787 4.313407 0.000000 20.278168 14.957562 8.393710 2.459401 3.945738 13.780166 7.406956 6.106941 2.698408 12.434928 9.786890 11.516149 12.133037 10.158624 10.853055 16.191279 14.884318 8.442359 3.857021 17.340491 16.301946 3.414312 2.176324 3.386790 18.565424 17.599311 1.086955 2.132829 18.686812 5.330501 11.929659 12.927321 9.542976 10.799905 14.012386 17.377522 15.504957 4.329988 4.263204 19.476421 17.804306 0.000000 19.213544 13.472727 6.622451 4.779266 5.681965 12.563176 6.238633 4.887700 4.589059 11.174755 8.405283 10.436014 10.664252 9.044111 9.306610 14.939288 13.549513 6.967814 3.385401 15.981435 15.237369 3.875874 3.400423 2.154057 17.275197 16.589247 2.154312 1.086173 17.559364 4.619393 11.025084 11.354191 8.621366 9.082637 12.933369 15.888774 14.554425 4.962945 2.455713 18.114232 16.932067 2.447749 0.000000 12.590044 7.623894 3.234171 8.219425 6.904186 6.144306 1.014858 2.029404 7.035231 4.859361 2.648272 3.864316 4.898304 2.575323 3.961547 8.558384 7.335264 2.127890 3.832936 9.768098 8.617151 4.657931 6.018740 4.682211 10.932972 9.918144 6.603336 6.037543 11.000326 2.359647 4.330976 5.882129 2.071465 4.509656 6.331961 9.940160 7.840260 4.465024 4.563637 11.883643 10.171940 7.689902 6.812204 0.000000 14.458275 9.695669 4.613519 6.169897 4.816682 8.166396 2.443008 2.097778 4.964417 6.922336 4.696199 5.848791 6.978284 4.612480 5.980374 10.563167 9.385623 3.838886 2.200329 11.806359 10.515443 2.652032 4.043743 3.437901 12.934605 11.768124 4.837852 4.597588 12.917186 1.106231 6.137591 7.939876 3.890313 6.386957 8.267527 12.014591 9.663802 2.373151 3.802500 13.908496 11.917614 5.911926 5.553277 2.092703 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4861689 0.0279132 0.0264970</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-14.21852 -14.07962 -14.06445 -14.06443 -10.02657 -10.01265 -9.98316 -9.97848 -9.97650 -9.96165 -9.94770 -9.94216 -9.93975 -9.93961 -9.93836 -9.93771 -9.93531 -9.93485 -9.93380 -9.93263 -9.93221 -9.93201 -9.92917 -9.92146 -9.91359 -9.20694 -7.03229 -7.01891 -7.01812 -1.14834 -0.99821 -0.99647 -0.97757 -0.94832 -0.90011 -0.85347 -0.84189 -0.81699 -0.80572 -0.79827 -0.76415 -0.73273 -0.72343 -0.71747 -0.70917 -0.69896 -0.66163 -0.64048 -0.61865 -0.59516 -0.59167 -0.58624 -0.57979 -0.56839 -0.55188 -0.54661 -0.52710 -0.51065 -0.50279 -0.49438 -0.49195 -0.48378 -0.46474 -0.45997 -0.45519 -0.45281 -0.43524 -0.42834 -0.42757 -0.42408 -0.42220 -0.41780 -0.41468 -0.40927 -0.40757 -0.40226 -0.38917 -0.38329 -0.37860 -0.37148 -0.36213 -0.35546 -0.35313 -0.34969 -0.34538 -0.34088 -0.34011 -0.33027 -0.31781 -0.29694 -0.28965 -0.28139 -0.27278 -0.26679 -0.26417 -0.26400 -0.26189 -0.25411 -0.24518 -0.23776 -0.22599 -0.22531 -0.21869 -0.21084</array>
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                            size="338">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="338">0.74382 1.22404 0.97442 1.00982 1.08936 0.92321 1.78796 1.79885 1.80208 0.22788 0.22711 0.22753 0.74247 0.87983 0.91326 0.61799 0.84361 0.95388 1.13244 0.85923 0.97063 0.85006 1.32530 1.05841 1.02507 0.43572 0.22334 0.34083 1.13250 0.85918 0.97541 0.85157 1.32667 1.05388 1.00435 0.43621 0.21825 0.35926 1.13267 0.85888 0.98571 0.92141 0.90579 1.37342 1.04073 0.17954 0.43826 0.36111 1.13267 0.85889 0.98511 0.91997 1.29833 0.98035 1.04302 0.39775 0.22344 0.36340 1.15910 0.83111 0.82173 0.74919 0.97995 1.02796 1.13098 0.13120 0.23543 0.40530 1.15915 0.83103 0.83550 0.71956 0.92183 1.00135 1.19077 0.11285 0.17335 0.46679 1.15984 0.83011 0.90183 0.76386 0.85737 1.18092 0.85134 -0.06533 0.17113 0.24665 1.15952 0.83050 0.89783 0.58527 0.98602 1.00521 0.98109 0.09189 0.13165 0.30525 1.17434 0.81402 0.77093 0.25365 0.83855 0.93353 0.83305 -0.11255 -0.14350 0.11959 1.17425 0.81388 0.75641 0.40812 0.91704 0.91095 0.83234 -0.06411 -0.19729 0.11976 1.17428 0.81406 0.74439 0.54423 0.92353 0.90960 0.82419 0.12064 0.19163 0.23637 1.17429 0.81401 0.75142 0.54866 0.95552 0.90167 0.79816 0.06933 0.11061 0.21591 1.17433 0.81400 0.75074 0.54443 0.93258 0.90279 0.80270 0.13480 0.09783 0.21195 1.17437 0.81391 0.75381 0.58373 0.92459 0.92515 0.77294 0.06840 0.17785 0.20519 1.17426 0.81380 0.75742 0.41953 0.92181 0.93191 0.80108 -0.09843 -0.24885 0.22105 1.17443 0.81395 0.79048 0.22319 0.89668 0.86105 0.77147 0.11249 0.08195 0.14195 1.17443 0.81394 0.79212 0.19055 0.91885 0.85835 0.75625 0.11798 0.05249 0.17134 1.17431 0.81390 0.76220 0.37123 0.91392 0.94121 0.78400 -0.14480 -0.33581 0.20584 1.17434 0.81398 0.75570 0.54288 0.91852 0.97119 0.74699 0.02708 0.19377 0.20524 1.17431 0.81399 0.75110 0.53925 0.93908 0.93676 0.77391 0.17002 0.03402 0.24193 1.17430 0.81394 0.75109 0.57999 0.92496 0.96761 0.75576 0.16350 0.18358 0.21666 1.17427 0.81395 0.76997 0.29524 0.91034 0.86152 0.85563 -0.15970 -0.11912 0.21707 1.17436 0.81395 0.75870 0.56646 0.94819 0.95579 0.72453 0.09606 0.14559 0.19857 1.17435 0.81404 0.75392 0.51124 0.95384 0.91028 0.76885 0.14083 -0.05484 0.22531 1.17434 0.81404 0.75246 0.50674 0.90830 0.95357 0.77223 -0.06711 0.18349 0.22049 1.17435 0.81404 0.75771 0.54289 0.97663 0.91354 0.74011 0.17813 0.07105 0.20695 1.17437 0.81408 0.75643 0.52232 0.92994 0.94815 0.74909 -0.05224 0.10489 0.23720 1.17438 0.81397 0.75646 0.59641 0.84166 0.93141 0.82741 -0.03279 0.01248 0.24635 1.17431 0.81406 0.76470 0.51777 0.91953 0.90064 0.80513 0.07113 0.19662 0.23539 0.51961 0.24881 0.50916 0.17114 0.52218 0.25279 0.51346 0.20813 0.49957 0.18562 0.51275 0.20426 0.52146 0.24626 0.51050 0.20420 0.51285 0.18837 0.51502 0.22198 0.51583 0.22533 0.51044 0.19777 0.51765 0.23380 0.50193 0.21114 0.51666 0.28449</matrix>
                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 z3="-0.363844">
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                           <atom elementType="C"
                                 id="a14"
                                 x3="0.613502"
                                 y3="-0.160863"
                                 z3="0.588564">
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                                 z3="-0.381158">
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                                 z3="-0.202516">
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                                 x3="7.954584"
                                 y3="0.621254"
                                 z3="-0.003518">
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                                 z3="0.119644">
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                                 id="a25"
                                 x3="9.204797"
                                 y3="-0.020373"
                                 z3="0.093066">
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                                 id="a26"
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                                 y3="-2.206267"
                                 z3="-0.017015">
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                                 z3="0.08458">
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                                 z3="0.161882">
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                                 x3="9.244318"
                                 y3="-1.429728"
                                 z3="0.090799">
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                                 x3="-4.366776"
                                 y3="-0.204401"
                                 z3="-0.047616">
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                              </property>
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                                 y3="-1.486272"
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                                 y3="2.356301"
                                 z3="-0.716786">
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                                 z3="1.016061">
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                                 y3="2.980036"
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                                 z3="0.588645">
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                           </atom>
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                                 x3="7.886314"
                                 y3="1.713366"
                                 z3="-0.021644">
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                           </atom>
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                                 id="a38"
                                 x3="-6.353497"
                                 y3="-2.08015"
                                 z3="-0.17583">
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 Cl 1 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7020999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15ClN4O4/c22-17-8-4-15(5-9-17)20(27)24-18-10-6-16(7-11-18)21(28)25-23-13-14-2-1-3-19(12-14)26(29)30/h1-13,24-25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,27,20,21,14,15,25,26,12,13,22,30,19,16,11,29,10,23,17,18,1,8,6,7,9,2,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:45ClO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;;s10;s10;s11s12;s11s13;;s2s6s16;s3s7s11;;s16;s16;s19;s9s22;s19;s20;s21;s23;s24s27;s1s25s26;s8s19;s12;s13;s14;s15;s6;s20;s21;s22;s24;s25;s26;s27;s28;s7;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 6.840430 0.000000 13.390696 7.087081 0.000000 21.153639 16.156170 9.835817 0.000000 19.390052 14.838167 9.143979 2.280081 0.000000 6.904993 2.349241 6.511610 14.705277 13.202215 0.000000 13.321965 7.767622 2.348699 8.422222 7.322333 6.515214 0.000000 14.694361 9.055937 2.793379 7.230594 6.368750 7.878694 1.373678 0.000000 19.881708 14.979932 8.852405 1.290588 1.291990 13.478835 7.285200 6.161696 0.000000 8.322496 2.980239 5.110677 13.426298 12.013980 1.418180 5.142325 6.496275 12.219757 0.000000 11.167705 5.344413 2.429331 10.873363 9.701983 4.267232 2.452293 3.735982 9.727154 2.850709 0.000000 9.059148 4.380264 4.863058 12.345899 10.845042 2.425714 4.317587 5.675136 11.117874 1.423053 2.454276 0.000000 9.186709 2.901759 4.279614 13.301941 12.078353 2.502317 4.892208 6.159838 12.147659 1.423549 2.466953 2.456921 0.000000 10.459447 5.374626 3.699616 11.038689 9.637214 3.724153 2.928441 4.276722 9.831133 2.456083 1.421498 1.404927 2.835179 0.000000 10.566399 4.257471 2.883678 12.089261 10.995668 3.765143 3.710203 4.890864 10.972304 2.442378 1.418823 2.810595 1.405285 2.439855 0.000000 4.633093 2.423874 8.797496 17.121915 15.563389 2.456590 8.952268 10.314728 15.885344 3.830856 6.665111 4.847937 4.560595 6.177794 5.950980 0.000000 6.137588 1.267915 7.335406 15.939407 14.486863 1.401365 7.646473 8.990665 14.726451 2.539471 5.289324 3.772624 3.075866 4.984360 4.476332 1.506704 0.000000 12.667715 6.709431 1.258500 9.650986 8.684102 5.766581 1.418651 2.421960 8.565080 4.349160 1.500357 3.855931 3.809399 2.580255 2.496649 8.153227 6.754904 0.000000 16.826235 11.426483 5.065338 4.817263 4.183864 10.129360 3.669070 2.416154 3.788519 8.785566 6.111317 7.831370 8.542973 6.457571 7.294468 12.569058 11.299377 4.837727 0.000000 4.099663 2.850256 9.745051 18.398490 16.895217 3.706741 10.129846 11.474203 17.175741 4.997713 7.764372 6.119746 5.497667 7.406332 6.899747 1.419028 2.494746 9.223515 13.780276 0.000000 4.099701 3.699567 9.428753 17.122904 15.425949 2.941983 9.236935 10.610251 15.859285 4.327339 7.135267 5.016747 5.339006 6.405657 6.654760 1.420468 2.584485 8.630722 12.742432 2.446861 0.000000 17.605177 12.514600 6.425522 3.647152 2.767279 11.071434 4.797569 3.689603 2.489108 9.781833 7.243034 8.727033 9.668588 7.406979 8.485683 13.494633 12.295526 6.080287 1.416912 14.759065 13.546868 0.000000 19.005584 13.818889 7.463412 2.382423 2.382672 12.434784 6.066756 4.851022 1.485679 11.125641 8.518098 10.094806 10.949712 8.755866 9.719768 14.865586 13.642648 7.272385 2.435817 16.114101 14.943323 1.409248 0.000000 17.570949 11.824314 4.995828 5.022849 5.018078 10.746386 4.252214 2.878578 4.282904 9.354927 6.549929 8.536649 8.924618 7.133760 7.586166 13.179767 11.833175 5.123064 1.427108 14.313490 13.487970 2.452789 2.797231 0.000000 2.791881 4.249088 11.112338 19.573519 17.995210 4.892076 11.392442 12.749383 18.334617 6.253770 9.068927 7.267413 6.861412 8.606719 8.264969 2.460196 3.807493 10.545317 15.018910 1.408562 2.832544 15.948402 17.319361 15.605547 0.000000 2.787464 4.864546 10.836769 18.373832 16.616078 4.339515 10.603400 11.975006 17.101422 5.730834 8.535336 6.362650 6.736087 7.759113 8.062377 2.461250 3.868496 10.029976 14.068694 2.830058 1.411340 14.828386 16.230710 14.849531 2.463696 0.000000 19.678343 14.166473 7.442055 2.777741 3.652993 12.956865 6.457307 5.122375 2.495840 11.596378 8.857499 10.665832 11.268352 9.281957 9.960693 15.399029 14.103088 7.487686 2.854897 16.586728 15.595475 2.471952 1.410933 2.452534 17.843718 16.922561 0.000000 18.976376 13.208198 6.298547 4.190191 4.804438 12.153516 5.659194 4.285818 3.782204 10.761099 7.950441 9.937288 10.311420 8.534275 8.960376 14.586846 13.235979 6.510851 2.461816 15.714810 14.893441 2.833108 2.422133 1.408212 17.010547 16.252331 1.413621 0.000000 1.818113 5.060566 11.584906 19.541005 17.844242 5.121223 11.583730 12.955609 18.278927 6.537104 9.386371 7.347561 7.370416 8.737778 8.753218 2.814988 4.319724 10.884939 15.130375 2.424631 2.427107 15.959200 17.352437 15.832250 1.409911 1.408956 17.979213 17.239578 0.000000 15.359606 10.048199 4.103498 6.118583 5.085752 8.684775 2.307520 1.316653 4.979198 7.356949 4.756361 6.382137 7.187521 5.020935 6.000111 11.120965 9.872698 3.610006 1.469036 12.349072 11.275553 2.490592 3.777440 2.527166 13.573550 12.600475 4.323857 3.814088 13.666838 0.000000 8.653697 4.890465 5.821163 12.616067 10.984650 2.637280 4.982906 6.302008 11.365229 2.187590 3.445120 1.097538 3.452598 2.167854 3.907951 4.814825 4.035407 4.744323 8.293374 6.148589 4.696671 9.059826 10.444751 9.116322 7.148105 5.939455 11.121879 10.497474 7.035877 6.846082 0.000000 8.880983 2.187304 4.944540 14.234490 13.066380 2.749760 5.847462 7.062561 13.100221 2.177090 3.458201 3.442872 1.090690 3.925780 2.180197 4.278730 2.786201 4.676740 9.456766 4.991891 5.278834 10.619034 11.873420 9.753946 6.390170 6.619824 12.130301 11.120342 7.069799 8.137790 4.350908 0.000000 11.084357 6.400536 4.047540 10.274431 8.793076 4.578377 2.677637 3.910527 9.050519 3.436631 2.198813 2.153212 3.930404 1.096643 3.445160 6.994729 5.909184 2.844274 5.860428 8.266843 7.066113 6.688652 8.051534 6.672111 9.402155 8.361521 8.675001 8.043745 9.421202 4.432626 2.466145 5.020672 0.000000 11.305553 4.707815 2.547797 12.146847 11.229781 4.667707 4.000269 4.977274 11.091863 3.439316 2.161470 3.905102 2.173033 3.423895 1.094805 6.674003 5.170898 2.652452 7.351463 7.489240 7.498840 8.623331 9.772180 7.452889 8.883639 8.893812 9.870804 8.775263 9.487778 6.181923 5.002303 2.521641 4.343138 0.000000 6.533126 3.223284 7.109891 14.786413 13.178415 1.022311 6.823994 8.189945 13.538817 2.071561 4.760431 2.528219 3.379549 3.930462 4.513875 2.538148 2.067784 6.246624 10.339854 3.888478 2.535299 11.188441 12.571763 11.058670 4.866476 3.866557 13.182210 12.461364 4.832876 8.881881 2.288887 3.752280 4.594128 5.495000 0.000000 4.972755 2.504713 9.494942 18.502130 17.105785 3.988845 10.132192 11.441298 17.306611 5.100420 7.705918 6.350881 5.329800 7.535176 6.697781 2.164550 2.649238 9.108206 13.801125 1.094393 3.430220 14.855019 16.179664 14.230169 2.181149 3.924108 16.562874 15.617877 3.425764 12.402287 6.547336 4.655045 8.468275 7.151373 4.398740 0.000000 4.941656 4.060410 8.968501 16.231606 14.478732 2.696713 8.540682 9.907048 14.958631 3.929930 6.599074 4.373352 5.094435 5.742737 6.300949 2.200480 2.850546 8.070017 11.953343 3.451942 1.096799 12.690592 14.094775 12.773337 3.927998 2.154458 14.807239 14.171389 3.409980 10.484597 3.932032 5.238996 6.310252 7.224358 2.066273 4.349197 0.000000 17.209732 12.451315 6.834775 3.957622 2.408377 10.864635 4.922072 4.046242 2.675539 9.643330 7.293780 8.509701 9.675017 7.266845 8.590619 13.251909 12.131942 6.298342 2.200127 14.561884 13.192618 1.094609 2.164816 3.459780 15.696353 14.428547 3.448866 3.927167 15.613646 2.735312 8.728956 10.663841 6.468126 8.850692 10.895370 14.737257 12.284970 0.000000 17.080452 11.119704 4.129987 6.098333 6.084099 10.198335 3.852170 2.542000 5.377191 8.787566 5.942554 8.088478 8.236893 6.691243 6.863437 12.607573 11.216035 4.461200 2.171001 13.680714 13.016715 3.434241 3.891561 1.094509 15.003816 14.399587 3.450459 2.186205 15.314656 2.728372 8.764178 9.007810 6.367512 6.629992 10.588163 13.529931 12.368473 4.356306 0.000000 2.923166 4.910489 11.887731 20.551109 19.011421 5.846870 12.304565 13.649488 19.321524 7.166572 9.938373 8.238237 7.658742 9.551743 9.056202 3.454160 4.676159 11.394453 15.951518 2.181599 3.925991 16.916633 18.277092 16.487431 1.093496 3.450928 18.760391 17.887844 2.178681 14.517161 8.164893 7.088623 10.375690 9.598336 5.889220 2.528637 5.021211 16.695781 15.847260 0.000000 2.915122 5.831183 11.431315 18.494947 16.650552 5.020065 10.991204 12.351471 17.211982 6.349799 9.067616 6.792864 7.460313 8.172912 8.728609 3.455689 4.763956 10.542874 14.342873 3.923363 2.183925 15.012814 16.420889 15.206990 3.450581 1.093506 17.189861 16.598874 2.177207 12.877845 6.228831 7.450907 8.665349 9.615042 4.393285 5.017338 2.484779 14.539203 14.826731 4.347948 0.000000 20.770531 15.234127 8.444258 2.435309 3.976961 14.045526 7.542258 6.199586 2.694511 12.681916 9.931584 11.755235 12.334886 10.370038 11.015487 16.488012 15.186391 8.545803 3.947404 17.670130 16.688248 3.450816 2.170622 3.454756 18.931282 18.014645 1.092907 2.200401 19.071514 5.416196 12.207058 13.183156 9.758543 10.891208 14.272799 17.635022 15.898648 4.330633 4.372774 19.844015 18.277851 0.000000 19.586318 13.620732 6.579111 4.851442 5.776243 12.712637 6.305455 4.946528 4.664944 11.303891 8.461046 10.568566 10.746638 9.165468 9.364929 15.126029 13.734907 6.980287 3.451533 16.197688 15.517283 3.927647 3.417152 2.170666 17.522327 16.893891 2.172746 1.094547 17.826346 4.695233 11.192815 11.491952 8.755221 9.068586 13.081012 16.032880 14.845267 5.021699 2.519300 18.362250 17.293449 2.536237 0.000000 12.830994 7.670950 3.249048 8.541792 7.189557 6.180908 1.031157 2.095662 7.334958 4.890288 2.582655 3.890307 4.900960 2.576546 3.924400 8.606725 7.397702 2.119521 4.000228 9.860890 8.743454 4.899011 6.259920 4.853750 11.062038 10.074074 6.854223 6.232554 11.135629 2.533589 4.397391 5.920184 2.110102 4.434416 6.366067 9.972189 7.964312 4.791034 4.635462 12.021683 10.377741 7.947055 6.987956 0.000000 14.931487 10.001293 4.747075 6.269760 4.853485 8.449284 2.580194 2.132372 5.033161 7.202207 4.864211 6.110101 7.228013 4.840804 6.179338 10.854673 9.698909 3.995495 2.205995 12.143758 10.873900 2.677022 4.081943 3.500077 13.306664 12.153105 4.919919 4.666822 13.289437 1.109168 6.427665 8.228392 4.118368 6.526600 8.537788 12.293588 10.014154 2.453294 3.823981 14.290338 12.345743 5.987305 5.630250 2.337846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4918320 0.0265650 0.0252675</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= 283 283 283 283 283 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 23005 NPrTT= 119015 LenC2= 14250 LenP2D= 44047.</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= 338 RedAO= T EigKep= 5.62D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 281 281 281 281 281 MxSgAt= 45 MxSgA2= 45.</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">-1786.65706528401</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1785.24900871009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.408056573917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1783.39205726823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.856951441863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1786.86894811559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.476890847363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.22868912686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359741011270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.24620949367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017520366812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.28441645404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038206960364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.31519719209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030780738059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.31954661434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004349422245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.31986846633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321851992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.31997725334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108787013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.31998779975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010546406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32017694153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189141782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018690297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009961440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018080467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006098304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018735442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006549746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018804396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000689543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018809349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018809511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018809537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018809531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32018809532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1787.32018810</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.782064275687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.155112787999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.102949202810e+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">IVT=      365428 IEndB=      365428 NGot=   402653184 MDV=   402418979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418979 LenY=   402304294</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.99712900e+00 -1.16166619e+00 5.27307684e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">17 8 8 8 8 7 7 7 7 6 6 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">0.038329780 -0.021622249 0.003250311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013653381 0.056593634 -0.019870712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012562833 0.025969905 -0.001396925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049313408 0.013248980 -0.000719737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028010323 -0.044293554 -0.001427409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004666244 -0.004161518 0.002722896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006335358 0.005562633 0.000901404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002926844 0.013679696 0.002035936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002725587 -0.001851581 -0.000264874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013936487 0.007113711 -0.006150622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008403952 -0.011434739 -0.000032534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006558880 -0.011908697 0.006893564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013412405 0.024622185 -0.009153872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010399089 -0.013567543 0.003353919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007271387 0.004547564 -0.002066264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039870137 0.005543607 0.005288026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009635994 -0.038602771 0.013166064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736964 0.006317093 -0.000480330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040264991 -0.002548469 0.000883103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021638049 0.009612878 0.001739573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012627242 -0.024858430 0.000727321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000372475 -0.018220578 -0.000882722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015881847 0.020965721 0.001611533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013919777 0.028199838 0.001068859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009999808 0.011381466 0.000626110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002346433 -0.017023728 -0.001101216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019022221 0.010364332 -0.000012734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949847 0.005465820 0.000269349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024094650 0.012592375 -0.001639140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027259477 -0.018372540 -0.001677834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003119966 -0.005934415 0.002635570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011379059 -0.002820480 -0.000511863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005326630 -0.002403767 0.003108641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005000501 0.003393592 0.000078188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006660726 -0.002844192 0.002060985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004638636 0.004596225 -0.001352204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006229114 -0.001636626 -0.001625966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002080308 -0.006095051 -0.000402895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008237853 0.000452568 0.000254614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005575037 0.000760248 0.000721436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002791287 -0.005316851 -0.000171853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005175733 -0.005919780 -0.000457742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002872374 0.004612122 0.000149294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010925964 -0.010503021 -0.001900721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121432 -0.003655612 -0.000246527</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056593634</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013994066</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35745744774</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749628723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038839489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749593704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000350194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749640432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000467286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749643767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749653250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749653600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749653612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749653610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1787.35749654</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.779888162211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.055365205569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.054453184846e+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">IVT=      365428 IEndB=      365428 NGot=   402653184 MDV=   402418979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418979 LenY=   402304294</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">Fock matrices will be formed incrementally for  20 cycles.</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="338">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                     <array dataType="xsd:string" dictRef="x:label" size="338">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="338">-100.723681 -18.804918 -18.804737 -18.763493 -18.753356 -14.215441 -14.084493 -14.071866 -14.066464 -10.034717 -10.022944 -9.994645 -9.985663 -9.982507 -9.966824 -9.954023 -9.953787 -9.953171 -9.948742 -9.945515 -9.945116 -9.944126 -9.943390 -9.941855 -9.940665 -9.939999 -9.939157 -9.937195 -9.928587 -9.923880 -9.202677 -7.028476 -7.014792 -7.014225 -1.113986 -0.984374 -0.978155 -0.958611 -0.939549 -0.892609 -0.835722 -0.828686 -0.809217 -0.795823 -0.787265 -0.746763 -0.727656 -0.718960 -0.716854 -0.706388 -0.697192 -0.650038 -0.639620 -0.617942 -0.592950 -0.590042 -0.580099 -0.574953 -0.561392 -0.550922 -0.543980 -0.524203 -0.510587 -0.500717 -0.489358 -0.482344 -0.472846 -0.460016 -0.457424 -0.451789 -0.447860 -0.431942 -0.428708 -0.426941 -0.420509 -0.418977 -0.414991 -0.410475 -0.409271 -0.407381 -0.401984 -0.387731 -0.377904 -0.376346 -0.369886 -0.360201 -0.354992 -0.354283 -0.351831 -0.343714 -0.341553 -0.336057 -0.327878 -0.311209 -0.293683 -0.288255 -0.279949 -0.272638 -0.266209 -0.263781 -0.261350 -0.258098 -0.254433 -0.248000 -0.242799 -0.231241 -0.227751 -0.219305 -0.217989 -0.142976 -0.114921 -0.102743 -0.077710 -0.074242 -0.065485 -0.059411 -0.033737 -0.026505 -0.016616 0.006023 0.025745 0.027014 0.049325 0.066739 0.071547 0.078334 0.078878 0.081185 0.086930 0.103291 0.108319 0.120352 0.123986 0.124814 0.128052 0.128546 0.131172 0.137975 0.142964 0.150721 0.151441 0.155683 0.157990 0.170758 0.173451 0.181049 0.182035 0.192540 0.194941 0.203490 0.213769 0.219897 0.221533 0.232188 0.233112 0.236363 0.245897 0.247897 0.252464 0.259897 0.261513 0.272008 0.273586 0.276103 0.279396 0.281287 0.289171 0.291271 0.299207 0.303785 0.306257 0.306755 0.310754 0.314208 0.318743 0.322589 0.327345 0.332709 0.332880 0.340644 0.342834 0.350158 0.351853 0.353262 0.356110 0.359274 0.365636 0.366102 0.368742 0.371948 0.376295 0.379230 0.380280 0.385458 0.387447 0.390510 0.392882 0.398215 0.402342 0.407843 0.414074 0.416181 0.417351 0.426779 0.433819 0.443346 0.451275 0.457963 0.462252 0.471153 0.477275 0.480869 0.491823 0.492874 0.500335 0.504844 0.517454 0.521536 0.532754 0.537334 0.545838 0.563598 0.567983 0.575173 0.582432 0.586060 0.592714 0.597571 0.599751 0.606926 0.609400 0.614212 0.628201 0.637246 0.642904 0.651295 0.654512 0.668195 0.668993 0.672934 0.680834 0.697269 0.706071 0.720392 0.728665 0.738166 0.742551 0.747368 0.757808 0.786456 0.792159 0.807063 0.811085 0.818021 0.828001 0.846499 0.853644 0.873795 0.883438 0.894655 0.899324 0.906078 0.915980 0.917552 0.925866 0.935918 0.938691 0.946029 0.958986 0.963095 0.972775 0.982143 1.013215 1.018109 1.029500 1.046482 1.064318 1.065427 1.084608 1.085127 1.111605 1.123428 1.156288 1.159976 1.163438 1.172911 1.182223 1.213285 1.260240 1.271347 1.284511 1.313796 1.334477 1.349247 1.373747 1.399093 1.423003 1.437709 1.459115 1.515166 1.549594 1.677367 1.700919 1.737122 5.854687 5.886383 5.889124 8.787946 22.230384 22.245627 22.287602 22.454272 22.482158 22.499411 22.527164 22.534338 22.544699 22.548745 22.561185 22.582950 22.623847 22.628339 22.633475 22.661904 22.677362 22.700136 22.741733 22.744854 22.759449 31.337649 31.406171 31.479031 31.521241 41.443542 41.538411 41.541114 41.548040 217.689800</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="338">137.016875 29.116764 29.116908 29.117142 29.117232 22.046857 22.044923 22.044368 22.046407 15.956874 15.956607 15.956606 15.956968 15.954460 15.953697 15.954622 15.953582 15.954938 15.954712 15.953256 15.954587 15.954527 15.954719 15.954415 15.953753 15.954398 15.955364 15.954468 15.954044 15.953933 21.398110 20.479024 20.497487 20.497783 2.497965 2.206438 2.437710 2.819824 2.452651 2.112503 1.848087 1.626131 1.725040 1.882606 2.171783 1.848489 1.744857 1.691203 1.711206 1.627686 1.940250 1.965152 1.762873 1.737362 1.529832 1.486045 1.741365 1.498796 1.610581 1.788009 1.626441 1.270066 1.984069 1.387600 1.305724 1.658659 1.708279 1.668234 1.681669 2.209625 1.468731 1.488901 1.522994 1.460628 1.659652 1.324285 1.234496 1.377081 1.329764 1.366296 1.292358 2.052643 1.765726 1.417748 1.213941 1.795542 1.460316 1.642511 1.545609 1.489206 1.441398 1.470045 1.458144 1.703397 1.641619 2.387025 1.577030 2.304174 1.157768 1.336061 2.371840 1.699211 1.341464 1.841927 2.587731 2.337807 1.919779 2.022005 1.882007 2.414117 1.764471 1.771230 1.484101 1.668140 1.396676 1.612588 2.648203 1.930688 1.878108 2.032191 1.451303 1.404649 2.600172 1.583710 1.813101 1.633942 1.749385 1.356683 1.806720 1.800283 1.928217 1.709338 1.545836 1.398821 1.719399 1.338402 1.609086 1.584154 1.678704 1.567471 1.734133 1.765874 1.597933 1.864297 1.437658 1.621202 1.704042 1.158967 1.476921 1.500678 1.972210 1.784398 2.023588 1.444806 1.333866 1.350364 1.491875 1.818716 1.614593 1.851574 1.364603 1.805837 1.511207 1.520819 1.385060 1.331935 1.554120 1.415882 1.768773 1.288628 1.379769 1.555460 2.032338 1.709386 1.719324 1.926113 1.695745 1.865718 1.822338 1.576629 1.798129 2.056981 1.628107 1.714460 1.582397 1.638974 1.611641 2.005701 1.865493 1.733069 1.868232 1.942243 1.923357 2.042673 1.682523 2.302609 1.924118 1.826442 1.635092 2.464395 2.137637 1.826738 2.123678 2.136761 2.317009 1.793677 2.510442 2.165299 1.485018 1.608627 2.284221 1.730673 2.210895 2.844497 2.561267 2.313214 2.235255 2.366153 2.204950 2.652078 2.298662 2.180353 2.268988 2.254911 2.319444 3.315402 2.515884 3.089929 2.880955 2.415381 2.445739 2.519488 2.252440 2.419659 2.393429 2.332056 2.379549 2.950746 2.749812 2.586474 2.495083 2.532653 2.327130 2.683531 2.305979 2.238363 2.426433 2.670790 2.608848 2.630783 2.745753 2.675603 2.348367 2.651683 2.718592 2.553711 2.659624 2.746816 2.628995 2.747933 2.530026 2.867956 2.899812 2.779139 2.919199 2.786625 2.917170 2.929693 2.916260 2.969291 2.890328 2.924614 2.877737 3.064430 3.014584 2.763588 3.231303 3.103006 2.883418 2.820413 2.886781 2.777794 3.002890 2.671516 2.696975 2.727824 2.633434 2.695570 2.690276 2.997598 2.751499 2.755397 3.523056 2.816529 3.931621 3.732053 2.988238 2.990622 3.221075 4.164508 4.596794 5.143544 5.052171 5.357892 16.518434 16.514294 16.580600 34.861131 57.410654 57.412059 57.410797 57.408692 57.409286 57.412363 57.406644 57.407410 57.401413 57.407041 57.402714 57.403472 57.391697 57.390171 57.390696 57.396499 57.396917 57.398248 57.382199 57.381948 57.383180 80.066745 80.095324 80.071906 80.045449 105.851830 105.844386 105.844704 105.838683 561.921604</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.779888162211D+03</scalar>
               </module>
            </module>
         </module>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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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">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</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">29  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="338">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="338">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="338">0.74384 1.22401 0.97469 1.01025 1.09012 0.92819 1.78641 1.79881 1.80220 0.22848 0.22749 0.22783 0.71651 0.87462 0.91111 0.64328 0.87614 0.97136 1.13252 0.85918 0.97305 0.86774 1.32034 1.02844 1.02771 0.44946 0.22847 0.36524 1.13254 0.85914 0.97859 0.85570 1.31102 1.05115 1.00689 0.43153 0.22628 0.36286 1.13276 0.85882 0.99168 0.93101 0.89232 1.35357 1.03921 0.19250 0.44161 0.36996 1.13276 0.85883 0.99114 0.93010 1.29057 0.95693 1.03861 0.40945 0.22974 0.37105 1.15913 0.83110 0.82227 0.75911 0.97111 1.01916 1.13074 0.13185 0.22954 0.42060 1.15922 0.83104 0.83362 0.73965 0.90890 0.99473 1.17975 0.12181 0.18628 0.46728 1.15988 0.83012 0.90118 0.77153 0.84379 1.17306 0.85215 -0.05601 0.19573 0.25731 1.15967 0.83046 0.89517 0.64880 0.96678 0.98061 0.95892 0.09718 0.13022 0.31121 1.17441 0.81409 0.76870 0.30575 0.81949 0.92574 0.81904 -0.11038 -0.16017 0.13083 1.17433 0.81395 0.75103 0.46847 0.89745 0.89808 0.82075 -0.06399 -0.19574 0.14788 1.17433 0.81408 0.74523 0.56123 0.91515 0.90037 0.81535 0.12778 0.18071 0.24006 1.17435 0.81404 0.75168 0.56561 0.94944 0.89223 0.78525 0.07620 0.11276 0.21812 1.17438 0.81403 0.75028 0.55711 0.92601 0.89358 0.79392 0.12771 0.09049 0.21078 1.17440 0.81395 0.75414 0.59406 0.91867 0.92464 0.76060 0.04383 0.16851 0.21086 1.17435 0.81390 0.75216 0.47593 0.90462 0.91074 0.79303 -0.08423 -0.23814 0.23361 1.17451 0.81399 0.78908 0.25402 0.88094 0.85437 0.75715 0.11024 0.06898 0.15657 1.17452 0.81400 0.79048 0.23236 0.89920 0.84617 0.74586 0.11121 0.04465 0.17364 1.17438 0.81397 0.76060 0.41178 0.90574 0.92292 0.77472 -0.13945 -0.32025 0.21073 1.17441 0.81401 0.75685 0.56333 0.90523 0.96604 0.73221 0.01647 0.18829 0.21122 1.17438 0.81403 0.75132 0.55913 0.92846 0.91841 0.76450 0.15722 0.02523 0.24601 1.17435 0.81397 0.75057 0.59907 0.91133 0.95993 0.75087 0.14888 0.17529 0.22530 1.17440 0.81397 0.76900 0.35529 0.88537 0.84430 0.84393 -0.15571 -0.13550 0.22231 1.17441 0.81400 0.75804 0.58580 0.94122 0.93573 0.72125 0.09681 0.13824 0.20586 1.17438 0.81408 0.75410 0.53082 0.94899 0.90204 0.76610 0.13292 -0.04195 0.22694 1.17438 0.81408 0.75341 0.52145 0.89562 0.95040 0.77113 -0.05607 0.17085 0.22409 1.17439 0.81406 0.75747 0.56232 0.97078 0.90086 0.73776 0.16214 0.06706 0.21215 1.17441 0.81412 0.75603 0.53356 0.91797 0.94181 0.74874 -0.05625 0.11156 0.24044 1.17453 0.81398 0.75519 0.63399 0.79861 0.91579 0.81165 -0.03182 -0.01822 0.24584 1.17434 0.81412 0.76354 0.52213 0.90707 0.90251 0.79976 0.05857 0.20146 0.23853 0.51509 0.26032 0.50410 0.18013 0.51673 0.26044 0.50911 0.21576 0.49703 0.18905 0.50819 0.20965 0.51617 0.26293 0.50615 0.21254 0.50859 0.19661 0.51026 0.22526 0.51074 0.22802 0.50631 0.20477 0.51338 0.24273 0.49370 0.21572 0.51265 0.27299</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl O O O O N N N N C C 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="45">-0.035334 -0.252145 -0.215715 -0.203447 -0.209178 -0.474626 -0.422267 0.071260 0.020966 0.512510 0.287792 -0.474283 -0.339694 -0.338281 -0.363667 0.264024 0.140156 0.167901 0.484866 -0.328037 -0.338693 -0.509555 0.382632 -0.371350 -0.208414 -0.219325 -0.358990 -0.182385 -0.099546 -0.382035 0.224591 0.315767 0.222828 0.275133 0.313917 0.282163 0.220899 0.281310 0.294796 0.264482 0.261236 0.288918 0.243889 0.290573 0.214354</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.06174093e+00 -1.27437088e+00 4.79159006e-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">5.2404 -3.2391 1.2179</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2799</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-229.0390 -190.0470 -183.7532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-34.8340 2.8816 -1.3825</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-28.0926 10.8994 17.1932 -34.8340 2.8816 -1.3825</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">293.3927 43.4809 -8.4099 19.6866 389.3019 49.8839 -96.4477 12.3403 1.0365 9.6813</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-54862.5296 -2719.2806 -265.1744 -2116.8908 -186.0705 108.5798 27.6113 -66.7529 44.9928 -8912.4179 -8120.5768 -480.9749 66.9307 -52.1347 235.5118</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">-1787.3574965</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.816E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.346E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-20.8861548,8.1034133,12.7827415,-25.8982587,2.1424334,-1.027879</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H15Cl1N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0617409 -1.2743709 0.479159</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="10.85075852"
                        y3="-2.27224211"
                        z3="0.21348451">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019024 0.000009425 -0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003931 -0.000018979 0.000000475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000030775 -0.000052867 0.000067993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024915 -0.000016314 0.000008526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008282 -0.000025802 0.000006808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015974 0.000004454 0.000000550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000025397 -0.000029843 0.000017244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012459 0.000034939 0.000014439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000049337 0.000069345 -0.000026362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011923 -0.000021229 -0.000001941</array>
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                  <atom elementType="C"
                        id="a26"
                        x3="8.07362"
                        y3="-2.20627"
                        z3="-0.01702"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.63144"
                        y3="0.49625"
                        z3="0.08458"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.72994"
                        y3="1.58237"
                        z3="0.16188"/>
                  <atom elementType="C"
                        id="a29"
                        x3="9.24432"
                        y3="-1.42973"
                        z3="0.0908"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.36678"
                        y3="-0.2044"
                        z3="-0.04762"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.2715"
                        y3="-1.48627"
                        z3="1.02895"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.32859"
                        y3="2.3563"
                        z3="-0.71679"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.11409"
                        y3="-0.86121"
                        z3="1.01606"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.88549"
                        y3="2.98004"
                        z3="-0.74704"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.4587"
                        y3="-0.97511"
                        z3="0.58865"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.88631"
                        y3="1.71337"
                        z3="-0.02164"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.93102"
                        y3="-2.16544"
                        z3="-0.23894"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.3535"
                        y3="-2.08015"
                        z3="-0.17583"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.63333"
                        y3="2.20162"
                        z3="0.17806"/>
                  <atom elementType="H"
                        id="a40"
                        x3="10.12866"
                        y3="0.55995"
                        z3="0.16676"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.13401"
                        y3="-3.29781"
                        z3="-0.0423"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.71514"
                        y3="0.63446"
                        z3="0.11504"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.11959"
                        y3="2.60096"
                        z3="0.25499"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.84666"
                        y3="-0.45563"
                        z3="-0.11806"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.04171"
                        y3="-1.2592"
                        z3="-0.1571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
               </bondArray>
               <formula concise="C 21 H 15 Cl 1 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">407.7020999999997</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/C21H15ClN4O4/c22-17-8-4-15(5-9-17)20(27)24-18-10-6-16(7-11-18)21(28)25-23-13-14-2-1-3-19(12-14)26(29)30/h1-13,24-25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,27,20,21,14,15,25,26,12,13,22,30,19,16,11,29,10,23,17,18,1,8,6,7,9,2,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:45ClO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;;s10;s10;s11s12;s11s13;;s2s6s16;s3s7s11;;s16;s16;s19;s9s22;s19;s20;s21;s23;s24s27;s1s25s26;s8s19;s12;s13;s14;s15;s6;s20;s21;s22;s24;s25;s26;s27;s28;s7;s30;/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-5121.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=000057688-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000057688</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 16 16 16 16 14 14 14 14 12 12 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="45">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="45">3 0 0 0 0 2 2 2 2 0 0 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="45">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 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">0.000170 0.000028 0.046026 0.012835</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.272439e-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">2433.6663373046</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">338</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="10.850759"
                                 y3="-2.272242"
                                 z3="0.213485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.453467"
                                 y3="1.850475"
                                 z3="-0.601338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.548717"
                                 y3="2.778316"
                                 z3="-0.022334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-10.29376"
                                 y3="-1.723297"
                                 z3="-0.077089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.514775"
                                 y3="-3.1415"
                                 z3="-0.227685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.313595"
                                 y3="-0.048874"
                                 z3="0.181031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.1747"
                                 y3="0.514692"
                                 z3="0.000922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.518164"
                                 y3="0.798365"
                                 z3="0.041231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-9.025719"
                                 y3="-1.95985"
                                 z3="-0.1187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.964308"
                                 y3="0.385063"
                                 z3="0.132475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.205422"
                                 y3="1.100507"
                                 z3="0.075656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.973109"
                                 y3="-0.513668"
                                 z3="0.617127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.567788"
                                 y3="1.659006"
                                 z3="-0.363844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.613502"
                                 y3="-0.160863"
                                 z3="0.588564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.204276"
                                 y3="1.998656"
                                 z3="-0.381158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.75386"
                                 y3="-0.13005"
                                 z3="-0.089805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.467922"
                                 y3="0.647005"
                                 z3="-0.202516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.220554"
                                 y3="1.564267"
                                 z3="0.024755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.813665"
                                 y3="0.045649"
                                 z3="-0.002286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.954584"
                                 y3="0.621254"
                                 z3="-0.003518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.828225"
                                 y3="-1.548462"
                                 z3="-0.107307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.70942"
                                 y3="-1.049346"
                                 z3="-0.081317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.096358"
                                 y3="-0.803684"
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                           <atom elementType="C"
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                                 y3="1.366959"
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                           <atom elementType="C"
                                 id="a25"
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                           <atom elementType="C"
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                                 y3="-2.206267"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.631438"
                                 y3="0.496252"
                                 z3="0.08458">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.729936"
                                 y3="1.582365"
                                 z3="0.161882">
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                           <atom elementType="C"
                                 id="a29"
                                 x3="9.244318"
                                 y3="-1.429728"
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                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.366776"
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                           <atom elementType="H"
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                                 id="a42"
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                                 z3="0.115036">
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                                 id="a43"
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                                 id="a44"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 Cl 1 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7020999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15ClN4O4/c22-17-8-4-15(5-9-17)20(27)24-18-10-6-16(7-11-18)21(28)25-23-13-14-2-1-3-19(12-14)26(29)30/h1-13,24-25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,27,20,21,14,15,25,26,12,13,22,30,19,16,11,29,10,23,17,18,1,8,6,7,9,2,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:45ClO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;;s10;s10;s11s12;s11s13;;s2s6s16;s3s7s11;;s16;s16;s19;s9s22;s19;s20;s21;s23;s24s27;s1s25s26;s8s19;s12;s13;s14;s15;s6;s20;s21;s22;s24;s25;s26;s27;s28;s7;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.441298 17.306611 5.100420 7.705918 6.350882 5.329801 7.535176 6.697781 2.164551 2.649238 9.108207 13.801126 1.094394 3.430220 14.855019 16.179665 14.230170 2.181148 3.924109 16.562874 15.617878 3.425764 12.402287 6.547336 4.655046 8.468275 7.151372 4.398740 0.000000 4.941656 4.060411 8.968501 16.231606 14.478733 2.696713 8.540682 9.907049 14.958631 3.929930 6.599075 4.373353 5.094435 5.742737 6.300950 2.200480 2.850546 8.070017 11.953344 3.451941 1.096799 12.690592 14.094776 12.773337 3.927998 2.154458 14.807239 14.171390 3.409980 10.484598 3.932032 5.238997 6.310253 7.224358 2.066274 4.349197 0.000000 17.209732 12.451316 6.834776 3.957621 2.408376 10.864635 4.922072 4.046242 2.675539 9.643330 7.293781 8.509701 9.675017 7.266845 8.590620 13.251909 12.131943 6.298342 2.200127 14.561884 13.192618 1.094610 2.164816 3.459780 15.696353 14.428547 3.448866 3.927168 15.613647 2.735312 8.728957 10.663841 6.468126 8.850692 10.895370 14.737257 12.284971 0.000000 17.080453 11.119704 4.129988 6.098333 6.084099 10.198335 3.852171 2.542001 5.377191 8.787567 5.942555 8.088478 8.236894 6.691244 6.863437 12.607573 11.216036 4.461200 2.171001 13.680714 13.016716 3.434241 3.891561 1.094509 15.003816 14.399587 3.450458 2.186205 15.314656 2.728372 8.764178 9.007810 6.367512 6.629992 10.588164 13.529931 12.368474 4.356307 0.000000 2.923167 4.910489 11.887731 20.551109 19.011421 5.846871 12.304565 13.649488 19.321523 7.166572 9.938372 8.238238 7.658741 9.551743 9.056202 3.454161 4.676159 11.394454 15.951518 2.181600 3.925991 16.916632 18.277092 16.487431 1.093496 3.450928 18.760390 17.887844 2.178680 14.517161 8.164893 7.088623 10.375690 9.598335 5.889220 2.528637 5.021211 16.695781 15.847260 0.000000 2.915122 5.831183 11.431314 18.494947 16.650552 5.020064 10.991204 12.351470 17.211982 6.349798 9.067615 6.792865 7.460313 8.172912 8.728609 3.455689 4.763956 10.542874 14.342873 3.923362 2.183924 15.012813 16.420889 15.206989 3.450581 1.093505 17.189860 16.598874 2.177207 12.877845 6.228830 7.450906 8.665349 9.615041 4.393285 5.017337 2.484778 14.539203 14.826731 4.347948 0.000000 20.770531 15.234127 8.444258 2.435310 3.976961 14.045526 7.542257 6.199586 2.694511 12.681916 9.931584 11.755234 12.334886 10.370037 11.015487 16.488011 15.186391 8.545802 3.947404 17.670130 16.688248 3.450816 2.170621 3.454756 18.931282 18.014645 1.092907 2.200401 19.071513 5.416196 12.207058 13.183155 9.758543 10.891207 14.272799 17.635022 15.898648 4.330633 4.372774 19.844014 18.277850 0.000000 19.586319 13.620732 6.579112 4.851443 5.776244 12.712637 6.305455 4.946528 4.664944 11.303891 8.461047 10.568566 10.746638 9.165468 9.364929 15.126029 13.734907 6.980287 3.451534 16.197687 15.517283 3.927647 3.417152 2.170667 17.522326 16.893891 2.172746 1.094547 17.826347 4.695233 11.192815 11.491951 8.755221 9.068586 13.081013 16.032880 14.845268 5.021700 2.519300 18.362250 17.293448 2.536237 0.000000 12.830994 7.670951 3.249048 8.541791 7.189556 6.180908 1.031157 2.095662 7.334958 4.890288 2.582655 3.890307 4.900960 2.576546 3.924401 8.606725 7.397703 2.119521 4.000228 9.860889 8.743455 4.899011 6.259920 4.853750 11.062038 10.074074 6.854223 6.232554 11.135630 2.533589 4.397391 5.920184 2.110102 4.434416 6.366067 9.972190 7.964313 4.791035 4.635463 12.021682 10.377741 7.947055 6.987956 0.000000 14.931487 10.001293 4.747076 6.269759 4.853485 8.449284 2.580194 2.132373 5.033160 7.202207 4.864211 6.110101 7.228013 4.840805 6.179339 10.854672 9.698909 3.995494 2.205995 12.143757 10.873900 2.677021 4.081943 3.500077 13.306664 12.153106 4.919918 4.666822 13.289438 1.109168 6.427665 8.228392 4.118368 6.526600 8.537788 12.293589 10.014154 2.453295 3.823982 14.290338 12.345743 5.987305 5.630250 2.337846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H15ClN4O4</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="-10.506644"
                                 y3="1.945769"
                                 z3="0.095438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.021652"
                                 y3="-2.090133"
                                 z3="-0.550972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.996303"
                                 y3="-2.848691"
                                 z3="0.081173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="10.645614"
                                 y3="1.830355"
                                 z3="-0.11694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.837952"
                                 y3="3.204346"
                                 z3="-0.324959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.924421"
                                 y3="-0.139573"
                                 z3="0.163406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.574814"
                                 y3="-0.573121"
                                 z3="0.022032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.923758"
                                 y3="-0.826844"
                                 z3="0.076511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="9.373065"
                                 y3="2.038535"
                                 z3="-0.170764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.566209"
                                 y3="-0.546596"
                                 z3="0.134678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.207192"
                                 y3="-1.20559"
                                 z3="0.111991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.595689"
                                 y3="0.390095"
                                 z3="0.58831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.141448"
                                 y3="-1.829463"
                                 z3="-0.312893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.228922"
                                 y3="0.065088"
                                 z3="0.576576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.771091"
                                 y3="-2.140828"
                                 z3="-0.313864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.364886"
                                 y3="-0.119733"
                                 z3="-0.116906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.062621"
                                 y3="-0.873271"
                                 z3="-0.19717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.642707"
                                 y3="-1.640886"
                                 z3="0.082237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.203185"
                                 y3="-0.028244"
                                 z3="0.011317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.549961"
                                 y3="-0.892357"
                                 z3="-0.006041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.46878"
                                 y3="1.295181"
                                 z3="-0.187287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.076159"
                                 y3="1.081627"
                                 z3="-0.105895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.467757"
                                 y3="0.866972"
                                 z3="-0.047896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.755493"
                                 y3="-1.332808"
                                 z3="0.183675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-8.813625"
                                 y3="-0.273972"
                                 z3="0.063235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.727948"
                                 y3="1.929597"
                                 z3="-0.124886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="9.029428"
                                 y3="-0.416074"
                                 z3="0.122537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.150529"
                                 y3="-1.517256"
                                 z3="0.237675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.882547"
                                 y3="1.133189"
                                 z3="0.00851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.751559"
                                 y3="0.189529"
                                 z3="-0.047212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.915753"
                                 y3="1.370824"
                                 z3="0.962902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.886287"
                                 y3="-2.555181"
                                 z3="-0.641761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.482388"
                                 y3="0.795923"
                                 z3="0.979743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.430614"
                                 y3="-3.128193"
                                 z3="-0.642166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.090253"
                                 y3="0.797892"
                                 z3="0.535935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.458846"
                                 y3="-1.982716"
                                 z3="0.016599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.58419"
                                 y3="1.925547"
                                 z3="-0.339299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.69913"
                                 y3="2.100519"
                                 z3="-0.239602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.067262"
                                 y3="-2.179353"
                                 z3="0.27113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-9.72543"
                                 y3="-0.870425"
                                 z3="0.155919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.811017"
                                 y3="3.017945"
                                 z3="-0.190864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="10.115669"
                                 y3="-0.530282"
                                 z3="0.161058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.561029"
                                 y3="-2.523295"
                                 z3="0.369615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.227008"
                                 y3="0.385018"
                                 z3="-0.133804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.404935"
                                 y3="1.232487"
                                 z3="-0.19669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 15 Cl 1 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">407.7020999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H15ClN4O4/c22-17-8-4-15(5-9-17)20(27)24-18-10-6-16(7-11-18)21(28)25-23-13-14-2-1-3-19(12-14)26(29)30/h1-13,24-25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,27,20,21,14,15,25,26,12,13,22,30,19,16,11,29,10,23,17,18,1,8,6,7,9,2,3,4,5/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1,28.1,29.1,30.1/rA:45ClO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s6;;s10;s10;s11s12;s11s13;;s2s6s16;s3s7s11;;s16;s16;s19;s9s22;s19;s20;s21;s23;s24s27;s1s25s26;s8s19;s12;s13;s14;s15;s6;s20;s21;s22;s24;s25;s26;s27;s28;s7;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4918319 0.0265650 0.0252675</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= 23005 NPrTT= 119015 LenC2= 14250 LenP2D= 44047.</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= 338 RedAO= T EigKep= 5.62D-04 NBF= 338</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338</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= 280 281 281 281 281 MxSgAt= 45 MxSgA2= 45.</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">-1786.70274632571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1785.17267236549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.530073960217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.37370164401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.798970721483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1784.54120631955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167504675537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.07528584282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.534079523275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.24379455704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168508714212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32928714277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085492585735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.32618035357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003106789200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.30972507977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016455273806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35553626895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045811189185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35726636544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001730096488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35734680385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080438412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35736098137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014177524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749595009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134968715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749545719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000492895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35749345967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001997523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35750127619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007816519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35750717125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005895058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35750759145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000420203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35750760038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35750760111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35750760112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1787.35750760113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1787.35750760</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.779888128369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.055365100021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.054453126746e+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">IVT=      365980 IEndB=      365980 NGot=   402653184 MDV=   402418427</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402418427 LenY=   402303742</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">Fock matrices will be formed incrementally for  20 cycles.</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652392 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 510000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 1.75D+03 2.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.10D+03 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.73D+00 1.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.08D-03 5.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 4.75D-07 7.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 4.38D-11 7.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 9.64D-15 1.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 701 with 138 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 363.58 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">687.302 1.720 292.088 1.429 4.296 111.361</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1066.922 3.016 711.854 7.812 17.079 177.286</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">PT6474.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-23T15:36:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-100.72368 -18.80492 -18.80474 -18.76349 -18.75336 -14.21544 -14.08449 -14.07187 -14.06646 -10.03472 -10.02295 -9.99465 -9.98566 -9.98251 -9.96682 -9.95402 -9.95379 -9.95317 -9.94874 -9.94552 -9.94512 -9.94413 -9.94339 -9.94186 -9.94067 -9.94000 -9.93916 -9.93720 -9.92859 -9.92388 -9.20268 -7.02848 -7.01479 -7.01422 -1.11399 -0.98437 -0.97815 -0.95861 -0.93955 -0.89261 -0.83572 -0.82869 -0.80922 -0.79582 -0.78727 -0.74676 -0.72766 -0.71896 -0.71685 -0.70639 -0.69719 -0.65004 -0.63962 -0.61794 -0.59295 -0.59004 -0.58010 -0.57495 -0.56139 -0.55092 -0.54398 -0.52420 -0.51059 -0.50072 -0.48936 -0.48234 -0.47285 -0.46002 -0.45742 -0.45179 -0.44786 -0.43194 -0.42871 -0.42694 -0.42051 -0.41898 -0.41499 -0.41047 -0.40927 -0.40738 -0.40198 -0.38773 -0.37790 -0.37635 -0.36989 -0.36020 -0.35499 -0.35428 -0.35183 -0.34371 -0.34155 -0.33606 -0.32788 -0.31121 -0.29368 -0.28825 -0.27995 -0.27264 -0.26621 -0.26378 -0.26135 -0.25810 -0.25443 -0.24800 -0.24280 -0.23124 -0.22775 -0.21930 -0.21799</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.14298 -0.11492 -0.10274 -0.07771 -0.07424 -0.06548 -0.05941 -0.03374 -0.02651 -0.01662 0.00602 0.02575 0.02701 0.04932 0.06674 0.07155 0.07833 0.07888 0.08119 0.08693 0.10329 0.10832 0.12035 0.12399 0.12481 0.12805 0.12855 0.13117 0.13798 0.14297 0.15072 0.15144 0.15568 0.15799 0.17076 0.17345 0.18105 0.18203 0.19255 0.19494 0.20349 0.21377 0.21990 0.22153 0.23219 0.23310 0.23637 0.24590 0.24790 0.25246 0.25990 0.26152 0.27201 0.27359 0.27611 0.27939 0.28129 0.28918 0.29126 0.29920 0.30378 0.30626 0.30675 0.31075 0.31421 0.31874 0.32260 0.32734 0.33271 0.33289 0.34064 0.34284 0.35016 0.35185 0.35326 0.35610 0.35927 0.36564 0.36610 0.36874 0.37193 0.37629 0.37923 0.38028 0.38546 0.38745 0.39050 0.39288 0.39820 0.40235 0.40784 0.41407 0.41618 0.41735 0.42678 0.43382 0.44334 0.45127 0.45796 0.46226 0.47115 0.47728 0.48087 0.49182 0.49287 0.50034 0.50485 0.51746 0.52154 0.53275 0.53733 0.54583 0.56360 0.56798 0.57517 0.58243 0.58606 0.59272 0.59757 0.59974 0.60693 0.60940 0.61420 0.62820 0.63725 0.64292 0.65129 0.65452 0.66819 0.66899 0.67293 0.68083 0.69727 0.70607 0.72039 0.72866 0.73816 0.74254 0.74736 0.75780 0.78645 0.79216 0.80707 0.81109 0.81802 0.82800 0.84649 0.85364 0.87379 0.88343 0.89465 0.89931 0.90607 0.91598 0.91755 0.92586 0.93592 0.93869 0.94603 0.95900 0.96310 0.97278 0.98214 1.01322 1.01811 1.02950 1.04648 1.06432 1.06543 1.08462 1.08513 1.11160 1.12343 1.15627 1.15998 1.16343 1.17292 1.18222 1.21329 1.26024 1.27136 1.28450 1.31379 1.33448 1.34924 1.37375 1.39909 1.42300 1.43771 1.45911 1.51516 1.54960 1.67739 1.70092 1.73712 5.85470 5.88640 5.88913 8.78795 22.23038 22.24563 22.28760 22.45427 22.48216 22.49941 22.52716 22.53434 22.54470 22.54875 22.56119 22.58295 22.62385 22.62834 22.63347 22.66190 22.67736 22.70014 22.74173 22.74485 22.75945 31.33765 31.40617 31.47903 31.52124 41.44354 41.53841 41.54111 41.54804 217.68980</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl O O O O N N N N C C 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="45">-0.035331 -0.252153 -0.215696 -0.203440 -0.209176 -0.474656 -0.422250 0.071260 0.020958 0.512609 0.287799 -0.474325 -0.339714 -0.338263 -0.363721 0.264045 0.140167 0.167842 0.484866 -0.328028 -0.338693 -0.509496 0.382638 -0.371394 -0.208397 -0.219318 -0.359018 -0.182390 -0.099572 -0.382014 0.224618 0.315751 0.222823 0.275150 0.313926 0.282150 0.220887 0.281285 0.294817 0.264476 0.261232 0.288935 0.243893 0.290570 0.214346</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O O O N N N N C C 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="30">-0.035331 -0.252153 -0.215696 -0.203440 -0.209176 -0.160730 -0.131680 0.071260 0.020958 0.512609 0.287799 -0.249707 -0.023962 -0.115441 -0.088572 0.264045 0.140167 0.167842 0.484866 -0.045877 -0.117806 -0.228211 0.382638 -0.076577 0.056078 0.041915 -0.070083 0.061503 -0.099572 -0.167667</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.08962144e+00 1.24773033e+00 4.25927622e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.87302162e+02 1.72005558e+00 2.92088465e+02 1.42898679e+00 4.29570179e+00 1.11360722e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.1810 -0.0016 0.0007 0.0020 2.1237 2.7194 13.6479 14.9784 17.2600</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">13.6388 14.9296 17.2397 31.1578 36.2398 47.5134 53.5021 65.5088 80.9903 91.7414 96.5862 115.2986 130.8730 159.7161 166.6507 184.1631 208.9827 229.0422 255.8428 264.5111 273.6427 298.8615 312.0946 321.0800 345.8252 374.5799 380.7219 407.5147 410.4906 417.1369 424.7094 447.3576 464.5630 484.8488 516.6413 525.5833 532.2390 535.6412 621.1646 622.3068 631.8744 636.4438 642.2289 649.5865 678.1400 678.6442 681.8666 689.5292 704.0525 713.0304 742.3698 759.4637 774.9796 812.8300 824.5068 827.7685 828.6201 852.1774 855.1596 866.7793 887.4866 908.0271 923.1312 945.1369 950.3883 952.0578 963.2040 986.2515 986.4420 998.7686 1002.5512 1011.4883 1014.6232 1029.7300 1072.8035 1083.7275 1084.2870 1091.2096 1115.0594 1124.4899 1136.9436 1174.6024 1188.8222 1194.5824 1212.6232 1235.9871 1242.5327 1246.0789 1266.9685 1297.5303 1299.6867 1308.8169 1332.0130 1365.5560 1369.0079 1372.2545 1396.6772 1400.8609 1420.9016 1435.6340 1471.5601 1474.5237 1494.7917 1498.9192 1515.0515 1566.3332 1568.5703 1581.2442 1592.1376 1597.2538 1609.8524 1616.7160 1621.0875 1626.7966 2974.7040 3111.6394 3124.6142 3137.4481 3152.0588 3159.4630 3160.4201 3162.2753 3170.9817 3172.3912 3178.4118 3188.5776 3201.0019 3385.8092 3530.8217</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">6.8542 6.2387 7.8869 7.3094 5.5421 8.8467 6.8215 7.0676 7.0867 8.3418 6.8885 9.7881 6.4159 7.3864 7.9131 5.4148 9.3932 3.1865 6.7436 6.1366 6.8503 5.8002 5.7108 8.7222 5.3564 8.2167 7.4515 2.8787 3.0636 6.6160 3.2604 6.4649 5.5648 4.4338 5.2781 3.8485 5.0902 4.0415 3.5505 4.9950 1.7731 4.6754 3.0790 1.7081 4.9973 5.8592 4.2076 2.4040 5.7323 7.0951 3.5226 4.3567 8.0126 2.7845 1.4866 1.9000 1.4369 1.5877 6.6385 5.5389 1.4761 1.4417 4.2071 1.3963 1.3753 1.6119 1.3846 6.2024 1.3814 4.1008 3.2051 1.4076 1.3659 4.0321 4.1292 1.8440 2.5803 1.6190 1.3898 2.1111 2.0589 1.1499 1.1279 1.1651 4.8442 2.4384 2.6520 3.3371 2.0958 1.2775 1.4543 1.4168 1.6702 4.6879 5.2185 10.5353 4.1190 4.8180 4.3812 3.5814 2.2426 2.3317 2.2246 2.2782 2.5098 6.7295 8.0930 5.1189 5.8903 6.1220 4.8379 6.8587 6.8812 7.1545 1.0873 1.0873 1.0895 1.0960 1.0882 1.0889 1.0911 1.0918 1.0948 1.0953 1.0976 1.0967 1.0950 1.0750 1.0759</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0008 0.0008 0.0014 0.0042 0.0043 0.0118 0.0115 0.0179 0.0274 0.0414 0.0379 0.0767 0.0647 0.1110 0.1295 0.1082 0.2417 0.0985 0.2601 0.2530 0.3022 0.3052 0.3277 0.5298 0.3774 0.6793 0.6364 0.2817 0.3042 0.6783 0.3465 0.7623 0.7076 0.6141 0.8301 0.6264 0.8496 0.6832 0.8072 1.1397 0.4171 1.1158 0.7482 0.4247 1.3540 1.5899 1.1526 0.6734 1.6741 2.1253 1.1438 1.4806 2.8353 1.0839 0.5954 0.7670 0.5813 0.6793 2.8603 2.4518 0.6850 0.7004 2.1123 0.7349 0.7319 0.8608 0.7569 3.5546 0.7920 2.4102 1.8980 0.8485 0.8285 2.5190 2.8000 1.2760 1.7873 1.1358 1.0181 1.5728 1.5681 0.9347 0.9392 0.9796 4.1968 2.1948 2.4123 3.0529 1.9822 1.2672 1.4474 1.4299 1.7460 5.1505 5.7625 11.6887 4.7341 5.5706 5.2117 4.3490 2.8612 2.9869 2.9286 3.0157 3.3942 9.7275 11.7318 7.5410 8.7973 9.2022 7.3871 10.5624 10.6543 11.1557 5.6685 6.2027 6.2672 6.3563 6.3699 6.4045 6.4212 6.4329 6.4861 6.4945 6.5328 6.5697 6.6105 7.2608 7.9025</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.0220 1.5367 0.5684 0.5644 5.6672 2.3781 0.6927 0.5749 6.5772 4.9938 4.6900 0.3350 0.7274 0.9747 4.3455 0.3948 4.8753 25.3734 13.0890 1.9491 0.1372 19.4595 1.0186 0.7863 1.9580 2.3974 0.6504 0.6826 0.1422 3.3097 0.0999 5.4375 26.1619 9.6142 13.8081 22.9810 10.5971 2.2829 19.1753 8.7841 40.0175 3.4979 22.5494 28.0688 19.3230 35.3684 29.0649 48.7793 13.3531 5.2612 23.5598 14.4859 18.7561 34.8697 44.2067 12.0665 31.5226 37.8858 7.6681 45.4384 46.1376 1.8510 47.2515 1.8049 1.1356 56.5334 0.1476 1.6674 6.5405 61.6095 13.7156 1.3297 2.0576 6.6394 26.9231 8.4342 106.7850 30.7369 39.8128 334.1720 127.0521 27.5331 26.3344 256.2988 369.4449 468.3158 333.5612 28.8979 51.9181 2.5126 2.2005 143.9018 14.8056 351.3351 0.4883 71.6151 6.5025 20.9013 23.3397 23.4373 252.1114 161.7693 244.0826 563.9047 49.6985 57.7876 18.5341 80.1741 15.4522 119.5273 95.3634 2.5478 189.2328 118.5539 49.1885 30.5152 16.8555 16.1077 7.5070 0.1458 0.7915 4.0845 6.3323 2.3292 2.6360 3.8706 6.2795 5.5144 12.2323</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">17 8 8 8 8 7 7 7 7 6 6 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>
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</module>
